data_6bzj_residue ############################ # Computer software used # ############################ 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 6bzj _Structure_validation_residue.Date_analyzed 2019-01-11 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 ' 12' ' ' LEU . . . . . . . . . . . . . 61.4 tp . . . . . 0 C--O 1.23 0.062 0 N-CA-C 110.138 -0.319 . . . . 0.0 110.138 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.59 -39.5 94.54 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.455 179.731 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.54 -39.78 92.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.454 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.48 -44.43 97.11 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.31 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.35 -39.58 93.59 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.54 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.45 -39.79 92.11 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.513 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.12 93.01 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.571 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.74 -39.74 95.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.489 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.21 -44.38 97.38 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.181 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 64.6 tttm -60.69 -44.05 97.0 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.299 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.88 -44.07 97.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.608 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 89.4 mt . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 -179.99 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.1 m-20 . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.817 0.341 . . . . 0.0 110.445 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -63.6 -39.61 94.81 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.646 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.09 -43.54 98.73 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.643 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -63.26 -39.79 95.6 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.598 179.642 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -61.14 -43.79 98.33 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.432 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.63 -42.4 98.83 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.144 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.23 -40.3 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.492 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.46 99.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.299 179.898 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 25.8 mmt85 -62.79 -39.49 94.41 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.326 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.03 -43.38 98.97 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.171 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.07 92.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.487 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.3 tp -61.28 -44.55 97.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.8 mm-40 . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.44 -179.979 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.466 ' N ' ' CD1' ' A' ' 12' ' ' LEU . 8.3 mp . . . . . 0 C--O 1.231 0.083 0 CA-C-O 120.561 0.219 . . . . 0.0 111.052 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.34 -42.28 98.42 Favored 'General case' 0 C--N 1.328 -0.331 0 C-N-CA 120.663 -0.415 . . . . 0.0 110.056 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.45 -40.31 94.0 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.407 -0.361 . . . . 0.0 110.729 -179.851 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 93.3 mt -63.29 -39.55 94.89 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.947 0.403 . . . . 0.0 110.376 179.828 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.78 -43.49 97.99 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.359 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.36 -39.6 91.2 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.567 -179.879 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.51 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.698 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.84 -39.83 95.56 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.677 -179.829 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.5 mt -62.82 -39.24 93.7 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.501 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.42 -43.54 96.65 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.461 -179.867 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -60.51 -43.59 96.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.394 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.5 mp . . . . . 0 C--N 1.328 -0.347 0 CA-C-N 116.189 -0.459 . . . . 0.0 109.99 179.615 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.6 t0 . . . . . 0 N--CA 1.458 -0.031 0 CA-C-O 120.875 0.369 . . . . 0.0 110.627 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.15 -46.44 89.67 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.681 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.0 -42.91 99.34 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.546 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.6 -44.21 96.53 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.638 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 94.9 mtt-85 -63.39 -39.57 94.86 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.603 179.585 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.66 -42.6 99.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.177 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -39.47 90.55 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.565 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.31 -40.71 95.19 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.505 -179.788 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -61.69 -39.8 92.73 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.787 -179.762 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.19 -39.87 94.17 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.586 179.847 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.98 92.91 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.495 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.46 -43.99 97.9 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.388 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 . . . . . 0 CA--C 1.537 0.453 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.373 -179.824 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 93.3 mt . . . . . 0 C--O 1.233 0.189 0 CA-C-O 120.814 0.34 . . . . 0.0 110.343 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.82 -39.6 94.61 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.568 179.59 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.21 -43.5 98.78 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.503 -179.868 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.9 -39.67 95.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.51 -44.38 96.07 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.357 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.01 -43.03 99.49 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.699 -179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.12 92.67 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.672 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.71 -39.54 94.32 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.592 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.28 -44.49 97.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.282 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.09 -43.07 99.44 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.219 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 80.1 ttt180 -60.61 -43.97 96.85 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.41 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.363 179.978 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.527 ' OD1' ' N ' ' A' ' 30' ' ' HIS . 59.1 p30 . . . . . 0 C--O 1.231 0.095 0 CA-C-O 120.66 0.266 . . . . 0.0 110.736 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.527 ' N ' ' OD1' ' A' ' 29' ' ' ASP . 64.1 t-80 -61.01 -43.92 98.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.818 0.342 . . . . 0.0 110.318 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.41 -38.69 88.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.448 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.2 -41.54 93.21 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.209 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 78.8 ttt180 -59.77 -43.03 94.55 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.398 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 95.7 mt-10 -62.86 -40.21 96.77 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.422 179.61 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.84 92.44 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.138 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.73 -45.13 95.45 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.431 -0.35 . . . . 0.0 110.899 -179.311 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -64.11 -39.67 94.55 Favored 'General case' 0 C--N 1.33 -0.269 0 C-N-CA 120.747 -0.381 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.4 mttm -62.47 -39.75 94.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.586 179.894 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.46 -40.72 95.52 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.541 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.6 mt -63.47 -39.19 93.8 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 179.896 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 . . . . . 0 CA--C 1.538 0.516 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.38 -179.681 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt . . . . . 0 N--CA 1.461 0.086 0 CA-C-O 120.648 0.261 . . . . 0.0 110.916 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.422 ' OE2' ' OD2' ' A' ' 17' ' ' ASP . 16.2 tm-20 -61.66 -39.81 92.7 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.51 -0.313 . . . . 0.0 110.45 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -59.99 -42.11 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.538 -179.791 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.3 mt -62.43 -39.24 92.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.34 -0.391 . . . . 0.0 110.227 179.918 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 57.8 tptt -60.21 -43.77 95.68 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.284 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . 0.422 ' OD2' ' OE2' ' A' ' 13' ' ' GLU . 98.6 m-20 -61.29 -39.61 91.1 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.501 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.17 92.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.501 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.79 -42.4 98.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.394 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.55 -39.49 93.78 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.31 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.64 -42.96 97.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.37 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.12 -39.99 94.41 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.673 -179.836 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.8 mp . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.445 179.742 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.831 0.348 . . . . 0.0 110.566 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.62 ' CD2' ' NH1' ' A' ' 33' ' ' ARG . 73.6 m80 -63.26 -40.01 96.21 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.456 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.89 -40.02 93.96 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.821 -179.869 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.3 ttpp -60.72 -45.78 92.92 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.702 -179.797 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . 0.62 ' NH1' ' CD2' ' A' ' 30' ' ' HIS . 89.7 mtm180 -64.36 -39.26 93.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.632 179.567 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.54 -42.63 99.1 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.188 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.14 93.07 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.539 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 78.0 mm-40 -62.99 -39.66 95.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.508 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.65 -39.61 94.41 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.483 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.92 -43.56 98.42 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.27 -40.72 95.13 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.791 -179.879 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.5 mt -63.29 -39.58 94.97 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.38 179.864 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.556 -179.938 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.5 tp . . . . . 0 C--O 1.232 0.167 0 CA-C-O 120.755 0.312 . . . . 0.0 110.163 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.47 -42.35 98.64 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.063 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.94 -43.43 98.66 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.475 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.32 -44.55 97.01 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.284 179.838 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.79 -43.9 97.53 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.263 179.909 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.04 -43.23 99.19 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.584 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.14 -40.11 92.59 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.517 179.903 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.77 -41.55 97.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.041 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.0 -43.74 98.45 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.416 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -61.83 -39.86 93.28 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.583 -179.885 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 82.8 mtp180 -62.97 -39.54 95.0 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.498 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.7 tp . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.324 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 66.8 t0 . . . . . 0 C--O 1.23 0.071 0 CA-C-O 120.777 0.322 . . . . 0.0 110.516 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.53 89.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.522 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.71 -39.62 92.15 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.558 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 20.2 mmmt -62.51 -39.55 93.88 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.369 179.824 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 29.6 tpt180 -60.36 -44.7 95.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.358 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.78 -39.48 94.36 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.493 179.652 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.18 93.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.637 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -62.0 -42.53 99.25 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.597 -179.886 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 77.4 mtp85 -62.74 -40.8 98.36 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.997 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -63.42 -39.45 94.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.403 -0.362 . . . . 0.0 110.636 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.21 -40.42 93.89 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.696 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.3 mt -63.11 -39.69 95.44 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.529 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.156 179.961 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.806 0.336 . . . . 0.0 110.433 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.51 -39.72 95.18 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.616 179.724 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.58 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.31 -44.1 97.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.363 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.9 mmtt -61.85 -39.82 93.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.45 -179.875 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.63 -39.95 93.11 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.486 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.67 -39.75 92.51 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.677 179.861 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.56 -42.09 98.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.468 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.01 -44.94 96.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.269 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.61 -39.61 94.32 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.55 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.2 ttt85 -60.78 -43.96 97.41 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.464 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.445 179.982 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 CA--C 1.527 0.065 0 CA-C-O 120.702 0.286 . . . . 0.0 110.753 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 89.6 m-70 -64.22 -39.39 93.88 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.565 179.779 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.48 -39.53 91.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.6 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -62.98 -39.67 95.41 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.52 179.665 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -63.34 -39.57 94.92 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.407 179.747 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.38 98.94 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.338 -179.873 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.17 93.2 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.85 -39.68 95.13 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.576 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.78 -44.23 97.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.389 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -62.42 -39.69 94.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.474 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.26 -40.22 93.29 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.534 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.35 -44.58 96.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.225 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.2 mm-40 . . . . . 0 C--N 1.331 -0.234 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.46 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.1 mt . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.729 0.299 . . . . 0.0 110.35 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.47 -42.64 99.09 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.352 -179.888 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.17 -43.64 98.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.488 179.841 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 61.1 tp -61.6 -44.52 96.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.244 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.8 -44.02 97.38 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.37 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.62 -39.61 91.9 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.57 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.94 92.42 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.595 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.49 99.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.36 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.84 -39.68 95.1 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.375 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.12 -43.13 99.35 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.182 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 80.1 ttt180 -60.79 -43.72 97.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.416 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.376 -179.957 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.6 m-20 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.777 0.323 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.49 -39.78 95.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.478 179.864 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.71 -39.53 91.81 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.563 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.7 -43.67 97.51 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.271 -179.874 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -63.27 -39.55 94.91 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.478 179.826 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.95 -42.72 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.344 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.54 -38.91 89.17 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.548 179.661 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 52.8 tp10 -60.74 -42.67 97.82 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.659 -179.478 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.9 mtm-85 -62.34 -40.13 95.39 Favored 'General case' 0 C--N 1.33 -0.279 0 C-N-CA 120.565 -0.454 . . . . 0.0 110.588 -179.65 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -63.01 -39.4 94.65 Favored 'General case' 0 C--N 1.329 -0.323 0 C-N-CA 120.849 -0.341 . . . . 0.0 110.571 179.637 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.13 92.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.643 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.4 mt -62.84 -39.75 95.34 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.348 -0.387 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.015 179.926 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.5 mt . . . . . 0 C--O 1.23 0.058 0 CA-C-O 120.744 0.307 . . . . 0.0 110.518 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.59 -39.71 95.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.345 -0.389 . . . . 0.0 110.577 179.766 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.61 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.738 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.74 -39.88 95.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.675 -179.703 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.4 -39.78 94.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.664 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.2 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.545 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -39.78 91.77 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.679 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.26 -42.48 98.7 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.598 -179.781 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.6 mp -66.12 -39.45 89.92 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.276 -0.42 . . . . 0.0 109.963 179.65 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 21.3 ttmm -60.79 -43.97 97.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.127 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.6 ttp180 -62.8 -39.13 93.33 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.861 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 58.9 tp . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 115.886 -0.597 . . . . 0.0 112.006 -178.68 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.773 0.321 . . . . 0.0 110.676 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 53.7 m170 -63.85 -39.52 94.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.625 -179.878 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.1 -43.33 99.04 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.72 -179.876 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.11 -39.53 94.96 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.679 179.841 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 59.8 ttt85 -60.83 -43.3 98.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.54 -179.888 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.38 -42.22 98.36 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.241 -179.897 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.18 -39.59 90.72 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.585 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.2 -38.82 90.59 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.768 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -59.74 -43.62 94.17 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.58 -179.611 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.96 -39.43 92.1 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.478 -0.328 . . . . 0.0 110.771 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.1 -40.73 94.86 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.392 -0.367 . . . . 0.0 110.614 -179.872 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 8.9 mp -69.27 -39.09 78.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.28 -0.418 . . . . 0.0 109.953 179.583 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 -179.96 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 92.7 mt . . . . . 0 C--O 1.23 0.061 0 CA-C-O 120.909 0.385 . . . . 0.0 110.445 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.52 -39.48 94.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.644 179.763 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.34 -39.84 92.03 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.592 -179.9 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -63.05 -39.64 95.34 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.367 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.89 -43.62 98.23 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.275 -179.891 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.9 t0 -60.88 -43.23 98.72 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.603 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.03 92.6 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.708 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.59 -39.84 94.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.266 -0.424 . . . . 0.0 110.739 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.4 mt -63.05 -39.6 95.2 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.36 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.37 -39.56 93.56 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.581 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 tpt180 -60.68 -44.6 96.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.329 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt . . . . . 0 C--N 1.328 -0.359 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.324 -179.985 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.764 0.316 . . . . 0.0 110.526 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.524 ' NE2' ' OE2' ' A' ' 34' ' ' GLU . 86.6 t60 -60.29 -46.49 89.67 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.574 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.53 91.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.626 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.71 -43.85 97.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.605 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.52 -43.97 96.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.517 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . 0.524 ' OE2' ' NE2' ' A' ' 30' ' ' HIS . 97.1 mt-10 -63.59 -39.51 94.58 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.611 179.674 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.583 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.21 98.67 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.467 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -62.66 -39.54 94.22 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.35 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.6 tttm -60.85 -43.89 97.74 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.409 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.62 95.0 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.4 mt -63.1 -39.56 95.07 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.437 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 . . . . . 0 C--N 1.329 -0.287 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.563 -179.986 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.0 mt . . . . . 0 C--O 1.232 0.141 0 CA-C-O 120.851 0.358 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.81 -39.3 93.91 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.498 179.604 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.66 -43.21 97.89 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.626 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -62.56 -39.93 95.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.428 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.66 -39.57 94.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.548 179.83 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.11 99.39 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.619 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.97 92.55 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.57 -39.98 95.39 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.615 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.7 mt -63.09 -39.54 95.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.343 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 21.7 tptm -60.45 -44.55 95.72 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -60.75 -43.64 97.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.269 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.8 tp . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.275 179.997 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.667 0.27 . . . . 0.0 110.893 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 57.8 m170 -63.21 -39.72 95.42 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-O 120.841 0.353 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.3 99.09 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.537 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.72 -44.29 96.8 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.603 179.927 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.89 -43.8 97.99 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -62.07 -41.46 98.18 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.481 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.89 92.13 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.607 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.54 -42.47 98.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.42 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.78 -43.99 97.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -60.86 -43.89 97.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.271 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.23 -39.85 91.84 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.621 179.919 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.08 -44.6 97.12 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.325 -179.921 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.3 mm-40 . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.474 -179.93 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 61.5 tp . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.861 0.362 . . . . 0.0 110.112 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.65 -41.98 98.26 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.474 -179.884 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.46 -40.02 92.96 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.676 -179.842 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 89.8 mt -63.31 -39.54 94.85 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.312 179.912 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.65 -44.31 96.56 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.646 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 66.9 t0 -60.09 -38.93 84.4 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.733 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -59.86 -37.72 80.1 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.21 -179.41 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -59.37 -44.72 92.68 Favored 'General case' 0 C--N 1.329 -0.306 0 C-N-CA 120.84 -0.344 . . . . 0.0 110.772 -179.281 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.521 ' CD2' ' N ' ' A' ' 20' ' ' LEU . 2.8 mm? -63.57 -39.52 94.6 Favored 'General case' 0 C--N 1.33 -0.265 0 C-N-CA 120.746 -0.382 . . . . 0.0 110.305 179.413 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 mmmm -61.79 -40.19 94.34 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.482 179.9 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.6 ttp180 -61.49 -43.62 98.54 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.686 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.2 mt . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.219 -179.415 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.754 0.311 . . . . 0.0 110.506 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.38 90.1 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.604 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.46 -39.38 90.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.545 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.68 -43.84 97.24 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.23 -179.911 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 32.2 mmt180 -63.23 -39.58 95.01 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.366 179.709 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.68 -42.39 98.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.444 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.37 -39.96 92.56 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.576 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.69 -42.29 98.73 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.396 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.2 mtt-85 -62.66 -39.59 94.38 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.563 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.06 -43.4 98.94 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.157 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.94 92.31 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.609 -179.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.15 -44.69 96.93 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.64 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 97.3 mt . . . . . 0 N--CA 1.462 0.167 0 CA-C-O 120.9 0.381 . . . . 0.0 110.367 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 72.1 mm-40 -61.39 -37.46 83.53 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.772 -179.917 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -59.92 -40.09 87.68 Favored 'General case' 0 C--N 1.327 -0.388 0 C-N-CA 120.908 -0.317 . . . . 0.0 110.636 -179.586 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.421 ' CD1' ' N ' ' A' ' 15' ' ' LEU . 8.9 mp -62.99 -39.28 94.26 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 120.846 0.355 . . . . 0.0 110.24 179.56 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.17 -43.37 95.88 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.299 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.32 -39.59 91.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.37 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.07 93.07 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.42 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -41.93 98.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.34 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -43.93 98.08 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.241 179.89 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.98 -39.65 92.9 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.524 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.8 -44.18 97.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.286 179.84 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.0 tp . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.329 179.907 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.232 0.152 0 CA-C-O 120.868 0.366 . . . . 0.0 110.623 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.05 -46.37 89.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.563 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.41 -39.47 90.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.556 -179.879 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -62.91 -39.45 94.57 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.575 179.704 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 76.7 mtp85 -63.27 -39.51 94.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.513 179.786 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.76 -39.61 94.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.531 179.621 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.08 92.81 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.663 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.7 mm-40 -63.1 -39.6 95.19 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.578 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.69 -39.72 94.87 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.572 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.9 -44.18 97.48 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.6 -40.74 95.87 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.72 -179.822 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.9 mt -63.35 -39.52 94.77 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.455 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 . . . . . 0 CA--C 1.539 0.54 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.075 -179.804 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.496 ' CD2' ' N ' ' A' ' 12' ' ' LEU . 3.4 mm? . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.714 0.292 . . . . 0.0 110.465 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.13 -42.27 99.08 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.423 -0.353 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.07 -43.41 98.93 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.69 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.97 -39.7 95.48 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.387 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.58 -44.52 96.11 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.57 -39.79 92.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.532 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.02 92.89 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.547 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.48 -39.67 94.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.663 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -44.48 97.21 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.302 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 64.9 tttp -60.57 -43.88 96.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.32 -179.862 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.0 ttm180 -60.83 -44.02 97.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.463 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.613 179.89 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.0 t0 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.886 0.374 . . . . 0.0 110.531 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.2 -45.8 91.93 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.593 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.08 -39.76 91.14 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.372 -0.376 . . . . 0.0 110.558 -179.892 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.12 -39.39 94.54 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.513 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 77.7 ttt180 -60.56 -43.8 96.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.58 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.36 -42.44 98.7 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.32 -40.09 92.93 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.521 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.69 -42.09 98.46 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.127 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -62.45 -39.72 94.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.366 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.57 -43.89 96.8 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.289 179.848 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.45 90.8 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.64 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 62.5 tp -60.43 -46.18 90.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.285 -179.747 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.506 179.777 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.7 tp . . . . . 0 C--O 1.231 0.109 0 CA-C-O 120.749 0.309 . . . . 0.0 110.271 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -62.43 -40.42 96.49 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.53 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.1 t0 -60.57 -41.1 93.93 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.701 -179.763 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.0 mt -61.88 -39.93 93.64 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.59 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.51 -39.56 93.93 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.617 179.778 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.14 -43.31 99.07 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.552 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.87 92.36 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.702 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.44 -39.85 94.67 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.669 -179.857 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.8 mt -62.88 -39.58 94.91 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.396 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 37.6 mmtm -62.2 -39.68 93.55 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.315 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.93 -43.3 98.83 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.572 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.1 mt . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.588 -179.818 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 . . . . . 0 N--CA 1.457 -0.108 0 CA-C-O 120.872 0.368 . . . . 0.0 110.569 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.28 -46.55 89.46 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.52 -39.87 92.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.461 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.98 -44.65 97.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.264 179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 90.2 mtm180 -63.82 -39.28 93.86 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.618 179.688 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.11 -43.76 98.39 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.238 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.73 -40.18 94.19 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.728 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.2 mm-40 -63.15 -39.96 96.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.927 -179.72 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.0 ttp180 -61.04 -43.88 98.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.458 -0.337 . . . . 0.0 110.653 -179.781 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.23 -39.71 93.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.325 -0.398 . . . . 0.0 110.649 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.39 94.18 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.622 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.85 -39.77 95.42 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.482 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.617 -179.939 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.8 mt . . . . . 0 C--O 1.23 0.079 0 CA-C-O 120.82 0.343 . . . . 0.0 110.368 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.91 -42.34 98.97 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.365 179.923 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.52 -39.64 91.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.612 179.907 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.2 -44.63 96.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.9 -43.86 97.93 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.229 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.74 -39.61 92.17 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.551 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.95 92.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.645 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 78.1 mm-40 -62.83 -39.85 95.61 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.594 -179.864 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.3 mt -63.22 -39.51 94.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.455 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.76 -44.05 97.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.376 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.69 -44.08 96.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.427 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.417 -179.99 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 . . . . . 0 C--O 1.23 0.064 0 CA-C-O 120.655 0.264 . . . . 0.0 111.038 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.61 -39.57 94.71 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.353 -0.385 . . . . 0.0 110.493 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.71 92.03 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.584 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.65 -44.14 96.78 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.318 179.922 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' ARG . . . . . 0.613 ' NH2' ' NH1' ' A' ' 37' ' ' ARG . 71.2 ttp85 -60.59 -44.46 96.23 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.477 179.913 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.2 -41.73 98.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.229 179.778 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.16 -38.87 87.99 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.691 179.913 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.25 -41.42 93.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.657 -179.678 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . 0.613 ' NH1' ' NH2' ' A' ' 33' ' ' ARG . 99.4 mtt180 -61.9 -39.62 92.61 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.789 0.328 . . . . 0.0 110.643 -179.9 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.33 -39.53 93.37 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.396 -0.365 . . . . 0.0 110.334 179.771 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.09 -39.3 89.43 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.483 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 59.8 tp -60.73 -41.95 96.35 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.472 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.4 mm-40 . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.315 -0.402 . . . . 0.0 110.707 -179.619 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.492 2.384 0 N-CA-C 109.473 -1.451 . . . . 0.0 109.473 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 97.4 p -156.05 163.17 40.01 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.799 0.333 . . . . 0.0 110.606 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 62.81 29.79 16.67 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.808 179.859 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 75.97 18.06 79.7 Favored Glycine 0 CA--C 1.525 0.673 0 N-CA-C 111.188 -0.765 . . . . 0.0 111.188 179.652 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 60.5 tp -60.78 -44.44 96.79 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 120.737 0.303 . . . . 0.0 110.301 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 97.2 mt-30 -77.24 145.22 37.68 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.597 179.876 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 23.8 pm0 -65.62 -20.17 66.2 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.088 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 63.4 mttp -74.52 143.03 44.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.455 179.925 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 99.1 mt-10 -139.39 -171.12 3.05 Favored 'General case' 0 N--CA 1.467 0.401 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.536 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.6 mtm180 -63.0 -38.21 90.28 Favored 'General case' 0 C--O 1.232 0.154 0 CA-C-O 120.762 0.315 . . . . 0.0 110.943 -179.906 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 23.3 pt-20 -56.24 -18.97 11.97 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.712 -179.108 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 61.4 tp -60.75 -44.43 96.71 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.465 -0.334 . . . . 0.0 110.138 179.88 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.59 -39.5 94.54 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.455 179.731 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.54 -39.78 92.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.454 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.48 -44.43 97.11 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.31 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.35 -39.58 93.59 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.54 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.45 -39.79 92.11 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.513 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.12 93.01 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.571 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.74 -39.74 95.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.489 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.21 -44.38 97.38 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.181 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.523 ' NZ ' ' OE2' ' A' ' 25' ' ' GLU . 64.6 tttm -60.69 -44.05 97.0 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.299 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.88 -44.07 97.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.608 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 89.4 mt -62.81 -39.61 94.83 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.7 t30 -61.62 -40.11 93.68 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.777 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.523 ' OE2' ' NZ ' ' A' ' 21' ' ' LYS . 98.5 mt-10 -62.11 -38.93 90.78 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.926 -179.704 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 96.7 mt-10 56.58 38.5 29.65 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.366 -179.619 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 80.2 ttt180 -62.25 -43.16 99.46 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.76 -179.868 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.44 ' NE2' ' OD1' ' A' ' 29' ' ' ASP . 53.8 p-80 -62.87 -28.74 70.24 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.294 -0.412 . . . . 0.0 111.658 -179.163 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.44 ' OD1' ' NE2' ' A' ' 28' ' ' HIS . 98.1 m-20 -62.48 -39.61 94.02 Favored 'General case' 0 C--N 1.33 -0.259 0 C-N-CA 120.671 -0.412 . . . . 0.0 110.445 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -63.6 -39.61 94.81 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.646 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.09 -43.54 98.73 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.643 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -63.26 -39.79 95.6 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.598 179.642 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -61.14 -43.79 98.33 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.432 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.63 -42.4 98.83 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.144 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.23 -40.3 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.492 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.46 99.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.299 179.898 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 25.8 mmt85 -62.79 -39.49 94.41 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.326 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.03 -43.38 98.97 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.171 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.07 92.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.487 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.3 tp -61.28 -44.55 97.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.8 mm-40 -63.1 -39.58 95.12 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.44 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 40.1 t0 54.2 39.4 30.72 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.576 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.97 -43.59 98.57 Favored 'General case' 0 C--N 1.333 -0.14 0 CA-C-O 120.729 0.3 . . . . 0.0 110.399 -179.897 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.66 -39.73 94.81 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.376 -179.876 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 55.43 30.29 14.74 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.662 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 56.1 p30 -86.94 4.02 43.35 Favored 'General case' 0 C--O 1.231 0.129 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.638 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 27.5 mmtp -62.28 -39.68 93.75 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.394 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 72.2 tp60 -70.54 131.57 44.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.436 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -140.06 133.54 30.1 Favored 'General case' 0 N--CA 1.464 0.249 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.359 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 54.7 p-80 -156.24 161.26 40.27 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.631 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 76.3 mt 39.41 -137.93 0.09 Allowed 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.867 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.429 ' OD1' ' O ' ' A' ' 52' ' ' ASP . 57.0 t0 -151.41 33.94 0.57 Allowed 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.455 -0.339 . . . . 0.0 110.466 179.891 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.73 2.46 90.54 Favored Glycine 0 CA--C 1.525 0.705 0 N-CA-C 110.945 -0.862 . . . . 0.0 110.945 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.4 -40.03 92.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.752 0.311 . . . . 0.0 110.566 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.31 -44.54 97.03 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.247 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 85.3 mtp180 -70.52 144.05 51.46 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.601 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 52.2 p90 . . . . . 0 C--O 1.219 -0.524 0 CA-C-O 118.051 -0.976 . . . . 0.0 110.618 179.899 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.317 0 N-CA-C 109.522 -1.431 . . . . 0.0 109.522 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 40.7 t -63.88 138.97 58.71 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.84 0.352 . . . . 0.0 110.689 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 50.11 17.27 0.3 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.809 179.828 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.21 23.44 78.07 Favored Glycine 0 CA--C 1.527 0.804 0 N-CA-C 111.248 -0.741 . . . . 0.0 111.248 179.547 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 82.1 mt -63.17 -39.84 95.82 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.777 0.322 . . . . 0.0 110.541 179.785 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 24.2 tm0? -62.49 -39.9 94.94 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.317 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.4 tt0 -61.81 -40.28 94.69 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.23 179.924 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.37 -39.58 87.74 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.208 179.77 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.65 -37.35 83.71 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.979 -179.89 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 84.4 mtp180 -58.21 139.05 55.72 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 121.124 0.488 . . . . 0.0 110.944 -179.324 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -65.3 -36.63 84.67 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.558 -0.746 . . . . 0.0 111.164 179.736 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.466 ' N ' ' CD1' ' A' ' 12' ' ' LEU . 8.3 mp -60.02 -39.48 85.99 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.286 -0.415 . . . . 0.0 111.052 -178.834 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.34 -42.28 98.42 Favored 'General case' 0 C--N 1.328 -0.331 0 C-N-CA 120.663 -0.415 . . . . 0.0 110.056 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.45 -40.31 94.0 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.407 -0.361 . . . . 0.0 110.729 -179.851 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 93.3 mt -63.29 -39.55 94.89 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.947 0.403 . . . . 0.0 110.376 179.828 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.78 -43.49 97.99 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.359 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.36 -39.6 91.2 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.567 -179.879 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.51 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.698 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.84 -39.83 95.56 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.677 -179.829 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.5 mt -62.82 -39.24 93.7 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.501 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.42 -43.54 96.65 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.461 -179.867 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -60.51 -43.59 96.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.394 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.5 mp -65.55 -38.48 89.73 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.189 -0.459 . . . . 0.0 109.99 179.615 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.7 t30 -60.22 -39.51 86.89 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.702 -179.846 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 76.5 mm-40 -61.65 -38.46 87.81 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.732 -179.868 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -55.38 132.52 48.36 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 120.984 0.421 . . . . 0.0 110.599 -179.667 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 90.6 mtm180 -63.05 -38.71 92.29 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.214 -179.715 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 57.7 m170 -61.61 -39.52 91.55 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.449 -0.342 . . . . 0.0 110.576 -179.401 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.56 -43.08 97.64 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.371 -0.377 . . . . 0.0 110.627 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.15 -46.44 89.67 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.681 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.0 -42.91 99.34 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.546 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.6 -44.21 96.53 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.638 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 94.9 mtt-85 -63.39 -39.57 94.86 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.603 179.585 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.66 -42.6 99.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.177 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -39.47 90.55 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.565 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.31 -40.71 95.19 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.505 -179.788 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -61.69 -39.8 92.73 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.787 -179.762 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.19 -39.87 94.17 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.586 179.847 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.98 92.91 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.495 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.46 -43.99 97.9 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.388 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -72.92 164.82 26.07 Favored 'General case' 0 CA--C 1.537 0.453 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.373 -179.824 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 96.4 m-20 54.01 33.36 17.36 Favored 'General case' 0 C--N 1.342 0.26 0 O-C-N 122.122 -0.361 . . . . 0.0 110.781 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.423 ' O ' ' O ' ' A' ' 46' ' ' ASP . 65.0 tttp -61.63 -44.29 97.26 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-O 120.907 0.384 . . . . 0.0 110.307 179.681 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.2 tp -62.16 -43.36 99.01 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.668 -179.743 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.73 -40.54 92.75 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.284 -0.416 . . . . 0.0 110.913 -179.535 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.523 ' OD2' ' NE ' ' A' ' 56' ' ' ARG . 97.9 m-20 -94.17 130.5 40.35 Favored 'General case' 0 N--CA 1.465 0.283 0 CA-C-O 120.753 0.311 . . . . 0.0 110.53 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 25.9 pttm -169.85 10.03 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.899 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . 0.619 ' N ' ' ND1' ' A' ' 50' ' ' HIS . 78.7 mt-30 -98.47 121.84 40.92 Favored 'General case' 0 N--CA 1.465 0.293 0 CA-C-O 120.951 0.405 . . . . 0.0 110.836 -179.685 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 98.9 mt-10 51.7 36.98 18.94 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.99 179.479 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . 0.619 ' ND1' ' N ' ' A' ' 48' ' ' GLN . 80.5 m80 -101.97 99.45 9.63 Favored 'General case' 0 N--CA 1.461 0.118 0 CA-C-O 120.62 0.248 . . . . 0.0 110.434 179.662 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.8 mt -64.68 -40.74 95.91 Favored 'General case' 0 C--N 1.329 -0.286 0 C-N-CA 120.751 -0.38 . . . . 0.0 110.282 179.559 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 59.3 p30 -153.73 11.39 0.43 Allowed 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.059 -0.518 . . . . 0.0 110.41 179.777 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.99 1.78 90.39 Favored Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.759 -0.936 . . . . 0.0 110.759 -179.753 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.83 -39.51 92.05 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 120.758 0.314 . . . . 0.0 110.761 -179.883 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.15 -39.41 92.51 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.517 -179.65 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.523 ' NE ' ' OD2' ' A' ' 46' ' ' ASP . 29.7 tpt180 -63.13 131.75 49.55 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 120.869 0.366 . . . . 0.0 110.237 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.3 t80 . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.936 -1.03 . . . . 0.0 110.557 179.964 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.299 0 N-CA-C 109.498 -1.441 . . . . 0.0 109.498 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 74.7 m -62.01 -40.27 95.08 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 120.812 0.339 . . . . 0.0 110.603 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.35 -39.9 92.28 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.642 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 58.88 -131.12 51.89 Favored Glycine 0 CA--C 1.524 0.645 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 85.6 mt -109.86 139.57 44.78 Favored 'General case' 0 N--CA 1.464 0.261 0 CA-C-O 120.835 0.35 . . . . 0.0 110.317 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.416 ' OE1' ' O ' ' A' ' 6' ' ' GLN . 5.1 pp0? -167.75 11.84 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.524 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.48 -39.63 94.96 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.648 179.756 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 98.5 mttt -76.26 139.61 41.21 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.554 179.835 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -125.7 -46.6 1.72 Allowed 'General case' 0 N--CA 1.467 0.384 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.256 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 71.8 ttp85 -60.79 -44.07 97.29 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.707 -179.61 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 60.4 mp0 -62.5 -39.7 94.33 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.654 -179.813 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 93.3 mt -62.89 -39.68 95.24 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.375 -0.375 . . . . 0.0 110.343 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.82 -39.6 94.61 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.568 179.59 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.21 -43.5 98.78 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.503 -179.868 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.9 -39.67 95.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.51 -44.38 96.07 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.357 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.01 -43.03 99.49 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.699 -179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.12 92.67 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.672 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.71 -39.54 94.32 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.592 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.28 -44.49 97.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.282 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.09 -43.07 99.44 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.219 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 80.1 ttt180 -60.61 -43.97 96.85 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.41 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt -62.75 -39.56 94.53 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.363 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 50.5 t30 -60.78 -42.2 97.05 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.528 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -71.49 143.26 50.07 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.504 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.432 ' O ' ' OD1' ' A' ' 29' ' ' ASP . 99.0 mt-10 -130.8 147.25 52.44 Favored 'General case' 0 N--CA 1.465 0.303 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.493 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.46 -17.03 62.39 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.66 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -62.32 -39.11 91.97 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.94 -179.517 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.527 ' OD1' ' N ' ' A' ' 30' ' ' HIS . 59.1 p30 -66.16 -19.09 65.73 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.489 -0.323 . . . . 0.0 110.736 -179.491 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.527 ' N ' ' OD1' ' A' ' 29' ' ' ASP . 64.1 t-80 -61.01 -43.92 98.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.818 0.342 . . . . 0.0 110.318 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.41 -38.69 88.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.448 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.2 -41.54 93.21 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.209 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 78.8 ttt180 -59.77 -43.03 94.55 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.398 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 95.7 mt-10 -62.86 -40.21 96.77 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.422 179.61 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.84 92.44 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.138 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . 0.473 ' OE2' ' NH1' ' A' ' 56' ' ' ARG . 88.5 tt0 -60.73 -45.13 95.45 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.431 -0.35 . . . . 0.0 110.899 -179.311 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -64.11 -39.67 94.55 Favored 'General case' 0 C--N 1.33 -0.269 0 C-N-CA 120.747 -0.381 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.4 mttm -62.47 -39.75 94.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.586 179.894 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . 0.415 ' O ' ' NE2' ' A' ' 48' ' ' GLN . . . -61.46 -40.72 95.52 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.541 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.6 mt -63.47 -39.19 93.8 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 179.896 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -74.8 166.85 22.94 Favored 'General case' 0 CA--C 1.538 0.516 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.38 -179.681 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 10.6 t70 60.54 18.04 7.93 Favored 'General case' 0 C--N 1.342 0.277 0 CA-C-O 120.781 0.324 . . . . 0.0 110.8 179.923 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.43 ' O ' ' O ' ' A' ' 46' ' ' ASP . 64.7 tttm -64.14 -43.82 94.05 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.723 179.519 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.8 mt -63.33 -39.5 94.71 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.913 -0.585 . . . . 0.0 111.348 -179.375 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.85 -40.53 93.25 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.362 -0.381 . . . . 0.0 110.886 -179.326 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.43 ' O ' ' O ' ' A' ' 43' ' ' LYS . 58.4 p30 -157.56 165.59 35.16 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.517 -0.311 . . . . 0.0 110.6 179.903 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 37.1 mtmm -80.45 145.11 32.1 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.298 -0.41 . . . . 0.0 110.465 179.867 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . 0.422 ' OE1' ' OD2' ' A' ' 52' ' ' ASP . 11.5 tp-100 -72.09 131.87 43.42 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.247 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -70.38 142.7 52.08 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.633 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 56.0 p-80 -69.79 -15.74 63.17 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.605 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.57 -39.77 95.24 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.298 179.85 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.422 ' OD2' ' OE1' ' A' ' 48' ' ' GLN . 98.4 m-20 -61.62 -39.65 92.04 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.536 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -61.22 -40.16 98.18 Favored Glycine 0 CA--C 1.525 0.686 0 N-CA-C 110.888 -0.885 . . . . 0.0 110.888 -179.92 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.28 93.57 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-O 120.758 0.313 . . . . 0.0 110.532 -179.89 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.92 -39.55 94.9 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.399 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.473 ' NH1' ' OE2' ' A' ' 36' ' ' GLU . 85.0 mtp180 -70.55 144.21 51.36 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.52 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 52.1 p90 . . . . . 0 C--O 1.219 -0.528 0 CA-C-O 117.987 -1.006 . . . . 0.0 110.621 179.96 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.336 0 N-CA-C 109.577 -1.409 . . . . 0.0 109.577 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 65.5 m -128.37 153.96 46.5 Favored 'General case' 0 N--CA 1.463 0.176 0 CA-C-O 120.846 0.355 . . . . 0.0 110.165 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -60.18 -38.2 82.52 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.097 179.922 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -178.0 -178.42 47.48 Favored Glycine 0 CA--C 1.525 0.696 0 N-CA-C 110.927 -0.869 . . . . 0.0 110.927 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 62.2 tp -101.99 122.88 44.92 Favored 'General case' 0 N--CA 1.466 0.34 0 CA-C-O 120.837 0.351 . . . . 0.0 110.112 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.2 tt0 -69.6 132.25 45.91 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.488 179.886 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.2 tt0 47.8 77.98 0.08 Allowed 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.468 -179.9 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 63.1 tttp -63.58 143.52 57.76 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.222 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 71.4 mm-40 -61.0 -38.38 85.83 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.476 -179.213 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 44.0 ttm180 -53.59 127.85 26.93 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.046 0.45 . . . . 0.0 110.562 -179.607 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 16.5 tm-20 -64.78 -39.68 94.0 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.728 -0.669 . . . . 0.0 111.57 -179.467 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt -61.28 -39.72 91.45 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.518 -0.31 . . . . 0.0 110.916 -179.016 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.422 ' OE2' ' OD2' ' A' ' 17' ' ' ASP . 16.2 tm-20 -61.66 -39.81 92.7 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.51 -0.313 . . . . 0.0 110.45 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -59.99 -42.11 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.538 -179.791 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.3 mt -62.43 -39.24 92.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.34 -0.391 . . . . 0.0 110.227 179.918 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 57.8 tptt -60.21 -43.77 95.68 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.284 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.422 ' OD2' ' OE2' ' A' ' 13' ' ' GLU . 98.6 m-20 -61.29 -39.61 91.1 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.501 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.17 92.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.501 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.79 -42.4 98.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.394 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.55 -39.49 93.78 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.31 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.64 -42.96 97.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.37 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.12 -39.99 94.41 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.673 -179.836 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.8 mp -70.31 -38.32 74.93 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.445 179.742 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.4 t30 -60.68 -42.93 98.1 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.441 -179.288 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 24.5 pt-20 -79.26 145.08 33.75 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-O 120.857 0.361 . . . . 0.0 110.943 -179.889 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.437 ' OE1' ' N ' ' A' ' 26' ' ' GLU . 58.8 mp0 -83.06 156.04 23.57 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.815 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 96.3 mtm-85 56.14 39.55 30.32 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.048 -0.523 . . . . 0.0 110.951 179.725 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.518 ' CE1' ' OD1' ' A' ' 29' ' ' ASP . 33.2 p80 -66.26 -17.95 65.05 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-O 120.76 0.314 . . . . 0.0 110.582 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.518 ' OD1' ' CE1' ' A' ' 28' ' ' HIS . 98.5 m-20 -61.4 -39.58 91.21 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.566 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.62 ' CD2' ' NH1' ' A' ' 33' ' ' ARG . 73.6 m80 -63.26 -40.01 96.21 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.456 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.89 -40.02 93.96 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.821 -179.869 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.3 ttpp -60.72 -45.78 92.92 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.702 -179.797 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . 0.62 ' NH1' ' CD2' ' A' ' 30' ' ' HIS . 89.7 mtm180 -64.36 -39.26 93.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.632 179.567 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.54 -42.63 99.1 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.188 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.14 93.07 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.539 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 78.0 mm-40 -62.99 -39.66 95.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.508 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.65 -39.61 94.41 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.483 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.92 -43.56 98.42 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.27 -40.72 95.13 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.791 -179.879 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.5 mt -63.29 -39.58 94.97 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.38 179.864 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.66 -39.62 94.47 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.556 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.32 -43.6 98.6 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.673 -179.88 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.19 -40.03 96.35 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.739 179.848 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.6 mt -63.37 -39.49 94.67 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.499 179.886 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.16 -40.2 92.99 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.637 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.61 142.98 57.78 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.585 179.908 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.25 -39.81 94.09 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.64 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 30.0 mm100 -132.14 148.56 52.48 Favored 'General case' 0 N--CA 1.466 0.328 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.305 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -71.72 143.72 49.54 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.251 -0.432 . . . . 0.0 110.462 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . 0.413 ' CD2' ' O ' ' A' ' 51' ' ' LEU . 86.4 t60 -149.37 133.63 17.37 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.527 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.413 ' O ' ' CD2' ' A' ' 50' ' ' HIS . 84.7 mt -99.05 -167.99 1.56 Allowed 'General case' 0 N--CA 1.465 0.285 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.064 179.906 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 55.9 p30 -85.87 3.41 41.88 Favored 'General case' 0 C--O 1.231 0.127 0 CA-C-O 120.826 0.346 . . . . 0.0 110.551 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -178.22 -179.46 48.2 Favored Glycine 0 CA--C 1.528 0.85 0 N-CA-C 110.76 -0.936 . . . . 0.0 110.76 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -152.28 153.09 33.03 Favored 'General case' 0 N--CA 1.462 0.148 0 CA-C-O 120.873 0.368 . . . . 0.0 110.476 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.69 -39.68 94.75 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.408 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 85.2 mtp180 -70.59 144.2 51.28 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.524 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 . . . . . 0 C--O 1.221 -0.428 0 CA-C-O 117.985 -1.007 . . . . 0.0 110.594 -179.973 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.269 0 N-CA-C 109.533 -1.427 . . . . 0.0 109.533 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.424 ' O ' ' O ' ' A' ' 5' ' ' LEU . 74.4 m -62.01 -40.37 95.45 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 120.812 0.339 . . . . 0.0 110.498 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.46 -39.83 92.28 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.545 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.04 -40.18 98.14 Favored Glycine 0 CA--C 1.525 0.666 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.424 ' O ' ' O ' ' A' ' 2' ' ' SER . 61.4 tp -100.07 120.53 39.99 Favored 'General case' 0 N--CA 1.466 0.327 0 CA-C-O 120.899 0.38 . . . . 0.0 110.119 -179.867 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 98.6 mt-30 -89.7 -1.72 58.08 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.879 -179.77 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 61.2 mp0 51.3 41.36 27.95 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.331 -179.764 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -61.41 -42.58 98.96 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.376 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 60.5 mp0 -61.82 -39.14 90.75 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.635 -179.663 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 94.4 mtm-85 56.21 41.39 29.39 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.578 -179.74 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 23.1 pt-20 -60.28 -21.15 61.59 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.427 -179.654 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.36 -44.1 97.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.163 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.47 -42.35 98.64 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.063 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.94 -43.43 98.66 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.475 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.32 -44.55 97.01 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.284 179.838 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.79 -43.9 97.53 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.263 179.909 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.04 -43.23 99.19 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.584 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.14 -40.11 92.59 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.517 179.903 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.77 -41.55 97.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.041 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.0 -43.74 98.45 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.416 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -61.83 -39.86 93.28 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.583 -179.885 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 82.8 mtp180 -62.97 -39.54 95.0 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.498 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.31 -44.4 97.27 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 50.9 t30 -61.13 -40.73 94.9 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.727 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 53.4 tp10 -61.4 -39.8 92.06 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.285 -179.75 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 96.3 mt-10 58.7 53.87 5.68 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.578 -179.799 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 83.7 mtp180 -61.76 -39.07 90.36 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.807 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 57.8 m170 -62.02 -39.61 92.88 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.662 -179.499 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 66.8 t0 -60.79 -43.12 98.51 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.516 -179.909 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.53 89.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.522 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.71 -39.62 92.15 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.558 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 20.2 mmmt -62.51 -39.55 93.88 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.369 179.824 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 29.6 tpt180 -60.36 -44.7 95.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.358 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.78 -39.48 94.36 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.493 179.652 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.18 93.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.637 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -62.0 -42.53 99.25 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.597 -179.886 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 77.4 mtp85 -62.74 -40.8 98.36 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.997 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -63.42 -39.45 94.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.403 -0.362 . . . . 0.0 110.636 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.21 -40.42 93.89 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.696 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.3 mt -63.11 -39.69 95.44 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.529 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.25 -39.63 91.05 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.156 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -60.06 -37.41 79.78 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 116.075 -0.512 . . . . 0.0 110.762 -179.654 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -58.88 -45.5 90.04 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.438 -0.347 . . . . 0.0 110.733 -179.438 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 7.7 mp -63.29 -39.98 96.08 Favored 'General case' 0 C--N 1.331 -0.219 0 C-N-CA 120.636 -0.426 . . . . 0.0 110.258 179.707 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.39 -40.23 93.61 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.667 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.8 t0 52.93 45.79 28.08 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.509 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 27.9 tptp -60.6 -43.98 96.8 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.245 -179.922 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 72.3 tp60 -68.56 132.4 46.88 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.521 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -71.27 143.6 50.3 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.547 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . 0.467 ' CD2' ' H ' ' A' ' 52' ' ' ASP . 82.2 t60 -153.93 139.38 17.71 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.332 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.1 mt -63.63 -39.79 95.26 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.86 -179.765 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.467 ' H ' ' CD2' ' A' ' 50' ' ' HIS . 51.2 t0 53.73 39.29 30.07 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.528 -179.875 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -73.04 -11.26 78.89 Favored Glycine 0 CA--C 1.526 0.739 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 -179.907 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -60.74 -40.08 91.09 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 120.715 0.293 . . . . 0.0 110.756 -179.711 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.8 mt -62.86 -39.69 95.18 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.347 -0.388 . . . . 0.0 110.432 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -70.32 143.94 51.85 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.511 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 52.2 p90 . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 117.946 -1.026 . . . . 0.0 110.538 179.986 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.282 0 N-CA-C 109.598 -1.401 . . . . 0.0 109.598 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.8 t -60.97 -43.88 98.16 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-O 120.866 0.365 . . . . 0.0 110.609 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.11 92.65 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.627 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -71.09 156.72 53.29 Favored Glycine 0 CA--C 1.525 0.705 0 N-CA-C 110.881 -0.888 . . . . 0.0 110.881 -179.901 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.9 mt -63.78 -39.56 94.54 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.746 0.308 . . . . 0.0 110.444 179.723 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 28.6 mm100 48.25 43.15 18.7 Favored 'General case' 0 N--CA 1.446 -0.632 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.667 179.564 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -63.76 132.5 51.16 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.488 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -128.98 147.75 50.89 Favored 'General case' 0 N--CA 1.466 0.368 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.416 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.71 -39.48 94.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.688 179.62 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.6 mtm180 -62.53 -39.64 94.25 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.582 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.76 -42.1 98.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.425 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.83 -39.71 95.15 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.433 -179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.51 -39.72 95.18 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.616 179.724 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.58 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.31 -44.1 97.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.363 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.9 mmtt -61.85 -39.82 93.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.45 -179.875 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.63 -39.95 93.11 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.486 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.67 -39.75 92.51 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.677 179.861 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.56 -42.09 98.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.468 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.01 -44.94 96.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.269 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.61 -39.61 94.32 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.55 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.2 ttt85 -60.78 -43.96 97.41 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.464 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt -63.03 -39.19 94.0 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.445 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 99.1 m-20 -61.51 -38.78 88.62 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.627 -179.701 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 97.8 mt-10 57.28 51.47 10.06 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.34 -0.391 . . . . 0.0 110.806 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 99.8 mt-10 -65.99 144.8 56.52 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.393 -0.367 . . . . 0.0 110.496 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.8 ttm180 -60.34 -42.27 95.35 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.646 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 95.1 m-70 -62.39 -39.4 93.1 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.649 -179.789 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.19 -40.21 93.1 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.317 -0.401 . . . . 0.0 110.753 -179.8 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 89.6 m-70 -64.22 -39.39 93.88 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.565 179.779 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.48 -39.53 91.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.6 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -62.98 -39.67 95.41 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.52 179.665 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -63.34 -39.57 94.92 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.407 179.747 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.38 98.94 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.338 -179.873 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.17 93.2 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.85 -39.68 95.13 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.576 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.78 -44.23 97.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.389 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -62.42 -39.69 94.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.474 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.26 -40.22 93.29 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.534 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.35 -44.58 96.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.225 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.2 mm-40 -63.0 -39.1 93.72 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.46 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 48.9 t0 57.86 45.08 19.04 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.865 179.863 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 35.9 mtmm -62.05 -38.92 90.59 Favored 'General case' 0 C--O 1.232 0.158 0 CA-C-O 120.783 0.325 . . . . 0.0 110.675 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 90.7 mt -61.92 -39.58 92.5 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.643 -179.603 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 56.27 29.91 15.76 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.393 -0.367 . . . . 0.0 110.587 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.52 -39.74 92.1 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.873 0.368 . . . . 0.0 110.564 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.1 mttp -71.66 144.31 49.44 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.579 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 25.5 pt20 -153.84 158.84 41.43 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.276 -0.42 . . . . 0.0 110.627 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 78.0 mm-40 53.97 40.75 31.93 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.561 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . 0.617 ' ND1' ' N ' ' A' ' 53' ' ' GLY . 32.6 p80 -71.1 148.64 47.27 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.661 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.509 ' CD2' ' N ' ' A' ' 51' ' ' LEU . 3.4 mm? -64.83 -41.44 95.74 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.449 179.789 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 57.9 p30 -150.71 7.2 0.55 Allowed 'General case' 0 N--CA 1.462 0.169 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.7 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.617 ' N ' ' ND1' ' A' ' 50' ' ' HIS . . . 85.32 172.23 48.86 Favored Glycine 0 CA--C 1.529 0.942 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -62.1 -40.19 95.01 Favored 'General case' 0 C--N 1.332 -0.153 0 CA-C-O 120.691 0.282 . . . . 0.0 110.772 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 73.5 mt 46.78 -120.49 1.06 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.32 -179.678 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 91.5 mtm180 -71.08 144.37 50.36 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 120.804 0.335 . . . . 0.0 110.522 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.8 t80 . . . . . 0 C--O 1.22 -0.454 0 CA-C-O 117.966 -1.016 . . . . 0.0 110.403 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.336 0 N-CA-C 109.495 -1.442 . . . . 0.0 109.495 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.9 t -151.33 150.11 30.13 Favored 'General case' 0 C--N 1.331 -0.232 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -59.87 -37.78 80.29 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.032 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.26 -171.18 54.13 Favored Glycine 0 CA--C 1.524 0.643 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.6 -39.59 94.77 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-O 120.849 0.356 . . . . 0.0 110.362 179.726 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.0 tt0 46.17 71.99 0.26 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.459 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -141.55 124.52 16.23 Favored 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.479 -179.91 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.3 mtmt 49.46 44.96 24.15 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.955 179.826 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.3 mt-10 -63.74 -39.21 93.73 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.409 -0.359 . . . . 0.0 110.946 179.649 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 37.0 ptt-85 -61.95 -29.08 70.0 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.316 -0.402 . . . . 0.0 111.151 -179.393 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 74.3 mm-40 -64.68 -39.58 93.91 Favored 'General case' 0 C--N 1.328 -0.338 0 C-N-CA 120.788 -0.365 . . . . 0.0 110.413 179.596 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.99 -39.45 94.76 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.35 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.47 -42.64 99.09 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.352 -179.888 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.17 -43.64 98.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.488 179.841 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 61.1 tp -61.6 -44.52 96.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.244 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.8 -44.02 97.38 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.37 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.62 -39.61 91.9 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.57 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.94 92.42 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.595 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.49 99.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.36 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.84 -39.68 95.1 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.375 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.12 -43.13 99.35 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.182 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.546 ' NH1' ' HE2' ' A' ' 28' ' ' HIS . 80.1 ttt180 -60.79 -43.72 97.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.416 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.52 -39.93 95.15 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.376 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.6 t30 -61.43 -41.28 96.93 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.412 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.41 ' O ' ' O ' ' A' ' 22' ' ' ARG . 88.5 tt0 -141.34 133.74 28.22 Favored 'General case' 0 N--CA 1.463 0.218 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.175 179.922 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 88.4 tt0 -88.0 120.47 29.37 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.408 -179.915 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 91.2 mtm180 -81.99 -11.16 58.99 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.836 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.546 ' HE2' ' NH1' ' A' ' 22' ' ' ARG . 99.3 m-70 -80.95 -11.45 59.57 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.529 -179.84 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.6 m-20 -61.68 -39.72 92.43 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.414 179.866 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.49 -39.78 95.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.478 179.864 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.71 -39.53 91.81 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.563 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.7 -43.67 97.51 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.271 -179.874 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -63.27 -39.55 94.91 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.478 179.826 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.95 -42.72 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.344 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.54 -38.91 89.17 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.548 179.661 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 52.8 tp10 -60.74 -42.67 97.82 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.659 -179.478 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.9 mtm-85 -62.34 -40.13 95.39 Favored 'General case' 0 C--N 1.33 -0.279 0 C-N-CA 120.565 -0.454 . . . . 0.0 110.588 -179.65 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -63.01 -39.4 94.65 Favored 'General case' 0 C--N 1.329 -0.323 0 C-N-CA 120.849 -0.341 . . . . 0.0 110.571 179.637 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.13 92.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.643 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.4 mt -62.84 -39.75 95.34 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.348 -0.387 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.95 -42.31 98.97 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.015 179.926 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.47 -39.55 91.31 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.546 -179.873 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 58.0 tptt -60.23 -44.86 94.84 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.23 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 59.8 tp -62.53 -42.62 99.64 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.405 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -84.58 22.81 1.23 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.05 -0.523 . . . . 0.0 111.292 -179.435 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.7 p-10 -79.67 0.86 28.58 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 120.805 0.336 . . . . 0.0 110.657 -179.885 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -70.86 144.23 50.77 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.543 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 19.4 pm0 -64.18 -22.94 67.13 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.085 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 55.23 40.15 31.56 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.806 179.916 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 63.9 t-80 49.89 86.06 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.403 -0.362 . . . . 0.0 111.15 179.398 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 91.8 mt -84.86 -168.6 2.27 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.013 179.567 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 57.1 p-10 -89.14 6.53 39.56 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-O 120.692 0.282 . . . . 0.0 110.695 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 82.43 3.13 90.65 Favored Glycine 0 CA--C 1.526 0.738 0 N-CA-C 111.116 -0.794 . . . . 0.0 111.116 179.767 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.84 142.73 58.3 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-O 120.808 0.337 . . . . 0.0 110.51 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.8 mt -62.76 -39.66 94.85 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.443 -179.91 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 29.7 tpt180 -70.7 130.77 42.63 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.337 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.2 t80 . . . . . 0 C--O 1.22 -0.462 0 CA-C-O 118.027 -0.987 . . . . 0.0 110.41 -179.984 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.267 0 N-CA-C 109.536 -1.426 . . . . 0.0 109.536 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 65.4 m -128.0 153.44 46.74 Favored 'General case' 0 N--CA 1.462 0.149 0 CA-C-O 120.822 0.344 . . . . 0.0 110.121 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -60.16 -38.15 82.32 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.225 179.898 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.01 2.41 90.56 Favored Glycine 0 CA--C 1.526 0.732 0 N-CA-C 110.849 -0.901 . . . . 0.0 110.849 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.71 -39.31 93.99 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-O 120.722 0.296 . . . . 0.0 110.382 179.742 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.3 mm-40 -63.72 -39.88 95.4 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.556 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 53.2 tp10 -64.89 129.1 38.5 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.084 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 33.4 mmtp -96.98 -11.95 23.94 Favored 'General case' 0 N--CA 1.466 0.359 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.412 179.816 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -64.32 -40.52 96.07 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.39 -0.368 . . . . 0.0 110.618 179.848 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 82.9 mtp180 50.53 16.52 0.3 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.045 179.784 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 95.6 mt-10 -65.52 -39.25 91.59 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.481 -0.327 . . . . 0.0 110.814 179.591 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.5 mt -62.51 -39.84 94.83 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.518 -179.707 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.59 -39.71 95.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.345 -0.389 . . . . 0.0 110.577 179.766 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.61 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.738 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.74 -39.88 95.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.675 -179.703 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.4 -39.78 94.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.664 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.2 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.545 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -39.78 91.77 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.679 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.26 -42.48 98.7 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.598 -179.781 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.6 mp -66.12 -39.45 89.92 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.276 -0.42 . . . . 0.0 109.963 179.65 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.451 ' O ' ' OD1' ' A' ' 24' ' ' ASN . 21.3 ttmm -60.79 -43.97 97.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.127 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.431 ' O ' ' O ' ' A' ' 25' ' ' GLU . 60.6 ttp180 -62.8 -39.13 93.33 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.861 179.896 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 58.9 tp -59.85 -41.06 90.61 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.886 -0.597 . . . . 0.0 112.006 -178.68 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . 0.451 ' OD1' ' O ' ' A' ' 21' ' ' LYS . 50.5 p30 -58.55 -15.98 13.63 Favored 'General case' 0 C--N 1.33 -0.257 0 C-N-CA 120.596 -0.442 . . . . 0.0 111.163 -178.595 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.444 ' N ' ' OD1' ' A' ' 24' ' ' ASN . 24.6 pt-20 -139.27 -177.98 5.16 Favored 'General case' 0 N--CA 1.467 0.404 0 CA-C-N 116.65 -0.25 . . . . 0.0 110.353 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 12.7 mm-40 49.99 31.08 4.48 Favored 'General case' 0 CA--C 1.529 0.169 0 C-N-CA 120.815 -0.354 . . . . 0.0 110.114 -179.911 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 17.8 ptm180 -64.84 -23.62 67.29 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.859 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 94.9 m-70 -63.4 -39.94 95.87 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.688 -179.876 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.7 -39.85 92.94 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.676 -179.882 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 53.7 m170 -63.85 -39.52 94.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.625 -179.878 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.1 -43.33 99.04 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.72 -179.876 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.11 -39.53 94.96 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.679 179.841 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 59.8 ttt85 -60.83 -43.3 98.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.54 -179.888 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.38 -42.22 98.36 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.241 -179.897 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.18 -39.59 90.72 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.585 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.2 -38.82 90.59 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.768 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -59.74 -43.62 94.17 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.58 -179.611 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.96 -39.43 92.1 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.478 -0.328 . . . . 0.0 110.771 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.1 -40.73 94.86 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.392 -0.367 . . . . 0.0 110.614 -179.872 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 8.9 mp -69.27 -39.09 78.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.28 -0.418 . . . . 0.0 109.953 179.583 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.77 -42.02 98.45 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.36 -39.59 91.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.57 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.87 -44.13 97.47 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.305 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.6 mt -62.93 -39.72 95.44 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.554 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.42 94.11 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.603 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 34.2 t0 -160.91 159.73 30.04 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.319 -0.4 . . . . 0.0 110.579 179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 57.6 tptt -137.65 129.57 28.78 Favored 'General case' 0 N--CA 1.465 0.314 0 CA-C-N 116.243 -0.435 . . . . 0.0 109.95 179.899 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 30.0 mm100 -131.9 147.45 52.47 Favored 'General case' 0 N--CA 1.466 0.342 0 CA-C-N 116.295 -0.411 . . . . 0.0 110.484 -179.885 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.3 mt-10 -87.86 -5.53 58.54 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.353 179.733 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.12 -47.65 85.02 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.021 -0.536 . . . . 0.0 111.043 -179.652 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.5 tp -149.39 -36.52 0.17 Allowed 'General case' 0 N--CA 1.464 0.229 0 CA-C-O 120.733 0.302 . . . . 0.0 110.724 -179.651 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.07 -39.59 90.45 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.471 -0.331 . . . . 0.0 110.657 -179.748 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -81.02 177.67 54.3 Favored Glycine 0 CA--C 1.528 0.869 0 N-CA-C 110.647 -0.981 . . . . 0.0 110.647 179.867 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 55.27 37.23 28.59 Favored 'General case' 0 C--N 1.334 -0.093 0 CA-C-O 120.781 0.324 . . . . 0.0 110.556 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.36 -44.6 96.9 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.306 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 79.1 ttt-85 -66.98 131.79 46.6 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.491 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 . . . . . 0 C--O 1.22 -0.479 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.503 -179.942 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.298 0 N-CA-C 109.576 -1.409 . . . . 0.0 109.576 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 97.3 p -155.4 163.59 39.87 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 120.761 0.315 . . . . 0.0 110.35 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -60.8 -39.05 87.45 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.343 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.05 -161.06 41.3 Favored Glycine 0 CA--C 1.528 0.869 0 CA-C-N 116.167 -0.47 . . . . 0.0 112.008 179.398 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.456 ' CD1' ' N ' ' A' ' 5' ' ' LEU . 8.1 mp -61.89 -36.17 80.49 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.419 -0.39 . . . . 0.0 111.166 -179.4 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 75.9 mt-30 -59.94 -38.69 83.15 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.682 -179.493 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 98.9 mt-10 56.11 36.62 27.72 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 120.914 0.388 . . . . 0.0 110.523 179.87 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 64.8 tttm -62.24 -41.73 98.69 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.865 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.37 -40.07 95.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.38 -0.373 . . . . 0.0 111.303 -179.364 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 83.7 mtt85 -62.98 -39.29 94.26 Favored 'General case' 0 C--N 1.328 -0.335 0 C-N-CA 120.862 -0.335 . . . . 0.0 110.634 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.16 -39.89 95.97 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.334 -0.393 . . . . 0.0 110.645 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 92.7 mt -63.08 -39.56 95.08 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.445 179.845 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.52 -39.48 94.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.644 179.763 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.34 -39.84 92.03 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.592 -179.9 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -63.05 -39.64 95.34 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.367 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.89 -43.62 98.23 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.275 -179.891 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.9 t0 -60.88 -43.23 98.72 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.603 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.03 92.6 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.708 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.59 -39.84 94.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.266 -0.424 . . . . 0.0 110.739 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.4 mt -63.05 -39.6 95.2 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.36 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.37 -39.56 93.56 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.581 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 tpt180 -60.68 -44.6 96.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.329 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt -62.73 -39.62 94.67 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.324 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -61.16 -40.96 95.85 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.503 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -62.71 132.52 52.57 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.451 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 59.8 mp0 -72.2 144.76 48.39 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.531 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 90.5 mtm180 -62.69 -39.51 94.2 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.498 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -63.32 -39.73 95.38 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.469 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.5 -39.68 91.86 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.526 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.524 ' NE2' ' OE2' ' A' ' 34' ' ' GLU . 86.6 t60 -60.29 -46.49 89.67 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.574 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.53 91.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.626 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.71 -43.85 97.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.605 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.52 -43.97 96.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.517 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . 0.524 ' OE2' ' NE2' ' A' ' 30' ' ' HIS . 97.1 mt-10 -63.59 -39.51 94.58 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.611 179.674 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.583 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.21 98.67 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.467 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -62.66 -39.54 94.22 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.35 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.6 tttm -60.85 -43.89 97.74 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.409 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.62 95.0 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.4 mt -63.1 -39.56 95.07 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.437 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.48 -39.6 93.98 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.563 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.46 -39.6 91.48 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.276 -0.42 . . . . 0.0 110.575 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.619 ' NZ ' ' ND1' ' A' ' 50' ' ' HIS . 88.0 tttt -60.86 -43.98 97.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.186 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.75 -39.33 93.81 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.277 179.818 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.05 -39.43 89.78 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.565 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -60.86 143.66 54.36 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.673 -179.834 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -62.01 -39.32 91.85 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.811 -179.754 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 97.7 mt-30 -69.8 143.12 53.03 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.339 -0.391 . . . . 0.0 110.641 -179.876 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 -133.38 149.8 51.83 Favored 'General case' 0 N--CA 1.465 0.293 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.503 -179.881 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . 0.619 ' ND1' ' NZ ' ' A' ' 43' ' ' LYS . 0.2 OUTLIER -71.79 162.49 29.37 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-O 121.059 0.457 . . . . 0.0 110.816 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.6 mt -64.7 -37.22 86.83 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.746 -0.661 . . . . 0.0 111.309 -179.865 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.451 ' OD1' ' CG ' ' A' ' 50' ' ' HIS . 55.2 p30 -74.78 0.72 14.47 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.51 -0.314 . . . . 0.0 111.318 -178.788 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -60.96 -40.24 98.14 Favored Glycine 0 CA--C 1.525 0.717 0 N-CA-C 110.83 -0.908 . . . . 0.0 110.83 179.746 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.93 92.29 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.71 0.291 . . . . 0.0 110.791 -179.895 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.59 -39.98 95.43 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.486 -179.838 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -71.71 144.6 49.24 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.534 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.8 t80 . . . . . 0 C--O 1.221 -0.445 0 CA-C-O 117.971 -1.014 . . . . 0.0 110.49 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.489 2.232 0 N-CA-C 109.46 -1.456 . . . . 0.0 109.46 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 99.2 p -63.67 -23.3 67.32 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.851 0.358 . . . . 0.0 110.539 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.38 -39.86 92.22 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.559 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.08 2.16 90.5 Favored Glycine 0 CA--C 1.525 0.688 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 93.2 mt -89.64 -6.51 56.12 Favored 'General case' 0 N--CA 1.464 0.23 0 CA-C-O 120.826 0.346 . . . . 0.0 110.296 179.791 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 72.3 tp60 -62.29 -40.38 96.06 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.458 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 59.9 mp0 -71.21 143.69 50.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.431 -179.922 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -71.85 -22.6 61.51 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.9 179.842 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.5 mm-40 58.63 43.82 18.42 Favored 'General case' 0 CA--C 1.53 0.188 0 CA-C-N 116.473 -0.331 . . . . 0.0 110.636 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 95.8 mtm-85 -61.7 -39.29 90.95 Favored 'General case' 0 C--N 1.333 -0.115 0 CA-C-O 120.696 0.284 . . . . 0.0 111.138 -179.521 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.8 tp10 -60.33 -45.73 92.4 Favored 'General case' 0 C--N 1.331 -0.228 0 C-N-CA 120.852 -0.339 . . . . 0.0 110.744 -179.109 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.0 mt -64.53 -39.5 93.89 Favored 'General case' 0 C--N 1.331 -0.236 0 C-N-CA 120.721 -0.392 . . . . 0.0 110.413 179.604 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.81 -39.3 93.91 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.498 179.604 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.66 -43.21 97.89 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.626 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -62.56 -39.93 95.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.428 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.66 -39.57 94.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.548 179.83 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.11 99.39 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.619 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.97 92.55 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.57 -39.98 95.39 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.615 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.7 mt -63.09 -39.54 95.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.343 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 21.7 tptm -60.45 -44.55 95.72 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.521 ' NH2' ' OE2' ' A' ' 26' ' ' GLU . 79.0 ttt-85 -60.75 -43.64 97.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.269 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.3 -43.83 98.22 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.275 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -60.9 -40.91 94.9 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.68 -179.865 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.69 -39.35 93.7 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.654 179.867 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.521 ' OE2' ' NH2' ' A' ' 22' ' ' ARG . 98.6 mt-10 -62.43 -39.4 93.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.583 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 71.0 mtp85 56.33 30.37 16.71 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.522 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 56.9 t-80 -61.14 -45.61 93.95 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.942 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.28 -39.75 91.57 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.893 -179.506 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 57.8 m170 -63.21 -39.72 95.42 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-O 120.841 0.353 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.3 99.09 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.537 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.72 -44.29 96.8 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.603 179.927 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.89 -43.8 97.99 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -62.07 -41.46 98.18 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.481 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.89 92.13 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.607 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.54 -42.47 98.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.42 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.78 -43.99 97.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -60.86 -43.89 97.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.271 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.23 -39.85 91.84 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.621 179.919 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.08 -44.6 97.12 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.325 -179.921 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.3 mm-40 -62.94 -39.85 95.85 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.474 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.634 ' C ' ' H ' ' A' ' 44' ' ' LEU . 33.8 t0 -89.63 -164.09 1.1 Allowed 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.328 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.536 ' H ' ' CG ' ' A' ' 42' ' ' ASP . 64.4 mttp 61.41 -15.15 0.04 OUTLIER 'General case' 0 CA--C 1.53 0.184 0 CA-C-N 116.575 -0.284 . . . . 0.0 111.223 -179.405 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.634 ' H ' ' C ' ' A' ' 42' ' ' ASP . 96.6 mt -65.85 -38.69 89.53 Favored 'General case' 0 C--N 1.331 -0.208 0 N-CA-C 109.654 -0.498 . . . . 0.0 109.654 179.054 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.96 -39.74 90.7 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.647 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 67.1 t0 -85.08 106.43 16.55 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.558 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -63.1 131.94 50.22 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.085 -0.507 . . . . 0.0 110.515 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 72.3 tp60 -146.5 138.04 24.56 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.213 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.448 ' OE2' ' CE2' ' A' ' 57' ' ' TYR . 98.6 mt-10 -62.04 -39.93 94.02 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.657 -179.695 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.07 -47.49 85.67 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.78 -179.761 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 87.2 mt -64.02 -39.79 94.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.383 -0.371 . . . . 0.0 110.464 179.76 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.27 -43.57 98.66 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.54 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.89 1.17 90.18 Favored Glycine 0 CA--C 1.525 0.666 0 N-CA-C 110.937 -0.865 . . . . 0.0 110.937 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -66.69 141.58 57.72 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.733 0.301 . . . . 0.0 110.488 179.924 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 74.8 mt -106.61 -174.61 2.58 Favored 'General case' 0 N--CA 1.468 0.449 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.034 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 88.2 mmt-85 53.14 38.3 27.14 Favored 'General case' 0 C--O 1.231 0.092 0 C-N-CA 120.85 -0.34 . . . . 0.0 110.249 179.832 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . 0.448 ' CE2' ' OE2' ' A' ' 49' ' ' GLU . 91.2 t80 . . . . . 0 C--O 1.221 -0.412 0 CA-C-O 117.934 -1.031 . . . . 0.0 110.507 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.315 0 N-CA-C 109.513 -1.435 . . . . 0.0 109.513 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 98.6 p -63.55 -23.33 67.34 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 120.763 0.316 . . . . 0.0 110.639 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.37 -40.22 93.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.512 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.82 2.25 90.48 Favored Glycine 0 CA--C 1.525 0.672 0 N-CA-C 111.079 -0.808 . . . . 0.0 111.079 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 11.2 mp 54.54 44.93 27.98 Favored 'General case' 0 CA--C 1.53 0.177 0 CA-C-O 121.261 0.553 . . . . 0.0 109.844 -179.887 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.4 mt-30 -64.09 -39.45 94.08 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.596 179.773 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 55.52 50.93 13.6 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.842 179.781 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.415 ' O ' ' O ' ' A' ' 9' ' ' GLU . 59.5 mtpt -62.26 -40.09 95.06 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.962 0.41 . . . . 0.0 110.166 179.592 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.415 ' O ' ' O ' ' A' ' 8' ' ' LYS . 98.8 mt-10 39.08 -162.21 0.0 OUTLIER 'General case' 0 CA--C 1.536 0.405 0 CA-C-N 115.977 -0.556 . . . . 0.0 111.155 179.687 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -72.57 -0.38 12.69 Favored 'General case' 0 C--O 1.231 0.107 0 CA-C-N 116.556 -0.293 . . . . 0.0 111.024 -179.892 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -60.97 -39.06 88.14 Favored 'General case' 0 C--N 1.328 -0.335 0 C-N-CA 120.942 -0.303 . . . . 0.0 110.717 -179.619 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 61.5 tp -60.51 -44.28 96.18 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.861 0.362 . . . . 0.0 110.112 179.768 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.65 -41.98 98.26 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.474 -179.884 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.46 -40.02 92.96 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.676 -179.842 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 89.8 mt -63.31 -39.54 94.85 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.312 179.912 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.65 -44.31 96.56 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.646 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 66.9 t0 -60.09 -38.93 84.4 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.733 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -59.86 -37.72 80.1 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.21 -179.41 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -59.37 -44.72 92.68 Favored 'General case' 0 C--N 1.329 -0.306 0 C-N-CA 120.84 -0.344 . . . . 0.0 110.772 -179.281 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.521 ' CD2' ' N ' ' A' ' 20' ' ' LEU . 2.8 mm? -63.57 -39.52 94.6 Favored 'General case' 0 C--N 1.33 -0.265 0 C-N-CA 120.746 -0.382 . . . . 0.0 110.305 179.413 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 mmmm -61.79 -40.19 94.34 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.482 179.9 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.6 ttp180 -61.49 -43.62 98.54 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.686 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.2 mt -63.5 -39.13 93.62 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.219 -179.415 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 28.7 m120 -61.2 -39.97 92.2 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.495 -0.321 . . . . 0.0 111.126 -179.273 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 96.4 mt-10 54.97 -120.29 1.6 Allowed 'General case' 0 C--N 1.327 -0.413 0 CA-C-O 120.864 0.364 . . . . 0.0 110.745 179.861 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 -65.77 -26.24 67.62 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.184 -179.694 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -58.7 -43.41 90.02 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.431 -0.35 . . . . 0.0 110.867 -179.11 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 54.9 t-80 -60.12 -46.03 91.01 Favored 'General case' 0 C--N 1.327 -0.375 0 C-N-CA 120.768 -0.373 . . . . 0.0 110.562 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -60.97 -43.31 98.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.506 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.38 90.1 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.604 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.46 -39.38 90.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.545 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.68 -43.84 97.24 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.23 -179.911 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 32.2 mmt180 -63.23 -39.58 95.01 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.366 179.709 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.68 -42.39 98.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.444 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.37 -39.96 92.56 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.576 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.69 -42.29 98.73 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.396 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.2 mtt-85 -62.66 -39.59 94.38 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.563 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.06 -43.4 98.94 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.157 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.94 92.31 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.609 -179.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.15 -44.69 96.93 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.64 -39.65 94.52 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.64 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.423 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 67.6 t0 -61.21 -43.22 99.23 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.593 -179.944 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 21.2 ttmm -60.87 -43.47 98.36 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.336 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.76 -39.69 94.93 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.491 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.43 -40.22 93.64 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.671 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.423 ' OD1' ' O ' ' A' ' 42' ' ' ASP . 8.7 m-20 -62.17 -39.21 91.9 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.739 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 27.7 mmtp -61.68 -39.5 91.63 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.647 -179.647 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 86.8 mt-30 57.13 10.54 0.85 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.067 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 96.8 mt-10 -65.32 -39.46 92.49 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.459 -0.337 . . . . 0.0 111.004 179.712 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 53.6 p-80 -63.08 -28.24 69.95 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.383 -0.371 . . . . 0.0 111.214 -179.479 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 84.2 mt -64.92 -39.33 93.34 Favored 'General case' 0 C--N 1.33 -0.273 0 C-N-CA 120.809 -0.356 . . . . 0.0 110.396 179.585 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.539 ' CG ' ' H ' ' A' ' 53' ' ' GLY . 35.1 t0 52.02 -157.72 0.13 Allowed 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.348 179.898 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.539 ' H ' ' CG ' ' A' ' 52' ' ' ASP . . . 82.06 2.1 90.48 Favored Glycine 0 CA--C 1.525 0.676 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -64.56 141.63 58.71 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.777 0.323 . . . . 0.0 110.534 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.8 mt -63.2 -39.74 95.49 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.634 -179.872 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 56.7 ttp180 -60.74 -44.54 96.55 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.317 -0.401 . . . . 0.0 110.743 -179.836 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 79.8 m-85 . . . . . 0 C--O 1.22 -0.48 0 CA-C-O 118.02 -0.99 . . . . 0.0 110.509 179.642 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.278 0 N-CA-C 109.549 -1.42 . . . . 0.0 109.549 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.0 t -61.14 -43.79 98.34 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-O 120.767 0.318 . . . . 0.0 110.541 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.33 -39.93 92.37 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.394 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.18 1.0 90.26 Favored Glycine 0 CA--C 1.527 0.807 0 N-CA-C 111.136 -0.786 . . . . 0.0 111.136 179.852 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.455 ' N ' ' CD2' ' A' ' 5' ' ' LEU . 3.7 mm? -74.3 142.53 45.21 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 120.782 0.325 . . . . 0.0 110.207 179.818 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.9 -39.96 96.11 Favored 'General case' 0 C--N 1.327 -0.395 0 CA-C-N 116.07 -0.513 . . . . 0.0 110.743 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 77.1 mm-40 -62.79 -39.29 93.8 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.647 -179.849 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 96.4 mttt 57.75 -115.04 0.83 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.515 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 59.9 mp0 -82.87 -10.08 59.0 Favored 'General case' 0 N--CA 1.464 0.254 0 CA-C-O 120.638 0.256 . . . . 0.0 110.964 -179.716 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.3 mmt-85 -63.22 -38.05 89.65 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.715 0.293 . . . . 0.0 110.522 -179.567 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 22.7 pt-20 -58.33 -20.92 47.2 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.455 -0.339 . . . . 0.0 111.309 -178.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 97.3 mt -64.96 -30.38 71.37 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 120.9 0.381 . . . . 0.0 110.367 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 72.1 mm-40 -61.39 -37.46 83.53 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.772 -179.917 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -59.92 -40.09 87.68 Favored 'General case' 0 C--N 1.327 -0.388 0 C-N-CA 120.908 -0.317 . . . . 0.0 110.636 -179.586 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.421 ' CD1' ' N ' ' A' ' 15' ' ' LEU . 8.9 mp -62.99 -39.28 94.26 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 120.846 0.355 . . . . 0.0 110.24 179.56 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.17 -43.37 95.88 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.299 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.32 -39.59 91.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.37 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.07 93.07 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.42 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -41.93 98.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.34 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -43.93 98.08 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.241 179.89 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.98 -39.65 92.9 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.524 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.8 -44.18 97.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.286 179.84 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.0 tp -62.36 -42.44 99.4 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.329 179.907 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 30.1 m120 -61.41 -38.46 87.18 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.671 -179.678 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 96.5 mt-10 58.61 45.96 15.35 Favored 'General case' 0 CA--C 1.532 0.282 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.146 179.78 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 98.8 mt-10 -61.57 -38.13 86.37 Favored 'General case' 0 N--CA 1.461 0.115 0 CA-C-O 120.804 0.335 . . . . 0.0 110.986 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 36.8 mmt180 -60.88 -39.26 88.56 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.893 -179.071 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 59.6 m170 -62.73 -39.81 95.25 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 120.842 0.354 . . . . 0.0 110.313 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.41 -39.52 91.03 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.623 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.05 -46.37 89.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.563 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.41 -39.47 90.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.556 -179.879 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -62.91 -39.45 94.57 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.575 179.704 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 76.7 mtp85 -63.27 -39.51 94.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.513 179.786 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.76 -39.61 94.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.531 179.621 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.08 92.81 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.663 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.7 mm-40 -63.1 -39.6 95.19 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.578 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.69 -39.72 94.87 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.572 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.9 -44.18 97.48 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.6 -40.74 95.87 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.72 -179.822 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.9 mt -63.35 -39.52 94.77 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.455 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -75.25 165.71 24.77 Favored 'General case' 0 CA--C 1.539 0.54 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.075 -179.804 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 42.5 t0 54.19 38.45 29.23 Favored 'General case' 0 C--N 1.341 0.222 0 C-N-CA 120.754 -0.378 . . . . 0.0 110.651 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.483 ' C ' ' H ' ' A' ' 45' ' ' ALA . 40.2 ttmt -61.45 -42.82 99.36 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-O 120.818 0.342 . . . . 0.0 110.161 179.814 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 2.6 pp -50.93 -11.71 0.09 Allowed 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.673 -179.827 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.483 ' H ' ' C ' ' A' ' 43' ' ' LYS . . . -61.31 -39.61 91.1 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.284 -0.417 . . . . 0.0 110.764 -179.885 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.1 m-20 -61.05 -39.2 88.92 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.761 -179.626 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 68.0 mttm 56.56 49.08 15.37 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.377 -0.374 . . . . 0.0 110.924 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 98.7 mm-40 -62.26 -40.2 95.42 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.396 -0.365 . . . . 0.0 110.455 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -72.44 140.15 48.15 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.625 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 55.9 p-80 -69.18 -18.54 63.93 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.617 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.7 -44.85 96.15 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.38 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 96.3 m-20 53.93 36.04 23.34 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.603 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -81.56 177.26 54.12 Favored Glycine 0 CA--C 1.526 0.759 0 N-CA-C 110.853 -0.899 . . . . 0.0 110.853 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . 0.521 ' O ' ' N ' ' A' ' 56' ' ' ARG . . . -61.79 -40.1 94.04 Favored 'General case' 0 CA--C 1.527 0.071 0 CA-C-O 120.763 0.316 . . . . 0.0 110.568 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 82.6 mt 56.38 -80.39 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.526 -179.84 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.521 ' N ' ' O ' ' A' ' 54' ' ' ALA . 22.9 mmm180 -72.56 145.19 47.59 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.336 179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.5 t80 . . . . . 0 C--O 1.22 -0.471 0 CA-C-O 117.929 -1.034 . . . . 0.0 110.532 -179.955 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.309 0 N-CA-C 109.54 -1.424 . . . . 0.0 109.54 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 99.5 p -63.67 -23.26 67.3 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 120.822 0.344 . . . . 0.0 110.575 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.99 92.65 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.583 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.91 2.59 90.6 Favored Glycine 0 CA--C 1.525 0.717 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 82.7 mt -63.68 -39.6 94.74 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 120.7 0.286 . . . . 0.0 110.473 179.885 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 26.7 mp0 -63.61 -39.24 93.86 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.78 179.834 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 72.7 mm-40 -62.93 -38.54 91.43 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.808 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 97.2 mttt 56.28 37.07 28.48 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.448 -179.77 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 60.4 mp0 46.08 29.32 0.76 Allowed 'General case' 0 C--O 1.233 0.187 0 CA-C-N 116.522 -0.308 . . . . 0.0 110.472 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 95.4 mtm-85 53.09 35.8 20.61 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.304 -0.407 . . . . 0.0 111.143 179.573 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 14.2 mm-40 -64.14 -39.09 93.29 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.469 -0.332 . . . . 0.0 110.537 179.457 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.496 ' CD2' ' N ' ' A' ' 12' ' ' LEU . 3.4 mm? -62.35 -40.39 96.24 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.465 -179.79 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.13 -42.27 99.08 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.423 -0.353 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.07 -43.41 98.93 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.69 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.97 -39.7 95.48 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.387 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.58 -44.52 96.11 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.57 -39.79 92.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.532 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.02 92.89 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.547 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.48 -39.67 94.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.663 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -44.48 97.21 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.302 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 64.9 tttp -60.57 -43.88 96.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.32 -179.862 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.0 ttm180 -60.83 -44.02 97.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.463 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt -63.12 -38.85 92.81 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.613 179.89 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . 0.519 ' OD1' ' ND1' ' A' ' 28' ' ' HIS . 66.0 t30 -60.08 -39.73 87.1 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.598 -179.55 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 98.0 mt-10 55.99 -163.65 0.15 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.459 -179.839 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 79.9 mm-40 -102.01 -1.79 31.02 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-O 120.639 0.256 . . . . 0.0 110.797 -179.922 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.404 ' HE ' ' CE1' ' A' ' 28' ' ' HIS . 41.5 ptt180 -62.6 -30.1 71.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.759 0.314 . . . . 0.0 110.999 -179.574 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.519 ' ND1' ' OD1' ' A' ' 24' ' ' ASN . 70.0 m80 -64.64 -39.57 93.93 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.487 179.758 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.0 t0 -61.09 -42.42 98.48 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.531 179.746 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.2 -45.8 91.93 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.593 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.08 -39.76 91.14 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.372 -0.376 . . . . 0.0 110.558 -179.892 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.12 -39.39 94.54 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.513 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 77.7 ttt180 -60.56 -43.8 96.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.58 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.36 -42.44 98.7 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.32 -40.09 92.93 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.521 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.69 -42.09 98.46 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.127 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -62.45 -39.72 94.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.366 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.57 -43.89 96.8 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.289 179.848 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.45 90.8 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.64 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 62.5 tp -60.43 -46.18 90.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.285 -179.747 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -63.35 -40.58 97.68 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.506 179.777 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -63.42 -22.17 66.72 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.171 -179.501 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.517 ' C ' ' H ' ' A' ' 45' ' ' ALA . 39.4 ttpt -56.22 129.62 40.98 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-O 120.845 0.355 . . . . 0.0 111.12 -179.243 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 77.9 mt 53.63 6.32 0.08 Allowed 'General case' 0 N--CA 1.463 0.185 0 CA-C-N 115.959 -0.564 . . . . 0.0 111.237 179.527 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.517 ' H ' ' C ' ' A' ' 43' ' ' LYS . . . -60.98 -40.36 93.13 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.719 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.433 ' OD1' ' O ' ' A' ' 48' ' ' GLN . 67.3 t0 -87.37 105.49 17.3 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.587 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.3 tttm -60.76 -44.26 96.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.324 179.898 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . 0.433 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 25.7 pt20 -154.35 158.25 39.8 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.55 179.927 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 80.5 mm-40 -71.89 145.2 48.69 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.542 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 56.0 p-80 -68.78 -16.06 63.69 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.566 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.4 -44.2 97.55 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.345 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 96.4 m-20 54.24 37.33 27.08 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.53 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -80.59 177.93 54.16 Favored Glycine 0 CA--C 1.528 0.891 0 N-CA-C 110.88 -0.888 . . . . 0.0 110.88 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.82 143.15 58.07 Favored 'General case' 0 C--N 1.333 -0.143 0 CA-C-O 120.845 0.355 . . . . 0.0 110.666 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 76.1 mt -83.7 -168.77 2.25 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.193 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 58.5 ttp180 -60.78 -43.39 98.15 Favored 'General case' 0 C--O 1.231 0.095 0 C-N-CA 120.87 -0.332 . . . . 0.0 110.572 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . 0.477 ' OXT' ' CD1' ' A' ' 57' ' ' TYR . 51.6 p90 . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.018 -0.991 . . . . 0.0 110.405 179.831 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.295 0 N-CA-C 109.544 -1.422 . . . . 0.0 109.544 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 68.3 m -74.61 159.23 32.41 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 120.825 0.345 . . . . 0.0 110.272 179.759 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -59.8 -37.36 78.9 Favored 'General case' 0 C--N 1.324 -0.501 0 CA-C-N 116.068 -0.514 . . . . 0.0 109.836 179.714 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.49 3.27 90.67 Favored Glycine 0 CA--C 1.526 0.722 0 N-CA-C 111.076 -0.81 . . . . 0.0 111.076 179.872 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.81 -40.15 95.95 Favored 'General case' 0 C--N 1.329 -0.303 0 C-N-CA 120.881 -0.328 . . . . 0.0 110.558 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 19.2 pm0 -69.84 -26.11 64.07 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.413 -0.358 . . . . 0.0 111.379 -179.766 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.4 mt-10 -64.83 -39.94 94.39 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 120.923 0.392 . . . . 0.0 110.55 179.668 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.0 mtpt 55.86 14.66 1.42 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.0 -0.545 . . . . 0.0 111.088 179.586 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 94.9 mt-10 -65.61 -39.27 91.34 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-O 120.738 0.304 . . . . 0.0 110.667 179.357 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.7 mtm180 -62.25 -39.62 93.49 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.68 -179.831 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.64 -43.07 99.55 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.049 -179.911 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.57 -44.64 96.65 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.271 179.873 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -62.43 -40.42 96.49 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.53 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.1 t0 -60.57 -41.1 93.93 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.701 -179.763 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.0 mt -61.88 -39.93 93.64 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.59 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.51 -39.56 93.93 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.617 179.778 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.14 -43.31 99.07 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.552 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.87 92.36 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.702 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.44 -39.85 94.67 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.669 -179.857 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.8 mt -62.88 -39.58 94.91 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.396 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 37.6 mmtm -62.2 -39.68 93.55 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.315 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.93 -43.3 98.83 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.572 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.67 -39.37 93.71 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.588 -179.818 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 28.7 m120 -61.49 -39.26 90.29 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.722 -179.763 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 95.6 mt-10 56.4 -151.19 0.41 Allowed 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.276 -0.42 . . . . 0.0 110.257 -179.82 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.406 ' OE1' ' N ' ' A' ' 26' ' ' GLU . 58.6 mp0 -82.35 176.76 9.18 Favored 'General case' 0 CA--C 1.534 0.341 0 N-CA-C 110.138 -0.319 . . . . 0.0 110.138 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 9.5 ptp85 -65.61 -21.94 66.62 Favored 'General case' 0 C--N 1.34 0.175 0 C-N-CA 120.837 -0.345 . . . . 0.0 110.725 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 74.2 m80 -62.88 -39.85 95.72 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.536 -179.775 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.27 -43.01 99.57 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.569 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.28 -46.55 89.46 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.52 -39.87 92.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.461 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.98 -44.65 97.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.264 179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 90.2 mtm180 -63.82 -39.28 93.86 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.618 179.688 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.11 -43.76 98.39 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.238 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.73 -40.18 94.19 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.728 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.2 mm-40 -63.15 -39.96 96.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.927 -179.72 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.0 ttp180 -61.04 -43.88 98.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.458 -0.337 . . . . 0.0 110.653 -179.781 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.23 -39.71 93.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.325 -0.398 . . . . 0.0 110.649 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.39 94.18 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.622 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.85 -39.77 95.42 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.482 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.63 -39.75 94.81 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.617 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.516 ' CG ' ' H ' ' A' ' 43' ' ' LYS . 35.9 t0 -77.9 -166.87 0.86 Allowed 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.449 -179.864 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.516 ' H ' ' CG ' ' A' ' 42' ' ' ASP . 68.4 mttm 54.36 39.53 31.01 Favored 'General case' 0 C--O 1.232 0.169 0 CA-C-O 120.865 0.364 . . . . 0.0 110.536 -179.849 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 61.2 tp -143.33 -44.71 0.29 Allowed 'General case' 0 N--CA 1.463 0.218 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.128 179.895 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.55 -39.92 92.85 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.596 -179.923 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.443 ' OD1' ' NE2' ' A' ' 50' ' ' HIS . 66.9 t0 -85.97 106.33 17.07 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.673 -179.822 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.525 ' O ' ' CE1' ' A' ' 50' ' ' HIS . 68.9 mttm -73.61 143.35 46.39 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.721 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . 0.408 ' CB ' ' OE1' ' A' ' 49' ' ' GLU . 98.5 mt-30 -84.92 161.34 19.87 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.479 179.923 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.408 ' OE1' ' CB ' ' A' ' 48' ' ' GLN . 49.5 mp0 56.94 57.51 4.6 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.708 -179.744 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . 0.525 ' CE1' ' O ' ' A' ' 47' ' ' LYS . 92.5 m-70 -61.77 -39.94 93.42 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.477 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -81.35 -169.36 2.24 Favored 'General case' 0 CA--C 1.535 0.366 0 N-CA-C 109.767 -0.457 . . . . 0.0 109.767 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 8.7 m-20 -61.78 -39.78 92.88 Favored 'General case' 0 C--O 1.231 0.131 0 CA-C-O 120.799 0.333 . . . . 0.0 110.584 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.9 2.35 90.53 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.836 -0.906 . . . . 0.0 110.836 -179.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.37 -39.95 92.54 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.811 0.339 . . . . 0.0 110.574 -179.893 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.8 tp -60.93 -44.51 97.1 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.351 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 44.0 ttm180 -65.65 131.65 46.88 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.512 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 89.5 t80 . . . . . 0 C--O 1.22 -0.484 0 CA-C-O 118.045 -0.978 . . . . 0.0 110.399 179.976 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.307 0 N-CA-C 109.572 -1.411 . . . . 0.0 109.572 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 74.6 m -62.0 -40.38 95.45 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 120.826 0.346 . . . . 0.0 110.52 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.17 -41.25 96.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.52 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.47 -0.61 87.64 Favored Glycine 0 CA--C 1.527 0.832 0 N-CA-C 111.039 -0.824 . . . . 0.0 111.039 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 60.2 tp -141.21 124.09 16.21 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-O 120.857 0.36 . . . . 0.0 110.207 179.821 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.4 tt0 -63.28 -39.65 95.19 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.079 -0.51 . . . . 0.0 110.99 -179.925 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -62.6 -39.75 94.76 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.263 -179.394 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -60.9 -42.99 99.09 Favored 'General case' 0 C--N 1.329 -0.319 0 C-N-CA 120.765 -0.374 . . . . 0.0 110.396 -179.839 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.7 mt-10 -78.05 -172.92 2.93 Favored 'General case' 0 CA--C 1.532 0.26 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.342 179.824 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 96.2 mtm-85 -131.42 149.13 52.66 Favored 'General case' 0 N--CA 1.466 0.371 0 CA-C-O 120.815 0.34 . . . . 0.0 110.362 -179.912 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 72.6 mm-40 -63.81 -39.43 94.22 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.539 179.646 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.8 mt -62.7 -39.72 94.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.368 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.91 -42.34 98.97 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.365 179.923 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.52 -39.64 91.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.612 179.907 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.2 -44.63 96.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.9 -43.86 97.93 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.229 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.74 -39.61 92.17 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.551 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.95 92.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.645 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 78.1 mm-40 -62.83 -39.85 95.61 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.594 -179.864 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.3 mt -63.22 -39.51 94.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.455 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.76 -44.05 97.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.376 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.69 -44.08 96.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.427 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.95 -39.58 95.07 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.417 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.6 t30 -61.19 -41.1 96.22 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.652 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.99 -41.63 98.26 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.508 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.15 -39.21 91.85 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.744 -179.843 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 94.3 mtm-85 56.11 30.03 15.65 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.475 -179.756 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.98 -46.38 90.99 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.913 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.18 -40.01 92.32 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.344 -0.389 . . . . 0.0 111.038 -179.559 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.61 -39.57 94.71 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.353 -0.385 . . . . 0.0 110.493 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.71 92.03 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.584 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.65 -44.14 96.78 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.318 179.922 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . 0.613 ' NH2' ' NH1' ' A' ' 37' ' ' ARG . 71.2 ttp85 -60.59 -44.46 96.23 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.477 179.913 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.2 -41.73 98.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.229 179.778 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.16 -38.87 87.99 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.691 179.913 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.25 -41.42 93.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.657 -179.678 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . 0.613 ' NH1' ' NH2' ' A' ' 33' ' ' ARG . 99.4 mtt180 -61.9 -39.62 92.61 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.789 0.328 . . . . 0.0 110.643 -179.9 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.432 ' NZ ' ' O ' ' A' ' 57' ' ' TYR . 98.1 mttt -62.33 -39.53 93.37 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.396 -0.365 . . . . 0.0 110.334 179.771 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.09 -39.3 89.43 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.483 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 59.8 tp -60.73 -41.95 96.35 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.472 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.4 mm-40 -61.54 -39.85 92.57 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.315 -0.402 . . . . 0.0 110.707 -179.619 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . 0.557 ' CG ' ' H ' ' A' ' 43' ' ' LYS . 38.3 t0 44.97 -152.29 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.642 -0.254 . . . . 0.0 110.4 179.627 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.557 ' H ' ' CG ' ' A' ' 42' ' ' ASP . 44.8 mmtm 60.49 47.69 8.36 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-O 120.729 0.299 . . . . 0.0 110.684 179.84 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 37.5 mt 60.79 3.67 0.66 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.056 179.514 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . 0.447 ' H ' ' C ' ' A' ' 43' ' ' LYS . . . -60.81 -38.99 87.26 Favored 'General case' 0 C--N 1.324 -0.527 0 CA-C-O 121.002 0.429 . . . . 0.0 110.297 179.732 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 97.9 m-20 -60.98 -39.18 88.67 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.924 -0.58 . . . . 0.0 111.249 -179.612 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.527 ' O ' ' CD2' ' A' ' 50' ' ' HIS . 73.3 mmtt 56.73 36.91 28.36 Favored 'General case' 0 C--N 1.331 -0.221 0 N-CA-C 109.956 -0.387 . . . . 0.0 109.956 -179.403 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 25.5 pt20 -96.65 1.8 51.5 Favored 'General case' 0 N--CA 1.464 0.264 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.504 179.838 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 77.3 mm-40 -62.44 -39.4 93.22 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.707 -179.007 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . 0.527 ' CD2' ' O ' ' A' ' 47' ' ' LYS . 33.5 p80 -64.96 -22.53 67.01 Favored 'General case' 0 C--N 1.33 -0.266 0 C-N-CA 120.826 -0.349 . . . . 0.0 111.543 -179.263 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 91.6 mt 42.54 18.34 0.01 OUTLIER 'General case' 0 N--CA 1.465 0.296 0 C-N-CA 121.063 -0.255 . . . . 0.0 110.991 179.632 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.52 ' N ' ' O ' ' A' ' 50' ' ' HIS . 98.3 m-20 -61.75 -40.15 94.11 Favored 'General case' 0 C--N 1.33 -0.277 0 C-N-CA 120.882 -0.327 . . . . 0.0 110.943 -179.566 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 167.47 -173.6 42.56 Favored Glycine 0 CA--C 1.529 0.926 0 N-CA-C 110.902 -0.879 . . . . 0.0 110.902 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 57.6 39.85 27.26 Favored 'General case' 0 C--O 1.231 0.117 0 CA-C-O 120.755 0.312 . . . . 0.0 110.699 179.931 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.6 mt -62.95 -39.71 95.46 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.297 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 59.9 ttp180 -100.11 125.87 46.27 Favored 'General case' 0 N--CA 1.464 0.247 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.364 179.855 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . 0.432 ' O ' ' NZ ' ' A' ' 38' ' ' LYS . 90.9 t80 . . . . . 0 C--O 1.221 -0.421 0 CA-C-O 118.042 -0.98 . . . . 0.0 110.459 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 61.4 tp . . . . . 0 C--O 1.23 0.062 0 N-CA-C 110.138 -0.319 . . . . 0.0 110.138 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.59 -39.5 94.54 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.455 179.731 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.54 -39.78 92.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.454 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.48 -44.43 97.11 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.31 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.35 -39.58 93.59 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.54 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.45 -39.79 92.11 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.513 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.12 93.01 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.571 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.74 -39.74 95.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.489 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.21 -44.38 97.38 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.181 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 64.6 tttm -60.69 -44.05 97.0 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.299 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.88 -44.07 97.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.608 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 89.4 mt . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 -179.99 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.1 m-20 . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.817 0.341 . . . . 0.0 110.445 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -63.6 -39.61 94.81 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.646 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.09 -43.54 98.73 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.643 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -63.26 -39.79 95.6 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.598 179.642 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -61.14 -43.79 98.33 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.432 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.63 -42.4 98.83 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.144 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.23 -40.3 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.492 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.46 99.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.299 179.898 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 25.8 mmt85 -62.79 -39.49 94.41 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.326 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.03 -43.38 98.97 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.171 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.07 92.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.487 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.3 tp -61.28 -44.55 97.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.8 mm-40 . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.44 -179.979 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.647 ' N ' HD12 ' A' ' 12' ' ' LEU . 8.3 mp . . . . . 0 C--O 1.231 0.083 0 CA-C-O 120.561 0.219 . . . . 0.0 111.052 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.34 -42.28 98.42 Favored 'General case' 0 C--N 1.328 -0.331 0 C-N-CA 120.663 -0.415 . . . . 0.0 110.056 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.45 -40.31 94.0 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.407 -0.361 . . . . 0.0 110.729 -179.851 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 93.3 mt -63.29 -39.55 94.89 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.947 0.403 . . . . 0.0 110.376 179.828 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.78 -43.49 97.99 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.359 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.36 -39.6 91.2 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.567 -179.879 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.51 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.698 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.84 -39.83 95.56 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.677 -179.829 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.5 mt -62.82 -39.24 93.7 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.501 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.42 -43.54 96.65 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.461 -179.867 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -60.51 -43.59 96.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.394 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.5 mp . . . . . 0 C--N 1.328 -0.347 0 CA-C-N 116.189 -0.459 . . . . 0.0 109.99 179.615 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.6 t0 . . . . . 0 N--CA 1.458 -0.031 0 CA-C-O 120.875 0.369 . . . . 0.0 110.627 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.15 -46.44 89.67 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.681 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.0 -42.91 99.34 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.546 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.6 -44.21 96.53 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.638 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 94.9 mtt-85 -63.39 -39.57 94.86 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.603 179.585 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.66 -42.6 99.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.177 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -39.47 90.55 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.565 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.31 -40.71 95.19 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.505 -179.788 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -61.69 -39.8 92.73 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.787 -179.762 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.19 -39.87 94.17 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.586 179.847 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.98 92.91 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.495 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.46 -43.99 97.9 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.388 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 . . . . . 0 CA--C 1.537 0.453 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.373 -179.824 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 93.3 mt . . . . . 0 C--O 1.233 0.189 0 CA-C-O 120.814 0.34 . . . . 0.0 110.343 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.82 -39.6 94.61 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.568 179.59 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.21 -43.5 98.78 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.503 -179.868 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.9 -39.67 95.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.51 -44.38 96.07 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.357 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.01 -43.03 99.49 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.699 -179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.12 92.67 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.672 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.71 -39.54 94.32 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.592 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.28 -44.49 97.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.282 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.09 -43.07 99.44 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.219 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 80.1 ttt180 -60.61 -43.97 96.85 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.41 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.363 179.978 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.527 ' OD1' ' N ' ' A' ' 30' ' ' HIS . 59.1 p30 . . . . . 0 C--O 1.231 0.095 0 CA-C-O 120.66 0.266 . . . . 0.0 110.736 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.527 ' N ' ' OD1' ' A' ' 29' ' ' ASP . 64.1 t-80 -61.01 -43.92 98.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.818 0.342 . . . . 0.0 110.318 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.41 -38.69 88.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.448 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.2 -41.54 93.21 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.209 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 78.8 ttt180 -59.77 -43.03 94.55 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.398 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 95.7 mt-10 -62.86 -40.21 96.77 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.422 179.61 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.84 92.44 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.138 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.73 -45.13 95.45 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.431 -0.35 . . . . 0.0 110.899 -179.311 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -64.11 -39.67 94.55 Favored 'General case' 0 C--N 1.33 -0.269 0 C-N-CA 120.747 -0.381 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.4 mttm -62.47 -39.75 94.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.586 179.894 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.46 -40.72 95.52 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.541 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.6 mt -63.47 -39.19 93.8 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 179.896 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 . . . . . 0 CA--C 1.538 0.516 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.38 -179.681 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt . . . . . 0 N--CA 1.461 0.086 0 CA-C-O 120.648 0.261 . . . . 0.0 110.916 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.422 ' OE2' ' OD2' ' A' ' 17' ' ' ASP . 16.2 tm-20 -61.66 -39.81 92.7 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.51 -0.313 . . . . 0.0 110.45 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -59.99 -42.11 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.538 -179.791 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.3 mt -62.43 -39.24 92.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.34 -0.391 . . . . 0.0 110.227 179.918 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 57.8 tptt -60.21 -43.77 95.68 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.284 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ASP . . . . . 0.422 ' OD2' ' OE2' ' A' ' 13' ' ' GLU . 98.6 m-20 -61.29 -39.61 91.1 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.501 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.17 92.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.501 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.79 -42.4 98.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.394 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.55 -39.49 93.78 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.31 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.64 -42.96 97.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.37 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.12 -39.99 94.41 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.673 -179.836 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.8 mp . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.445 179.742 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.831 0.348 . . . . 0.0 110.566 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.62 ' CD2' ' NH1' ' A' ' 33' ' ' ARG . 73.6 m80 -63.26 -40.01 96.21 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.456 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.89 -40.02 93.96 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.821 -179.869 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.3 ttpp -60.72 -45.78 92.92 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.702 -179.797 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ARG . . . . . 0.62 ' NH1' ' CD2' ' A' ' 30' ' ' HIS . 89.7 mtm180 -64.36 -39.26 93.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.632 179.567 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.54 -42.63 99.1 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.188 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.14 93.07 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.539 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 78.0 mm-40 -62.99 -39.66 95.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.508 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.65 -39.61 94.41 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.483 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.92 -43.56 98.42 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.27 -40.72 95.13 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.791 -179.879 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.5 mt -63.29 -39.58 94.97 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.38 179.864 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.556 -179.938 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.5 tp . . . . . 0 C--O 1.232 0.167 0 CA-C-O 120.755 0.312 . . . . 0.0 110.163 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.47 -42.35 98.64 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.063 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.94 -43.43 98.66 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.475 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.32 -44.55 97.01 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.284 179.838 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.79 -43.9 97.53 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.263 179.909 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.04 -43.23 99.19 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.584 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.14 -40.11 92.59 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.517 179.903 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.77 -41.55 97.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.041 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.0 -43.74 98.45 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.416 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -61.83 -39.86 93.28 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.583 -179.885 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 82.8 mtp180 -62.97 -39.54 95.0 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.498 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.7 tp . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.324 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 66.8 t0 . . . . . 0 C--O 1.23 0.071 0 CA-C-O 120.777 0.322 . . . . 0.0 110.516 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.53 89.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.522 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.71 -39.62 92.15 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.558 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 20.2 mmmt -62.51 -39.55 93.88 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.369 179.824 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 29.6 tpt180 -60.36 -44.7 95.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.358 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.78 -39.48 94.36 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.493 179.652 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.18 93.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.637 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -62.0 -42.53 99.25 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.597 -179.886 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 77.4 mtp85 -62.74 -40.8 98.36 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.997 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -63.42 -39.45 94.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.403 -0.362 . . . . 0.0 110.636 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.21 -40.42 93.89 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.696 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.3 mt -63.11 -39.69 95.44 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.529 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.156 179.961 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.806 0.336 . . . . 0.0 110.433 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.51 -39.72 95.18 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.616 179.724 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.58 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.31 -44.1 97.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.363 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.9 mmtt -61.85 -39.82 93.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.45 -179.875 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.63 -39.95 93.11 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.486 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.67 -39.75 92.51 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.677 179.861 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.56 -42.09 98.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.468 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.01 -44.94 96.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.269 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.61 -39.61 94.32 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.55 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.2 ttt85 -60.78 -43.96 97.41 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.464 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.445 179.982 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 CA--C 1.527 0.065 0 CA-C-O 120.702 0.286 . . . . 0.0 110.753 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 89.6 m-70 -64.22 -39.39 93.88 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.565 179.779 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.48 -39.53 91.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.6 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -62.98 -39.67 95.41 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.52 179.665 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -63.34 -39.57 94.92 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.407 179.747 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.38 98.94 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.338 -179.873 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.17 93.2 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.85 -39.68 95.13 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.576 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.78 -44.23 97.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.389 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -62.42 -39.69 94.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.474 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.26 -40.22 93.29 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.534 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.35 -44.58 96.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.225 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.2 mm-40 . . . . . 0 C--N 1.331 -0.234 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.46 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.1 mt . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.729 0.299 . . . . 0.0 110.35 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.47 -42.64 99.09 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.352 -179.888 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.17 -43.64 98.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.488 179.841 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 61.1 tp -61.6 -44.52 96.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.244 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.8 -44.02 97.38 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.37 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.62 -39.61 91.9 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.57 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.94 92.42 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.595 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.49 99.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.36 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.84 -39.68 95.1 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.375 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.12 -43.13 99.35 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.182 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 80.1 ttt180 -60.79 -43.72 97.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.416 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.376 -179.957 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.6 m-20 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.777 0.323 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.49 -39.78 95.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.478 179.864 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.71 -39.53 91.81 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.563 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.7 -43.67 97.51 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.271 -179.874 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -63.27 -39.55 94.91 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.478 179.826 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.95 -42.72 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.344 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.54 -38.91 89.17 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.548 179.661 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 52.8 tp10 -60.74 -42.67 97.82 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.659 -179.478 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.9 mtm-85 -62.34 -40.13 95.39 Favored 'General case' 0 C--N 1.33 -0.279 0 C-N-CA 120.565 -0.454 . . . . 0.0 110.588 -179.65 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -63.01 -39.4 94.65 Favored 'General case' 0 C--N 1.329 -0.323 0 C-N-CA 120.849 -0.341 . . . . 0.0 110.571 179.637 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.13 92.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.643 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.4 mt -62.84 -39.75 95.34 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.348 -0.387 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.015 179.926 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.5 mt . . . . . 0 C--O 1.23 0.058 0 CA-C-O 120.744 0.307 . . . . 0.0 110.518 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.59 -39.71 95.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.345 -0.389 . . . . 0.0 110.577 179.766 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.61 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.738 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.74 -39.88 95.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.675 -179.703 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.4 -39.78 94.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.664 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.2 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.545 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -39.78 91.77 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.679 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.26 -42.48 98.7 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.598 -179.781 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.6 mp -66.12 -39.45 89.92 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.276 -0.42 . . . . 0.0 109.963 179.65 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 21.3 ttmm -60.79 -43.97 97.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.127 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.6 ttp180 -62.8 -39.13 93.33 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.861 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 58.9 tp . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 115.886 -0.597 . . . . 0.0 112.006 -178.68 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.773 0.321 . . . . 0.0 110.676 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 53.7 m170 -63.85 -39.52 94.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.625 -179.878 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.1 -43.33 99.04 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.72 -179.876 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.11 -39.53 94.96 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.679 179.841 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 59.8 ttt85 -60.83 -43.3 98.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.54 -179.888 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.38 -42.22 98.36 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.241 -179.897 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.18 -39.59 90.72 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.585 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.2 -38.82 90.59 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.768 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -59.74 -43.62 94.17 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.58 -179.611 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.96 -39.43 92.1 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.478 -0.328 . . . . 0.0 110.771 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.1 -40.73 94.86 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.392 -0.367 . . . . 0.0 110.614 -179.872 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 8.9 mp -69.27 -39.09 78.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.28 -0.418 . . . . 0.0 109.953 179.583 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 -179.96 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 92.7 mt . . . . . 0 C--O 1.23 0.061 0 CA-C-O 120.909 0.385 . . . . 0.0 110.445 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.52 -39.48 94.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.644 179.763 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.34 -39.84 92.03 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.592 -179.9 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -63.05 -39.64 95.34 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.367 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.89 -43.62 98.23 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.275 -179.891 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.9 t0 -60.88 -43.23 98.72 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.603 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.03 92.6 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.708 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.59 -39.84 94.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.266 -0.424 . . . . 0.0 110.739 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.4 mt -63.05 -39.6 95.2 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.36 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.37 -39.56 93.56 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.581 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 tpt180 -60.68 -44.6 96.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.329 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt . . . . . 0 C--N 1.328 -0.359 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.324 -179.985 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.764 0.316 . . . . 0.0 110.526 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.524 ' NE2' ' OE2' ' A' ' 34' ' ' GLU . 86.6 t60 -60.29 -46.49 89.67 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.574 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.53 91.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.626 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.71 -43.85 97.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.605 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.52 -43.97 96.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.517 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' GLU . . . . . 0.524 ' OE2' ' NE2' ' A' ' 30' ' ' HIS . 97.1 mt-10 -63.59 -39.51 94.58 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.611 179.674 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.583 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.21 98.67 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.467 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -62.66 -39.54 94.22 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.35 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.6 tttm -60.85 -43.89 97.74 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.409 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.62 95.0 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.4 mt -63.1 -39.56 95.07 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.437 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 . . . . . 0 C--N 1.329 -0.287 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.563 -179.986 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.0 mt . . . . . 0 C--O 1.232 0.141 0 CA-C-O 120.851 0.358 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.81 -39.3 93.91 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.498 179.604 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.66 -43.21 97.89 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.626 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -62.56 -39.93 95.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.428 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.66 -39.57 94.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.548 179.83 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.11 99.39 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.619 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.97 92.55 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.57 -39.98 95.39 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.615 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.7 mt -63.09 -39.54 95.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.343 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 21.7 tptm -60.45 -44.55 95.72 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -60.75 -43.64 97.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.269 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.8 tp . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.275 179.997 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.667 0.27 . . . . 0.0 110.893 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 57.8 m170 -63.21 -39.72 95.42 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-O 120.841 0.353 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.3 99.09 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.537 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.72 -44.29 96.8 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.603 179.927 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.89 -43.8 97.99 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -62.07 -41.46 98.18 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.481 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.89 92.13 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.607 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.54 -42.47 98.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.42 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.78 -43.99 97.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -60.86 -43.89 97.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.271 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.23 -39.85 91.84 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.621 179.919 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.08 -44.6 97.12 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.325 -179.921 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.3 mm-40 . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.474 -179.93 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 61.5 tp . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.861 0.362 . . . . 0.0 110.112 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.65 -41.98 98.26 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.474 -179.884 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.46 -40.02 92.96 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.676 -179.842 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 89.8 mt -63.31 -39.54 94.85 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.312 179.912 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.65 -44.31 96.56 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.646 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 66.9 t0 -60.09 -38.93 84.4 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.733 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -59.86 -37.72 80.1 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.21 -179.41 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -59.37 -44.72 92.68 Favored 'General case' 0 C--N 1.329 -0.306 0 C-N-CA 120.84 -0.344 . . . . 0.0 110.772 -179.281 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.521 ' CD2' ' N ' ' A' ' 20' ' ' LEU . 2.8 mm? -63.57 -39.52 94.6 Favored 'General case' 0 C--N 1.33 -0.265 0 C-N-CA 120.746 -0.382 . . . . 0.0 110.305 179.413 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 mmmm -61.79 -40.19 94.34 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.482 179.9 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.6 ttp180 -61.49 -43.62 98.54 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.686 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.2 mt . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.219 -179.415 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.754 0.311 . . . . 0.0 110.506 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.38 90.1 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.604 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.46 -39.38 90.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.545 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.68 -43.84 97.24 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.23 -179.911 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 32.2 mmt180 -63.23 -39.58 95.01 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.366 179.709 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.68 -42.39 98.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.444 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.37 -39.96 92.56 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.576 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.69 -42.29 98.73 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.396 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.2 mtt-85 -62.66 -39.59 94.38 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.563 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.06 -43.4 98.94 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.157 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.94 92.31 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.609 -179.925 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.15 -44.69 96.93 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.64 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 97.3 mt . . . . . 0 N--CA 1.462 0.167 0 CA-C-O 120.9 0.381 . . . . 0.0 110.367 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 72.1 mm-40 -61.39 -37.46 83.53 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.772 -179.917 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -59.92 -40.09 87.68 Favored 'General case' 0 C--N 1.327 -0.388 0 C-N-CA 120.908 -0.317 . . . . 0.0 110.636 -179.586 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.601 ' N ' HD12 ' A' ' 15' ' ' LEU . 8.9 mp -62.99 -39.28 94.26 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 120.846 0.355 . . . . 0.0 110.24 179.56 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.17 -43.37 95.88 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.299 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.32 -39.59 91.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.37 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.07 93.07 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.42 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -41.93 98.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.34 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -43.93 98.08 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.241 179.89 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.98 -39.65 92.9 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.524 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.8 -44.18 97.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.286 179.84 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.0 tp . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.329 179.907 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.232 0.152 0 CA-C-O 120.868 0.366 . . . . 0.0 110.623 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.05 -46.37 89.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.563 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.41 -39.47 90.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.556 -179.879 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -62.91 -39.45 94.57 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.575 179.704 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 76.7 mtp85 -63.27 -39.51 94.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.513 179.786 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.76 -39.61 94.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.531 179.621 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.08 92.81 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.663 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.7 mm-40 -63.1 -39.6 95.19 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.578 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.69 -39.72 94.87 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.572 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.9 -44.18 97.48 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.6 -40.74 95.87 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.72 -179.822 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.9 mt -63.35 -39.52 94.77 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.455 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 . . . . . 0 CA--C 1.539 0.54 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.075 -179.804 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.591 HD22 ' N ' ' A' ' 12' ' ' LEU . 3.4 mm? . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.714 0.292 . . . . 0.0 110.465 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.13 -42.27 99.08 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.423 -0.353 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.07 -43.41 98.93 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.69 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.97 -39.7 95.48 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.387 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.58 -44.52 96.11 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.57 -39.79 92.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.532 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.02 92.89 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.547 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.48 -39.67 94.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.663 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -44.48 97.21 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.302 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 64.9 tttp -60.57 -43.88 96.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.32 -179.862 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.0 ttm180 -60.83 -44.02 97.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.463 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.613 179.89 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.0 t0 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.886 0.374 . . . . 0.0 110.531 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.2 -45.8 91.93 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.593 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.08 -39.76 91.14 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.372 -0.376 . . . . 0.0 110.558 -179.892 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.12 -39.39 94.54 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.513 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 77.7 ttt180 -60.56 -43.8 96.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.58 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.36 -42.44 98.7 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.32 -40.09 92.93 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.521 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.69 -42.09 98.46 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.127 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -62.45 -39.72 94.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.366 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.57 -43.89 96.8 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.289 179.848 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.45 90.8 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.64 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 62.5 tp -60.43 -46.18 90.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.285 -179.747 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.506 179.777 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.7 tp . . . . . 0 C--O 1.231 0.109 0 CA-C-O 120.749 0.309 . . . . 0.0 110.271 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -62.43 -40.42 96.49 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.53 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.1 t0 -60.57 -41.1 93.93 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.701 -179.763 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.0 mt -61.88 -39.93 93.64 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.59 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.51 -39.56 93.93 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.617 179.778 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.14 -43.31 99.07 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.552 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.87 92.36 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.702 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.44 -39.85 94.67 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.669 -179.857 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.8 mt -62.88 -39.58 94.91 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.396 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 37.6 mmtm -62.2 -39.68 93.55 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.315 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.93 -43.3 98.83 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.572 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.1 mt . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.588 -179.818 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 . . . . . 0 N--CA 1.457 -0.108 0 CA-C-O 120.872 0.368 . . . . 0.0 110.569 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.28 -46.55 89.46 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.52 -39.87 92.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.461 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.98 -44.65 97.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.264 179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 90.2 mtm180 -63.82 -39.28 93.86 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.618 179.688 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.11 -43.76 98.39 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.238 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.73 -40.18 94.19 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.728 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.2 mm-40 -63.15 -39.96 96.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.927 -179.72 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.0 ttp180 -61.04 -43.88 98.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.458 -0.337 . . . . 0.0 110.653 -179.781 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.23 -39.71 93.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.325 -0.398 . . . . 0.0 110.649 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.39 94.18 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.622 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.85 -39.77 95.42 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.482 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.617 -179.939 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.8 mt . . . . . 0 C--O 1.23 0.079 0 CA-C-O 120.82 0.343 . . . . 0.0 110.368 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.91 -42.34 98.97 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.365 179.923 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.52 -39.64 91.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.612 179.907 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.2 -44.63 96.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.9 -43.86 97.93 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.229 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.74 -39.61 92.17 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.551 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.95 92.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.645 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 78.1 mm-40 -62.83 -39.85 95.61 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.594 -179.864 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.3 mt -63.22 -39.51 94.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.455 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.76 -44.05 97.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.376 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.69 -44.08 96.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.427 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.417 -179.99 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 . . . . . 0 C--O 1.23 0.064 0 CA-C-O 120.655 0.264 . . . . 0.0 111.038 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.61 -39.57 94.71 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.353 -0.385 . . . . 0.0 110.493 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.71 92.03 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.584 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.65 -44.14 96.78 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.318 179.922 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' ARG . . . . . 0.613 ' NH2' ' NH1' ' A' ' 37' ' ' ARG . 71.2 ttp85 -60.59 -44.46 96.23 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.477 179.913 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.2 -41.73 98.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.229 179.778 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.16 -38.87 87.99 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.691 179.913 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.25 -41.42 93.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.657 -179.678 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' ARG . . . . . 0.613 ' NH1' ' NH2' ' A' ' 33' ' ' ARG . 99.4 mtt180 -61.9 -39.62 92.61 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.789 0.328 . . . . 0.0 110.643 -179.9 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.33 -39.53 93.37 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.396 -0.365 . . . . 0.0 110.334 179.771 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.09 -39.3 89.43 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.483 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 59.8 tp -60.73 -41.95 96.35 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.472 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.4 mm-40 . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.315 -0.402 . . . . 0.0 110.707 -179.619 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.492 2.384 0 N-CA-C 109.473 -1.451 . . . . 0.0 109.473 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 97.4 p -156.05 163.17 40.01 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.799 0.333 . . . . 0.0 110.606 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 62.81 29.79 16.67 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.808 179.859 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 75.97 18.06 79.7 Favored Glycine 0 CA--C 1.525 0.673 0 N-CA-C 111.188 -0.765 . . . . 0.0 111.188 179.652 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 60.5 tp -60.78 -44.44 96.79 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 120.737 0.303 . . . . 0.0 110.301 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 97.2 mt-30 -77.24 145.22 37.68 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.597 179.876 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 23.8 pm0 -65.62 -20.17 66.2 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.088 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 63.4 mttp -74.52 143.03 44.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.455 179.925 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 99.1 mt-10 -139.39 -171.12 3.05 Favored 'General case' 0 N--CA 1.467 0.401 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.536 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.6 mtm180 -63.0 -38.21 90.28 Favored 'General case' 0 C--O 1.232 0.154 0 CA-C-O 120.762 0.315 . . . . 0.0 110.943 -179.906 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 23.3 pt-20 -56.24 -18.97 11.97 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.712 -179.108 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 61.4 tp -60.75 -44.43 96.71 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.465 -0.334 . . . . 0.0 110.138 179.88 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.59 -39.5 94.54 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.455 179.731 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.54 -39.78 92.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.454 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.48 -44.43 97.11 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.31 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.35 -39.58 93.59 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.54 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.45 -39.79 92.11 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.513 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.12 93.01 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.571 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.74 -39.74 95.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.489 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.21 -44.38 97.38 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.181 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.518 ' NZ ' ' OE2' ' A' ' 25' ' ' GLU . 64.6 tttm -60.69 -44.05 97.0 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.299 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.88 -44.07 97.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.608 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 89.4 mt -62.81 -39.61 94.83 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.7 t30 -61.62 -40.11 93.68 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.777 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.518 ' OE2' ' NZ ' ' A' ' 21' ' ' LYS . 98.5 mt-10 -62.11 -38.93 90.78 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.926 -179.704 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 96.7 mt-10 56.58 38.5 29.65 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.366 -179.619 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 80.2 ttt180 -62.25 -43.16 99.46 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.76 -179.868 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.44 ' NE2' ' OD1' ' A' ' 29' ' ' ASP . 53.8 p-80 -62.87 -28.74 70.24 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.294 -0.412 . . . . 0.0 111.658 -179.163 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.44 ' OD1' ' NE2' ' A' ' 28' ' ' HIS . 98.1 m-20 -62.48 -39.61 94.02 Favored 'General case' 0 C--N 1.33 -0.259 0 C-N-CA 120.671 -0.412 . . . . 0.0 110.445 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -63.6 -39.61 94.81 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.646 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.09 -43.54 98.73 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.643 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -63.26 -39.79 95.6 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.598 179.642 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -61.14 -43.79 98.33 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.432 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.63 -42.4 98.83 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.144 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.23 -40.3 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.492 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.46 99.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.299 179.898 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 25.8 mmt85 -62.79 -39.49 94.41 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.326 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.03 -43.38 98.97 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.171 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.07 92.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.487 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.3 tp -61.28 -44.55 97.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.8 mm-40 -63.1 -39.58 95.12 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.44 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 40.1 t0 54.2 39.4 30.72 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.576 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.97 -43.59 98.57 Favored 'General case' 0 C--N 1.333 -0.14 0 CA-C-O 120.729 0.3 . . . . 0.0 110.399 -179.897 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.66 -39.73 94.81 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.376 -179.876 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 55.43 30.29 14.74 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.662 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 56.1 p30 -86.94 4.02 43.35 Favored 'General case' 0 C--O 1.231 0.129 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.638 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 27.5 mmtp -62.28 -39.68 93.75 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.394 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 72.2 tp60 -70.54 131.57 44.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.436 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -140.06 133.54 30.1 Favored 'General case' 0 N--CA 1.464 0.249 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.359 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 54.7 p-80 -156.24 161.26 40.27 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.631 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 76.3 mt 39.41 -137.93 0.09 Allowed 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.867 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.429 ' OD1' ' O ' ' A' ' 52' ' ' ASP . 57.0 t0 -151.41 33.94 0.57 Allowed 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.455 -0.339 . . . . 0.0 110.466 179.891 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.73 2.46 90.54 Favored Glycine 0 CA--C 1.525 0.705 0 N-CA-C 110.945 -0.862 . . . . 0.0 110.945 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.4 -40.03 92.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.752 0.311 . . . . 0.0 110.566 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.31 -44.54 97.03 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.247 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 85.3 mtp180 -70.52 144.05 51.46 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.601 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 52.2 p90 . . . . . 0 C--O 1.219 -0.524 0 CA-C-O 118.051 -0.976 . . . . 0.0 110.618 179.899 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.317 0 N-CA-C 109.522 -1.431 . . . . 0.0 109.522 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 40.7 t -63.88 138.97 58.71 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.84 0.352 . . . . 0.0 110.689 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 50.11 17.27 0.3 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.809 179.828 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.21 23.44 78.07 Favored Glycine 0 CA--C 1.527 0.804 0 N-CA-C 111.248 -0.741 . . . . 0.0 111.248 179.547 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 82.1 mt -63.17 -39.84 95.82 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.777 0.322 . . . . 0.0 110.541 179.785 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 24.2 tm0? -62.49 -39.9 94.94 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.317 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.4 tt0 -61.81 -40.28 94.69 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.23 179.924 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.37 -39.58 87.74 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.208 179.77 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.65 -37.35 83.71 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.979 -179.89 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 84.4 mtp180 -58.21 139.05 55.72 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 121.124 0.488 . . . . 0.0 110.944 -179.324 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -65.3 -36.63 84.67 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.558 -0.746 . . . . 0.0 111.164 179.736 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.647 ' N ' HD12 ' A' ' 12' ' ' LEU . 8.3 mp -60.02 -39.48 85.99 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.286 -0.415 . . . . 0.0 111.052 -178.834 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.34 -42.28 98.42 Favored 'General case' 0 C--N 1.328 -0.331 0 C-N-CA 120.663 -0.415 . . . . 0.0 110.056 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.45 -40.31 94.0 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.407 -0.361 . . . . 0.0 110.729 -179.851 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 93.3 mt -63.29 -39.55 94.89 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.947 0.403 . . . . 0.0 110.376 179.828 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.78 -43.49 97.99 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.359 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.36 -39.6 91.2 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.567 -179.879 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.51 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.698 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.84 -39.83 95.56 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.677 -179.829 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.5 mt -62.82 -39.24 93.7 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.501 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.42 -43.54 96.65 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.461 -179.867 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -60.51 -43.59 96.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.394 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.5 mp -65.55 -38.48 89.73 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.189 -0.459 . . . . 0.0 109.99 179.615 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.7 t30 -60.22 -39.51 86.89 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.702 -179.846 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 76.5 mm-40 -61.65 -38.46 87.81 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.732 -179.868 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -55.38 132.52 48.36 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 120.984 0.421 . . . . 0.0 110.599 -179.667 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 90.6 mtm180 -63.05 -38.71 92.29 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.214 -179.715 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 57.7 m170 -61.61 -39.52 91.55 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.449 -0.342 . . . . 0.0 110.576 -179.401 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.56 -43.08 97.64 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.371 -0.377 . . . . 0.0 110.627 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.15 -46.44 89.67 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.681 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.0 -42.91 99.34 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.546 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.6 -44.21 96.53 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.638 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 94.9 mtt-85 -63.39 -39.57 94.86 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.603 179.585 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.66 -42.6 99.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.177 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -39.47 90.55 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.565 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.31 -40.71 95.19 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.505 -179.788 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -61.69 -39.8 92.73 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.787 -179.762 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.19 -39.87 94.17 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.586 179.847 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.98 92.91 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.495 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.46 -43.99 97.9 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.388 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -72.92 164.82 26.07 Favored 'General case' 0 CA--C 1.537 0.453 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.373 -179.824 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 96.4 m-20 54.01 33.36 17.36 Favored 'General case' 0 C--N 1.342 0.26 0 O-C-N 122.122 -0.361 . . . . 0.0 110.781 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.423 ' O ' ' O ' ' A' ' 46' ' ' ASP . 65.0 tttp -61.63 -44.29 97.26 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-O 120.907 0.384 . . . . 0.0 110.307 179.681 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.2 tp -62.16 -43.36 99.01 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.668 -179.743 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.73 -40.54 92.75 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.284 -0.416 . . . . 0.0 110.913 -179.535 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.523 ' OD2' ' NE ' ' A' ' 56' ' ' ARG . 97.9 m-20 -94.17 130.5 40.35 Favored 'General case' 0 N--CA 1.465 0.283 0 CA-C-O 120.753 0.311 . . . . 0.0 110.53 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 25.9 pttm -169.85 10.03 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.899 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.619 ' N ' ' ND1' ' A' ' 50' ' ' HIS . 78.7 mt-30 -98.47 121.84 40.92 Favored 'General case' 0 N--CA 1.465 0.293 0 CA-C-O 120.951 0.405 . . . . 0.0 110.836 -179.685 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 98.9 mt-10 51.7 36.98 18.94 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.99 179.479 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' HIS . . . . . 0.619 ' ND1' ' N ' ' A' ' 48' ' ' GLN . 80.5 m80 -101.97 99.45 9.63 Favored 'General case' 0 N--CA 1.461 0.118 0 CA-C-O 120.62 0.248 . . . . 0.0 110.434 179.662 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.8 mt -64.68 -40.74 95.91 Favored 'General case' 0 C--N 1.329 -0.286 0 C-N-CA 120.751 -0.38 . . . . 0.0 110.282 179.559 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 59.3 p30 -153.73 11.39 0.43 Allowed 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.059 -0.518 . . . . 0.0 110.41 179.777 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.99 1.78 90.39 Favored Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.759 -0.936 . . . . 0.0 110.759 -179.753 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.83 -39.51 92.05 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 120.758 0.314 . . . . 0.0 110.761 -179.883 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.15 -39.41 92.51 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.517 -179.65 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.523 ' NE ' ' OD2' ' A' ' 46' ' ' ASP . 29.7 tpt180 -63.13 131.75 49.55 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 120.869 0.366 . . . . 0.0 110.237 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.3 t80 . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.936 -1.03 . . . . 0.0 110.557 179.964 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.299 0 N-CA-C 109.498 -1.441 . . . . 0.0 109.498 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 74.7 m -62.01 -40.27 95.08 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 120.812 0.339 . . . . 0.0 110.603 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.35 -39.9 92.28 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.642 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 58.88 -131.12 51.89 Favored Glycine 0 CA--C 1.524 0.645 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 85.6 mt -109.86 139.57 44.78 Favored 'General case' 0 N--CA 1.464 0.261 0 CA-C-O 120.835 0.35 . . . . 0.0 110.317 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.416 ' OE1' ' O ' ' A' ' 6' ' ' GLN . 5.1 pp0? -167.75 11.84 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.524 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.48 -39.63 94.96 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.648 179.756 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 98.5 mttt -76.26 139.61 41.21 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.554 179.835 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -125.7 -46.6 1.72 Allowed 'General case' 0 N--CA 1.467 0.384 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.256 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 71.8 ttp85 -60.79 -44.07 97.29 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.707 -179.61 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 60.4 mp0 -62.5 -39.7 94.33 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.654 -179.813 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 93.3 mt -62.89 -39.68 95.24 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.375 -0.375 . . . . 0.0 110.343 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.82 -39.6 94.61 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.568 179.59 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.21 -43.5 98.78 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.503 -179.868 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.9 -39.67 95.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.51 -44.38 96.07 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.357 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.01 -43.03 99.49 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.699 -179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.12 92.67 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.672 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.71 -39.54 94.32 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.592 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.28 -44.49 97.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.282 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.09 -43.07 99.44 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.219 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 80.1 ttt180 -60.61 -43.97 96.85 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.41 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt -62.75 -39.56 94.53 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.363 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 50.5 t30 -60.78 -42.2 97.05 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.528 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -71.49 143.26 50.07 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.504 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.432 ' O ' ' OD1' ' A' ' 29' ' ' ASP . 99.0 mt-10 -130.8 147.25 52.44 Favored 'General case' 0 N--CA 1.465 0.303 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.493 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.46 -17.03 62.39 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.66 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -62.32 -39.11 91.97 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.94 -179.517 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.527 ' OD1' ' N ' ' A' ' 30' ' ' HIS . 59.1 p30 -66.16 -19.09 65.73 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.489 -0.323 . . . . 0.0 110.736 -179.491 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.527 ' N ' ' OD1' ' A' ' 29' ' ' ASP . 64.1 t-80 -61.01 -43.92 98.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.818 0.342 . . . . 0.0 110.318 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.41 -38.69 88.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.448 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.2 -41.54 93.21 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.209 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 78.8 ttt180 -59.77 -43.03 94.55 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.398 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 95.7 mt-10 -62.86 -40.21 96.77 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.422 179.61 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.84 92.44 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.138 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLU . . . . . 0.473 ' OE2' ' NH1' ' A' ' 56' ' ' ARG . 88.5 tt0 -60.73 -45.13 95.45 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.431 -0.35 . . . . 0.0 110.899 -179.311 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -64.11 -39.67 94.55 Favored 'General case' 0 C--N 1.33 -0.269 0 C-N-CA 120.747 -0.381 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.4 mttm -62.47 -39.75 94.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.586 179.894 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.46 -40.72 95.52 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.541 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.6 mt -63.47 -39.19 93.8 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 179.896 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -74.8 166.85 22.94 Favored 'General case' 0 CA--C 1.538 0.516 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.38 -179.681 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 10.6 t70 60.54 18.04 7.93 Favored 'General case' 0 C--N 1.342 0.277 0 CA-C-O 120.781 0.324 . . . . 0.0 110.8 179.923 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.43 ' O ' ' O ' ' A' ' 46' ' ' ASP . 64.7 tttm -64.14 -43.82 94.05 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.723 179.519 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.8 mt -63.33 -39.5 94.71 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.913 -0.585 . . . . 0.0 111.348 -179.375 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.85 -40.53 93.25 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.362 -0.381 . . . . 0.0 110.886 -179.326 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.43 ' O ' ' O ' ' A' ' 43' ' ' LYS . 58.4 p30 -157.56 165.59 35.16 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.517 -0.311 . . . . 0.0 110.6 179.903 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 37.1 mtmm -80.45 145.11 32.1 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.298 -0.41 . . . . 0.0 110.465 179.867 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.572 ' NE2' ' OD2' ' A' ' 52' ' ' ASP . 63.7 tp60 -72.09 131.87 43.42 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.247 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -70.38 142.7 52.08 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.633 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 56.0 p-80 -69.79 -15.74 63.17 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.605 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.57 -39.77 95.24 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.298 179.85 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.572 ' OD2' ' NE2' ' A' ' 48' ' ' GLN . 98.4 m-20 -61.62 -39.65 92.04 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.536 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -61.22 -40.16 98.18 Favored Glycine 0 CA--C 1.525 0.686 0 N-CA-C 110.888 -0.885 . . . . 0.0 110.888 -179.92 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.28 93.57 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-O 120.758 0.313 . . . . 0.0 110.532 -179.89 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.92 -39.55 94.9 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.399 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.473 ' NH1' ' OE2' ' A' ' 36' ' ' GLU . 85.0 mtp180 -70.55 144.21 51.36 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.52 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 52.1 p90 . . . . . 0 C--O 1.219 -0.528 0 CA-C-O 117.987 -1.006 . . . . 0.0 110.621 179.96 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.336 0 N-CA-C 109.577 -1.409 . . . . 0.0 109.577 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 65.5 m -128.37 153.96 46.5 Favored 'General case' 0 N--CA 1.463 0.176 0 CA-C-O 120.846 0.355 . . . . 0.0 110.165 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -60.18 -38.2 82.52 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.097 179.922 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -178.0 -178.42 47.48 Favored Glycine 0 CA--C 1.525 0.696 0 N-CA-C 110.927 -0.869 . . . . 0.0 110.927 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 62.2 tp -101.99 122.88 44.92 Favored 'General case' 0 N--CA 1.466 0.34 0 CA-C-O 120.837 0.351 . . . . 0.0 110.112 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.2 tt0 -69.6 132.25 45.91 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.488 179.886 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.2 tt0 47.8 77.98 0.08 Allowed 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.468 -179.9 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.421 ' HG2' ' H ' ' A' ' 10' ' ' ARG . 63.1 tttp -63.58 143.52 57.76 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.222 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 71.4 mm-40 -61.0 -38.38 85.83 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.476 -179.213 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.421 ' H ' ' HG2' ' A' ' 8' ' ' LYS . 44.0 ttm180 -53.59 127.85 26.93 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.046 0.45 . . . . 0.0 110.562 -179.607 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.433 ' OE2' HD11 ' A' ' 15' ' ' LEU . 16.5 tm-20 -64.78 -39.68 94.0 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.728 -0.669 . . . . 0.0 111.57 -179.467 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt -61.28 -39.72 91.45 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.518 -0.31 . . . . 0.0 110.916 -179.016 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.422 ' OE2' ' OD2' ' A' ' 17' ' ' ASP . 16.2 tm-20 -61.66 -39.81 92.7 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.51 -0.313 . . . . 0.0 110.45 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -59.99 -42.11 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.538 -179.791 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.433 HD11 ' OE2' ' A' ' 11' ' ' GLU . 90.3 mt -62.43 -39.24 92.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.34 -0.391 . . . . 0.0 110.227 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 57.8 tptt -60.21 -43.77 95.68 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.284 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.422 ' OD2' ' OE2' ' A' ' 13' ' ' GLU . 98.6 m-20 -61.29 -39.61 91.1 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.501 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.17 92.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.501 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.79 -42.4 98.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.394 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.55 -39.49 93.78 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.31 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.64 -42.96 97.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.37 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.12 -39.99 94.41 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.673 -179.836 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.8 mp -70.31 -38.32 74.93 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.445 179.742 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.4 t30 -60.68 -42.93 98.1 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.441 -179.288 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 24.5 pt-20 -79.26 145.08 33.75 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-O 120.857 0.361 . . . . 0.0 110.943 -179.889 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.419 ' OE1' ' N ' ' A' ' 26' ' ' GLU . 58.8 mp0 -83.06 156.04 23.57 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.815 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 96.3 mtm-85 56.14 39.55 30.32 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.048 -0.523 . . . . 0.0 110.951 179.725 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.518 ' CE1' ' OD1' ' A' ' 29' ' ' ASP . 33.2 p80 -66.26 -17.95 65.05 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-O 120.76 0.314 . . . . 0.0 110.582 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.518 ' OD1' ' CE1' ' A' ' 28' ' ' HIS . 98.5 m-20 -61.4 -39.58 91.21 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.566 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.62 ' CD2' ' NH1' ' A' ' 33' ' ' ARG . 73.6 m80 -63.26 -40.01 96.21 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.456 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.89 -40.02 93.96 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.821 -179.869 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.3 ttpp -60.72 -45.78 92.92 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.702 -179.797 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ARG . . . . . 0.62 ' NH1' ' CD2' ' A' ' 30' ' ' HIS . 89.7 mtm180 -64.36 -39.26 93.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.632 179.567 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.54 -42.63 99.1 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.188 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.14 93.07 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.539 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 78.0 mm-40 -62.99 -39.66 95.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.508 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.65 -39.61 94.41 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.483 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.92 -43.56 98.42 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.27 -40.72 95.13 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.791 -179.879 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.5 mt -63.29 -39.58 94.97 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.38 179.864 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.66 -39.62 94.47 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.556 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.32 -43.6 98.6 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.673 -179.88 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.19 -40.03 96.35 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.739 179.848 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.6 mt -63.37 -39.49 94.67 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.499 179.886 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.16 -40.2 92.99 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.637 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.61 142.98 57.78 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.585 179.908 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.25 -39.81 94.09 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.64 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 30.0 mm100 -132.14 148.56 52.48 Favored 'General case' 0 N--CA 1.466 0.328 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.305 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -71.72 143.72 49.54 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.251 -0.432 . . . . 0.0 110.462 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' HIS . . . . . 0.413 ' CD2' ' O ' ' A' ' 51' ' ' LEU . 86.4 t60 -149.37 133.63 17.37 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.527 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.413 ' O ' ' CD2' ' A' ' 50' ' ' HIS . 84.7 mt -99.05 -167.99 1.56 Allowed 'General case' 0 N--CA 1.465 0.285 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.064 179.906 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 55.9 p30 -85.87 3.41 41.88 Favored 'General case' 0 C--O 1.231 0.127 0 CA-C-O 120.826 0.346 . . . . 0.0 110.551 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -178.22 -179.46 48.2 Favored Glycine 0 CA--C 1.528 0.85 0 N-CA-C 110.76 -0.936 . . . . 0.0 110.76 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -152.28 153.09 33.03 Favored 'General case' 0 N--CA 1.462 0.148 0 CA-C-O 120.873 0.368 . . . . 0.0 110.476 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.69 -39.68 94.75 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.408 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 85.2 mtp180 -70.59 144.2 51.28 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.524 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 . . . . . 0 C--O 1.221 -0.428 0 CA-C-O 117.985 -1.007 . . . . 0.0 110.594 -179.973 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.269 0 N-CA-C 109.533 -1.427 . . . . 0.0 109.533 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.424 ' O ' ' O ' ' A' ' 5' ' ' LEU . 74.4 m -62.01 -40.37 95.45 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 120.812 0.339 . . . . 0.0 110.498 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.46 -39.83 92.28 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.545 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.04 -40.18 98.14 Favored Glycine 0 CA--C 1.525 0.666 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.44 ' HG ' ' H ' ' A' ' 7' ' ' GLU . 61.4 tp -100.07 120.53 39.99 Favored 'General case' 0 N--CA 1.466 0.327 0 CA-C-O 120.899 0.38 . . . . 0.0 110.119 -179.867 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 98.6 mt-30 -89.7 -1.72 58.08 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.879 -179.77 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.44 ' H ' ' HG ' ' A' ' 5' ' ' LEU . 61.2 mp0 51.3 41.36 27.95 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.331 -179.764 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -61.41 -42.58 98.96 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.376 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 60.5 mp0 -61.82 -39.14 90.75 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.635 -179.663 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 94.4 mtm-85 56.21 41.39 29.39 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.578 -179.74 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 23.1 pt-20 -60.28 -21.15 61.59 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.427 -179.654 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.36 -44.1 97.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.163 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.47 -42.35 98.64 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.063 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.94 -43.43 98.66 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.475 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.32 -44.55 97.01 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.284 179.838 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.79 -43.9 97.53 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.263 179.909 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.04 -43.23 99.19 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.584 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.14 -40.11 92.59 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.517 179.903 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.77 -41.55 97.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.041 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.0 -43.74 98.45 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.416 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -61.83 -39.86 93.28 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.583 -179.885 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 82.8 mtp180 -62.97 -39.54 95.0 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.498 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.31 -44.4 97.27 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 50.9 t30 -61.13 -40.73 94.9 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.727 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 53.4 tp10 -61.4 -39.8 92.06 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.285 -179.75 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 96.3 mt-10 58.7 53.87 5.68 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.578 -179.799 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 83.7 mtp180 -61.76 -39.07 90.36 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.807 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 57.8 m170 -62.02 -39.61 92.88 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.662 -179.499 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 66.8 t0 -60.79 -43.12 98.51 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.516 -179.909 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.53 89.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.522 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.71 -39.62 92.15 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.558 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 20.2 mmmt -62.51 -39.55 93.88 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.369 179.824 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 29.6 tpt180 -60.36 -44.7 95.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.358 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.78 -39.48 94.36 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.493 179.652 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.18 93.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.637 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -62.0 -42.53 99.25 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.597 -179.886 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 77.4 mtp85 -62.74 -40.8 98.36 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.997 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -63.42 -39.45 94.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.403 -0.362 . . . . 0.0 110.636 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.21 -40.42 93.89 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.696 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.3 mt -63.11 -39.69 95.44 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.529 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.25 -39.63 91.05 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.156 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -60.06 -37.41 79.78 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 116.075 -0.512 . . . . 0.0 110.762 -179.654 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -58.88 -45.5 90.04 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.438 -0.347 . . . . 0.0 110.733 -179.438 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.501 ' N ' HD12 ' A' ' 44' ' ' LEU . 7.7 mp -63.29 -39.98 96.08 Favored 'General case' 0 C--N 1.331 -0.219 0 C-N-CA 120.636 -0.426 . . . . 0.0 110.258 179.707 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.39 -40.23 93.61 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.667 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.8 t0 52.93 45.79 28.08 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.509 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 27.9 tptp -60.6 -43.98 96.8 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.245 -179.922 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 72.3 tp60 -68.56 132.4 46.88 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.521 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -71.27 143.6 50.3 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.547 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 32.7 t-80 -153.93 139.38 17.71 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.332 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.1 mt -63.63 -39.79 95.26 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.86 -179.765 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 51.2 t0 53.73 39.29 30.07 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.528 -179.875 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -73.04 -11.26 78.89 Favored Glycine 0 CA--C 1.526 0.739 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 -179.907 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -60.74 -40.08 91.09 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 120.715 0.293 . . . . 0.0 110.756 -179.711 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.8 mt -62.86 -39.69 95.18 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.347 -0.388 . . . . 0.0 110.432 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -70.32 143.94 51.85 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.511 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 52.2 p90 . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 117.946 -1.026 . . . . 0.0 110.538 179.986 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.282 0 N-CA-C 109.598 -1.401 . . . . 0.0 109.598 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.8 t -60.97 -43.88 98.16 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-O 120.866 0.365 . . . . 0.0 110.609 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.11 92.65 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.627 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -71.09 156.72 53.29 Favored Glycine 0 CA--C 1.525 0.705 0 N-CA-C 110.881 -0.888 . . . . 0.0 110.881 -179.901 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.9 mt -63.78 -39.56 94.54 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.746 0.308 . . . . 0.0 110.444 179.723 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 28.6 mm100 48.25 43.15 18.7 Favored 'General case' 0 N--CA 1.446 -0.632 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.667 179.564 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -63.76 132.5 51.16 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.488 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -128.98 147.75 50.89 Favored 'General case' 0 N--CA 1.466 0.368 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.416 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.71 -39.48 94.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.688 179.62 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.6 mtm180 -62.53 -39.64 94.25 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.582 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.76 -42.1 98.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.425 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.83 -39.71 95.15 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.433 -179.932 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.51 -39.72 95.18 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.616 179.724 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.58 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.31 -44.1 97.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.363 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.9 mmtt -61.85 -39.82 93.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.45 -179.875 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.63 -39.95 93.11 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.486 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.67 -39.75 92.51 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.677 179.861 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.56 -42.09 98.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.468 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.01 -44.94 96.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.269 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.61 -39.61 94.32 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.55 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.2 ttt85 -60.78 -43.96 97.41 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.464 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt -63.03 -39.19 94.0 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.445 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 99.1 m-20 -61.51 -38.78 88.62 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.627 -179.701 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 97.8 mt-10 57.28 51.47 10.06 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.34 -0.391 . . . . 0.0 110.806 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 99.8 mt-10 -65.99 144.8 56.52 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.393 -0.367 . . . . 0.0 110.496 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.8 ttm180 -60.34 -42.27 95.35 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.646 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 95.1 m-70 -62.39 -39.4 93.1 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.649 -179.789 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.19 -40.21 93.1 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.317 -0.401 . . . . 0.0 110.753 -179.8 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 89.6 m-70 -64.22 -39.39 93.88 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.565 179.779 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.48 -39.53 91.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.6 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -62.98 -39.67 95.41 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.52 179.665 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -63.34 -39.57 94.92 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.407 179.747 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.38 98.94 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.338 -179.873 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.17 93.2 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.85 -39.68 95.13 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.576 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.78 -44.23 97.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.389 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -62.42 -39.69 94.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.474 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.26 -40.22 93.29 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.534 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.35 -44.58 96.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.225 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.2 mm-40 -63.0 -39.1 93.72 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.46 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 48.9 t0 57.86 45.08 19.04 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.865 179.863 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 35.9 mtmm -62.05 -38.92 90.59 Favored 'General case' 0 C--O 1.232 0.158 0 CA-C-O 120.783 0.325 . . . . 0.0 110.675 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 90.7 mt -61.92 -39.58 92.5 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.643 -179.603 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 56.27 29.91 15.76 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.393 -0.367 . . . . 0.0 110.587 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.52 -39.74 92.1 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.873 0.368 . . . . 0.0 110.564 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.1 mttp -71.66 144.31 49.44 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.579 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 25.5 pt20 -153.84 158.84 41.43 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.276 -0.42 . . . . 0.0 110.627 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 78.0 mm-40 53.97 40.75 31.93 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.561 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' HIS . . . . . 0.617 ' ND1' ' N ' ' A' ' 53' ' ' GLY . 32.6 p80 -71.1 148.64 47.27 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.661 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.606 HD22 ' N ' ' A' ' 51' ' ' LEU . 3.4 mm? -64.83 -41.44 95.74 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.449 179.789 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 57.9 p30 -150.71 7.2 0.55 Allowed 'General case' 0 N--CA 1.462 0.169 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.7 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.617 ' N ' ' ND1' ' A' ' 50' ' ' HIS . . . 85.32 172.23 48.86 Favored Glycine 0 CA--C 1.529 0.942 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -62.1 -40.19 95.01 Favored 'General case' 0 C--N 1.332 -0.153 0 CA-C-O 120.691 0.282 . . . . 0.0 110.772 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 73.5 mt 46.78 -120.49 1.06 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.32 -179.678 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 91.5 mtm180 -71.08 144.37 50.36 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 120.804 0.335 . . . . 0.0 110.522 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.8 t80 . . . . . 0 C--O 1.22 -0.454 0 CA-C-O 117.966 -1.016 . . . . 0.0 110.403 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.336 0 N-CA-C 109.495 -1.442 . . . . 0.0 109.495 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.9 t -151.33 150.11 30.13 Favored 'General case' 0 C--N 1.331 -0.232 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -59.87 -37.78 80.29 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.032 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.26 -171.18 54.13 Favored Glycine 0 CA--C 1.524 0.643 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.6 -39.59 94.77 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-O 120.849 0.356 . . . . 0.0 110.362 179.726 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.0 tt0 46.17 71.99 0.26 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.459 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -141.55 124.52 16.23 Favored 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.479 -179.91 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.3 mtmt 49.46 44.96 24.15 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.955 179.826 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.3 mt-10 -63.74 -39.21 93.73 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.409 -0.359 . . . . 0.0 110.946 179.649 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 37.0 ptt-85 -61.95 -29.08 70.0 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.316 -0.402 . . . . 0.0 111.151 -179.393 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 74.3 mm-40 -64.68 -39.58 93.91 Favored 'General case' 0 C--N 1.328 -0.338 0 C-N-CA 120.788 -0.365 . . . . 0.0 110.413 179.596 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.99 -39.45 94.76 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.35 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.47 -42.64 99.09 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.352 -179.888 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.17 -43.64 98.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.488 179.841 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 61.1 tp -61.6 -44.52 96.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.244 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.8 -44.02 97.38 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.37 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.62 -39.61 91.9 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.57 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.94 92.42 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.595 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.49 99.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.36 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.84 -39.68 95.1 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.375 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.12 -43.13 99.35 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.182 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.41 ' O ' ' O ' ' A' ' 25' ' ' GLU . 80.1 ttt180 -60.79 -43.72 97.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.416 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.52 -39.93 95.15 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.376 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.6 t30 -61.43 -41.28 96.93 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.412 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.41 ' O ' ' O ' ' A' ' 22' ' ' ARG . 88.5 tt0 -141.34 133.74 28.22 Favored 'General case' 0 N--CA 1.463 0.218 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.175 179.922 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.436 ' HG2' ' H ' ' A' ' 28' ' ' HIS . 88.4 tt0 -88.0 120.47 29.37 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.408 -179.915 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 91.2 mtm180 -81.99 -11.16 58.99 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.836 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.436 ' H ' ' HG2' ' A' ' 26' ' ' GLU . 99.3 m-70 -80.95 -11.45 59.57 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.529 -179.84 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.6 m-20 -61.68 -39.72 92.43 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.414 179.866 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.49 -39.78 95.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.478 179.864 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.71 -39.53 91.81 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.563 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.7 -43.67 97.51 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.271 -179.874 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -63.27 -39.55 94.91 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.478 179.826 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.95 -42.72 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.344 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.54 -38.91 89.17 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.548 179.661 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 52.8 tp10 -60.74 -42.67 97.82 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.659 -179.478 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.9 mtm-85 -62.34 -40.13 95.39 Favored 'General case' 0 C--N 1.33 -0.279 0 C-N-CA 120.565 -0.454 . . . . 0.0 110.588 -179.65 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -63.01 -39.4 94.65 Favored 'General case' 0 C--N 1.329 -0.323 0 C-N-CA 120.849 -0.341 . . . . 0.0 110.571 179.637 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.13 92.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.643 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.4 mt -62.84 -39.75 95.34 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.348 -0.387 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.95 -42.31 98.97 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.015 179.926 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.47 -39.55 91.31 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.546 -179.873 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 58.0 tptt -60.23 -44.86 94.84 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.23 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 59.8 tp -62.53 -42.62 99.64 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.405 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -84.58 22.81 1.23 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.05 -0.523 . . . . 0.0 111.292 -179.435 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.7 p-10 -79.67 0.86 28.58 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 120.805 0.336 . . . . 0.0 110.657 -179.885 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -70.86 144.23 50.77 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.543 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 19.4 pm0 -64.18 -22.94 67.13 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.085 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 55.23 40.15 31.56 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.806 179.916 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 63.9 t-80 49.89 86.06 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.403 -0.362 . . . . 0.0 111.15 179.398 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 91.8 mt -84.86 -168.6 2.27 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.013 179.567 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 57.1 p-10 -89.14 6.53 39.56 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-O 120.692 0.282 . . . . 0.0 110.695 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 82.43 3.13 90.65 Favored Glycine 0 CA--C 1.526 0.738 0 N-CA-C 111.116 -0.794 . . . . 0.0 111.116 179.767 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.84 142.73 58.3 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-O 120.808 0.337 . . . . 0.0 110.51 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.8 mt -62.76 -39.66 94.85 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.443 -179.91 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 29.7 tpt180 -70.7 130.77 42.63 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.337 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.2 t80 . . . . . 0 C--O 1.22 -0.462 0 CA-C-O 118.027 -0.987 . . . . 0.0 110.41 -179.984 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.267 0 N-CA-C 109.536 -1.426 . . . . 0.0 109.536 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 65.4 m -128.0 153.44 46.74 Favored 'General case' 0 N--CA 1.462 0.149 0 CA-C-O 120.822 0.344 . . . . 0.0 110.121 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -60.16 -38.15 82.32 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.225 179.898 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.01 2.41 90.56 Favored Glycine 0 CA--C 1.526 0.732 0 N-CA-C 110.849 -0.901 . . . . 0.0 110.849 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.71 -39.31 93.99 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-O 120.722 0.296 . . . . 0.0 110.382 179.742 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.3 mm-40 -63.72 -39.88 95.4 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.556 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 53.2 tp10 -64.89 129.1 38.5 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.084 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 33.4 mmtp -96.98 -11.95 23.94 Favored 'General case' 0 N--CA 1.466 0.359 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.412 179.816 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -64.32 -40.52 96.07 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.39 -0.368 . . . . 0.0 110.618 179.848 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 82.9 mtp180 50.53 16.52 0.3 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.045 179.784 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 95.6 mt-10 -65.52 -39.25 91.59 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.481 -0.327 . . . . 0.0 110.814 179.591 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.5 mt -62.51 -39.84 94.83 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.518 -179.707 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.59 -39.71 95.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.345 -0.389 . . . . 0.0 110.577 179.766 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.61 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.738 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.74 -39.88 95.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.675 -179.703 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.4 -39.78 94.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.664 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.2 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.545 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -39.78 91.77 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.679 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.26 -42.48 98.7 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.598 -179.781 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.6 mp -66.12 -39.45 89.92 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.276 -0.42 . . . . 0.0 109.963 179.65 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.451 ' O ' ' OD1' ' A' ' 24' ' ' ASN . 21.3 ttmm -60.79 -43.97 97.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.127 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.431 ' O ' ' O ' ' A' ' 25' ' ' GLU . 60.6 ttp180 -62.8 -39.13 93.33 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.861 179.896 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 58.9 tp -59.85 -41.06 90.61 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.886 -0.597 . . . . 0.0 112.006 -178.68 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ASN . . . . . 0.451 ' OD1' ' O ' ' A' ' 21' ' ' LYS . 50.5 p30 -58.55 -15.98 13.63 Favored 'General case' 0 C--N 1.33 -0.257 0 C-N-CA 120.596 -0.442 . . . . 0.0 111.163 -178.595 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.444 ' N ' ' OD1' ' A' ' 24' ' ' ASN . 24.6 pt-20 -139.27 -177.98 5.16 Favored 'General case' 0 N--CA 1.467 0.404 0 CA-C-N 116.65 -0.25 . . . . 0.0 110.353 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 12.7 mm-40 49.99 31.08 4.48 Favored 'General case' 0 CA--C 1.529 0.169 0 C-N-CA 120.815 -0.354 . . . . 0.0 110.114 -179.911 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 17.8 ptm180 -64.84 -23.62 67.29 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.859 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 94.9 m-70 -63.4 -39.94 95.87 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.688 -179.876 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.7 -39.85 92.94 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.676 -179.882 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 53.7 m170 -63.85 -39.52 94.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.625 -179.878 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.1 -43.33 99.04 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.72 -179.876 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.11 -39.53 94.96 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.679 179.841 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 59.8 ttt85 -60.83 -43.3 98.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.54 -179.888 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.38 -42.22 98.36 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.241 -179.897 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.18 -39.59 90.72 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.585 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.2 -38.82 90.59 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.768 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -59.74 -43.62 94.17 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.58 -179.611 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.96 -39.43 92.1 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.478 -0.328 . . . . 0.0 110.771 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.1 -40.73 94.86 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.392 -0.367 . . . . 0.0 110.614 -179.872 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 8.9 mp -69.27 -39.09 78.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.28 -0.418 . . . . 0.0 109.953 179.583 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.77 -42.02 98.45 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.36 -39.59 91.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.57 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.87 -44.13 97.47 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.305 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.6 mt -62.93 -39.72 95.44 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.554 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.42 94.11 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.603 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 34.2 t0 -160.91 159.73 30.04 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.319 -0.4 . . . . 0.0 110.579 179.924 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 57.6 tptt -137.65 129.57 28.78 Favored 'General case' 0 N--CA 1.465 0.314 0 CA-C-N 116.243 -0.435 . . . . 0.0 109.95 179.899 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 30.0 mm100 -131.9 147.45 52.47 Favored 'General case' 0 N--CA 1.466 0.342 0 CA-C-N 116.295 -0.411 . . . . 0.0 110.484 -179.885 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.3 mt-10 -87.86 -5.53 58.54 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.353 179.733 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.12 -47.65 85.02 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.021 -0.536 . . . . 0.0 111.043 -179.652 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.5 tp -149.39 -36.52 0.17 Allowed 'General case' 0 N--CA 1.464 0.229 0 CA-C-O 120.733 0.302 . . . . 0.0 110.724 -179.651 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.07 -39.59 90.45 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.471 -0.331 . . . . 0.0 110.657 -179.748 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -81.02 177.67 54.3 Favored Glycine 0 CA--C 1.528 0.869 0 N-CA-C 110.647 -0.981 . . . . 0.0 110.647 179.867 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 55.27 37.23 28.59 Favored 'General case' 0 C--N 1.334 -0.093 0 CA-C-O 120.781 0.324 . . . . 0.0 110.556 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.36 -44.6 96.9 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.306 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 79.1 ttt-85 -66.98 131.79 46.6 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.491 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 . . . . . 0 C--O 1.22 -0.479 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.503 -179.942 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.298 0 N-CA-C 109.576 -1.409 . . . . 0.0 109.576 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 97.3 p -155.4 163.59 39.87 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 120.761 0.315 . . . . 0.0 110.35 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.412 ' HB3' HH22 ' A' ' 10' ' ' ARG . . . -60.8 -39.05 87.45 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.343 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.05 -161.06 41.3 Favored Glycine 0 CA--C 1.528 0.869 0 CA-C-N 116.167 -0.47 . . . . 0.0 112.008 179.398 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.624 ' N ' HD12 ' A' ' 5' ' ' LEU . 8.1 mp -61.89 -36.17 80.49 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.419 -0.39 . . . . 0.0 111.166 -179.4 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 75.9 mt-30 -59.94 -38.69 83.15 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.682 -179.493 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 98.9 mt-10 56.11 36.62 27.72 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 120.914 0.388 . . . . 0.0 110.523 179.87 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 64.8 tttm -62.24 -41.73 98.69 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.865 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.37 -40.07 95.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.38 -0.373 . . . . 0.0 111.303 -179.364 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.412 HH22 ' HB3' ' A' ' 3' ' ' ALA . 83.7 mtt85 -62.98 -39.29 94.26 Favored 'General case' 0 C--N 1.328 -0.335 0 C-N-CA 120.862 -0.335 . . . . 0.0 110.634 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.16 -39.89 95.97 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.334 -0.393 . . . . 0.0 110.645 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 92.7 mt -63.08 -39.56 95.08 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.445 179.845 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.52 -39.48 94.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.644 179.763 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.34 -39.84 92.03 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.592 -179.9 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -63.05 -39.64 95.34 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.367 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.89 -43.62 98.23 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.275 -179.891 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.9 t0 -60.88 -43.23 98.72 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.603 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.03 92.6 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.708 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.59 -39.84 94.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.266 -0.424 . . . . 0.0 110.739 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.4 mt -63.05 -39.6 95.2 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.36 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.37 -39.56 93.56 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.581 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 tpt180 -60.68 -44.6 96.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.329 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt -62.73 -39.62 94.67 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.324 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -61.16 -40.96 95.85 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.503 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -62.71 132.52 52.57 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.451 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 59.8 mp0 -72.2 144.76 48.39 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.531 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 90.5 mtm180 -62.69 -39.51 94.2 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.498 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -63.32 -39.73 95.38 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.469 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.5 -39.68 91.86 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.526 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.524 ' NE2' ' OE2' ' A' ' 34' ' ' GLU . 86.6 t60 -60.29 -46.49 89.67 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.574 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.53 91.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.626 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.71 -43.85 97.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.605 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.52 -43.97 96.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.517 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' GLU . . . . . 0.524 ' OE2' ' NE2' ' A' ' 30' ' ' HIS . 97.1 mt-10 -63.59 -39.51 94.58 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.611 179.674 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.583 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.21 98.67 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.467 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -62.66 -39.54 94.22 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.35 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.6 tttm -60.85 -43.89 97.74 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.409 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.62 95.0 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.4 mt -63.1 -39.56 95.07 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.437 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.48 -39.6 93.98 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.563 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.46 -39.6 91.48 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.276 -0.42 . . . . 0.0 110.575 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.86 -43.98 97.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.186 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.75 -39.33 93.81 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.277 179.818 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.05 -39.43 89.78 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.565 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -60.86 143.66 54.36 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.673 -179.834 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -62.01 -39.32 91.85 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.811 -179.754 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 97.7 mt-30 -69.8 143.12 53.03 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.339 -0.391 . . . . 0.0 110.641 -179.876 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 -133.38 149.8 51.83 Favored 'General case' 0 N--CA 1.465 0.293 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.503 -179.881 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' HIS . . . . . 0.617 ' CD2' ' H ' ' A' ' 50' ' ' HIS . 0.2 OUTLIER -71.79 162.49 29.37 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-O 121.059 0.457 . . . . 0.0 110.816 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.6 mt -64.7 -37.22 86.83 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.746 -0.661 . . . . 0.0 111.309 -179.865 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.451 ' OD1' ' CG ' ' A' ' 50' ' ' HIS . 55.2 p30 -74.78 0.72 14.47 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.51 -0.314 . . . . 0.0 111.318 -178.788 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -60.96 -40.24 98.14 Favored Glycine 0 CA--C 1.525 0.717 0 N-CA-C 110.83 -0.908 . . . . 0.0 110.83 179.746 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.93 92.29 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.71 0.291 . . . . 0.0 110.791 -179.895 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.59 -39.98 95.43 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.486 -179.838 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -71.71 144.6 49.24 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.534 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.8 t80 . . . . . 0 C--O 1.221 -0.445 0 CA-C-O 117.971 -1.014 . . . . 0.0 110.49 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.489 2.232 0 N-CA-C 109.46 -1.456 . . . . 0.0 109.46 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 99.2 p -63.67 -23.3 67.32 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.851 0.358 . . . . 0.0 110.539 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.38 -39.86 92.22 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.559 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.08 2.16 90.5 Favored Glycine 0 CA--C 1.525 0.688 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 93.2 mt -89.64 -6.51 56.12 Favored 'General case' 0 N--CA 1.464 0.23 0 CA-C-O 120.826 0.346 . . . . 0.0 110.296 179.791 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 72.3 tp60 -62.29 -40.38 96.06 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.458 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 59.9 mp0 -71.21 143.69 50.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.431 -179.922 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -71.85 -22.6 61.51 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.9 179.842 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.5 mm-40 58.63 43.82 18.42 Favored 'General case' 0 CA--C 1.53 0.188 0 CA-C-N 116.473 -0.331 . . . . 0.0 110.636 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 95.8 mtm-85 -61.7 -39.29 90.95 Favored 'General case' 0 C--N 1.333 -0.115 0 CA-C-O 120.696 0.284 . . . . 0.0 111.138 -179.521 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.8 tp10 -60.33 -45.73 92.4 Favored 'General case' 0 C--N 1.331 -0.228 0 C-N-CA 120.852 -0.339 . . . . 0.0 110.744 -179.109 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.0 mt -64.53 -39.5 93.89 Favored 'General case' 0 C--N 1.331 -0.236 0 C-N-CA 120.721 -0.392 . . . . 0.0 110.413 179.604 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.81 -39.3 93.91 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.498 179.604 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.66 -43.21 97.89 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.626 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -62.56 -39.93 95.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.428 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.66 -39.57 94.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.548 179.83 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.11 99.39 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.619 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.97 92.55 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.57 -39.98 95.39 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.615 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.7 mt -63.09 -39.54 95.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.343 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 21.7 tptm -60.45 -44.55 95.72 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.521 ' NH2' ' OE2' ' A' ' 26' ' ' GLU . 79.0 ttt-85 -60.75 -43.64 97.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.269 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.3 -43.83 98.22 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.275 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -60.9 -40.91 94.9 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.68 -179.865 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.69 -39.35 93.7 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.654 179.867 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.521 ' OE2' ' NH2' ' A' ' 22' ' ' ARG . 98.6 mt-10 -62.43 -39.4 93.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.583 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 71.0 mtp85 56.33 30.37 16.71 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.522 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 56.9 t-80 -61.14 -45.61 93.95 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.942 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.28 -39.75 91.57 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.893 -179.506 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 57.8 m170 -63.21 -39.72 95.42 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-O 120.841 0.353 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.3 99.09 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.537 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.72 -44.29 96.8 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.603 179.927 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.89 -43.8 97.99 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -62.07 -41.46 98.18 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.481 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.89 92.13 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.607 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.54 -42.47 98.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.42 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.78 -43.99 97.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -60.86 -43.89 97.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.271 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.23 -39.85 91.84 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.621 179.919 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.08 -44.6 97.12 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.325 -179.921 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.3 mm-40 -62.94 -39.85 95.85 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.474 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.611 ' C ' ' H ' ' A' ' 44' ' ' LEU . 33.8 t0 -89.63 -164.09 1.1 Allowed 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.328 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.503 ' H ' ' CG ' ' A' ' 42' ' ' ASP . 64.4 mttp 61.41 -15.15 0.04 OUTLIER 'General case' 0 CA--C 1.53 0.184 0 CA-C-N 116.575 -0.284 . . . . 0.0 111.223 -179.405 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.611 ' H ' ' C ' ' A' ' 42' ' ' ASP . 96.6 mt -65.85 -38.69 89.53 Favored 'General case' 0 C--N 1.331 -0.208 0 N-CA-C 109.654 -0.498 . . . . 0.0 109.654 179.054 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.96 -39.74 90.7 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.647 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 67.1 t0 -85.08 106.43 16.55 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.558 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -63.1 131.94 50.22 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.085 -0.507 . . . . 0.0 110.515 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.42 ' HG3' ' H ' ' A' ' 50' ' ' HIS . 72.3 tp60 -146.5 138.04 24.56 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.213 179.936 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.448 ' OE2' ' CE2' ' A' ' 57' ' ' TYR . 98.6 mt-10 -62.04 -39.93 94.02 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.657 -179.695 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' HIS . . . . . 0.42 ' H ' ' HG3' ' A' ' 48' ' ' GLN . 86.6 t60 -60.07 -47.49 85.67 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.78 -179.761 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 87.2 mt -64.02 -39.79 94.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.383 -0.371 . . . . 0.0 110.464 179.76 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.27 -43.57 98.66 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.54 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.89 1.17 90.18 Favored Glycine 0 CA--C 1.525 0.666 0 N-CA-C 110.937 -0.865 . . . . 0.0 110.937 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -66.69 141.58 57.72 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.733 0.301 . . . . 0.0 110.488 179.924 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 74.8 mt -106.61 -174.61 2.58 Favored 'General case' 0 N--CA 1.468 0.449 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.034 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 88.2 mmt-85 53.14 38.3 27.14 Favored 'General case' 0 C--O 1.231 0.092 0 C-N-CA 120.85 -0.34 . . . . 0.0 110.249 179.832 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' TYR . . . . . 0.448 ' CE2' ' OE2' ' A' ' 49' ' ' GLU . 91.2 t80 . . . . . 0 C--O 1.221 -0.412 0 CA-C-O 117.934 -1.031 . . . . 0.0 110.507 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.315 0 N-CA-C 109.513 -1.435 . . . . 0.0 109.513 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 98.6 p -63.55 -23.33 67.34 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 120.763 0.316 . . . . 0.0 110.639 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.37 -40.22 93.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.512 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.82 2.25 90.48 Favored Glycine 0 CA--C 1.525 0.672 0 N-CA-C 111.079 -0.808 . . . . 0.0 111.079 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.407 ' N ' HD12 ' A' ' 5' ' ' LEU . 11.2 mp 54.54 44.93 27.98 Favored 'General case' 0 CA--C 1.53 0.177 0 CA-C-O 121.261 0.553 . . . . 0.0 109.844 -179.887 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.4 mt-30 -64.09 -39.45 94.08 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.596 179.773 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 55.52 50.93 13.6 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.842 179.781 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.415 ' O ' ' O ' ' A' ' 9' ' ' GLU . 59.5 mtpt -62.26 -40.09 95.06 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.962 0.41 . . . . 0.0 110.166 179.592 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.415 ' O ' ' O ' ' A' ' 8' ' ' LYS . 98.8 mt-10 39.08 -162.21 0.0 OUTLIER 'General case' 0 CA--C 1.536 0.405 0 CA-C-N 115.977 -0.556 . . . . 0.0 111.155 179.687 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -72.57 -0.38 12.69 Favored 'General case' 0 C--O 1.231 0.107 0 CA-C-N 116.556 -0.293 . . . . 0.0 111.024 -179.892 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -60.97 -39.06 88.14 Favored 'General case' 0 C--N 1.328 -0.335 0 C-N-CA 120.942 -0.303 . . . . 0.0 110.717 -179.619 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 61.5 tp -60.51 -44.28 96.18 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.861 0.362 . . . . 0.0 110.112 179.768 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.65 -41.98 98.26 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.474 -179.884 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.46 -40.02 92.96 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.676 -179.842 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 89.8 mt -63.31 -39.54 94.85 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.312 179.912 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.65 -44.31 96.56 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.646 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 66.9 t0 -60.09 -38.93 84.4 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.733 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -59.86 -37.72 80.1 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.21 -179.41 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -59.37 -44.72 92.68 Favored 'General case' 0 C--N 1.329 -0.306 0 C-N-CA 120.84 -0.344 . . . . 0.0 110.772 -179.281 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.521 ' CD2' ' N ' ' A' ' 20' ' ' LEU . 2.8 mm? -63.57 -39.52 94.6 Favored 'General case' 0 C--N 1.33 -0.265 0 C-N-CA 120.746 -0.382 . . . . 0.0 110.305 179.413 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 mmmm -61.79 -40.19 94.34 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.482 179.9 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.6 ttp180 -61.49 -43.62 98.54 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.686 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.2 mt -63.5 -39.13 93.62 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.219 -179.415 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 28.7 m120 -61.2 -39.97 92.2 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.495 -0.321 . . . . 0.0 111.126 -179.273 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 96.4 mt-10 54.97 -120.29 1.6 Allowed 'General case' 0 C--N 1.327 -0.413 0 CA-C-O 120.864 0.364 . . . . 0.0 110.745 179.861 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 -65.77 -26.24 67.62 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.184 -179.694 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -58.7 -43.41 90.02 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.431 -0.35 . . . . 0.0 110.867 -179.11 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 54.9 t-80 -60.12 -46.03 91.01 Favored 'General case' 0 C--N 1.327 -0.375 0 C-N-CA 120.768 -0.373 . . . . 0.0 110.562 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -60.97 -43.31 98.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.506 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.38 90.1 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.604 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.46 -39.38 90.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.545 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.68 -43.84 97.24 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.23 -179.911 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 32.2 mmt180 -63.23 -39.58 95.01 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.366 179.709 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.68 -42.39 98.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.444 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.37 -39.96 92.56 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.576 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.69 -42.29 98.73 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.396 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.2 mtt-85 -62.66 -39.59 94.38 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.563 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.06 -43.4 98.94 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.157 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.94 92.31 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.609 -179.925 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.15 -44.69 96.93 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.64 -39.65 94.52 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.64 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.423 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 67.6 t0 -61.21 -43.22 99.23 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.593 -179.944 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 21.2 ttmm -60.87 -43.47 98.36 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.336 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.76 -39.69 94.93 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.491 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.43 -40.22 93.64 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.671 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.423 ' OD1' ' O ' ' A' ' 42' ' ' ASP . 8.7 m-20 -62.17 -39.21 91.9 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.739 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 27.7 mmtp -61.68 -39.5 91.63 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.647 -179.647 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 86.8 mt-30 57.13 10.54 0.85 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.067 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 96.8 mt-10 -65.32 -39.46 92.49 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.459 -0.337 . . . . 0.0 111.004 179.712 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 53.6 p-80 -63.08 -28.24 69.95 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.383 -0.371 . . . . 0.0 111.214 -179.479 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 84.2 mt -64.92 -39.33 93.34 Favored 'General case' 0 C--N 1.33 -0.273 0 C-N-CA 120.809 -0.356 . . . . 0.0 110.396 179.585 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.507 ' CG ' ' H ' ' A' ' 53' ' ' GLY . 35.1 t0 52.02 -157.72 0.13 Allowed 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.348 179.898 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.507 ' H ' ' CG ' ' A' ' 52' ' ' ASP . . . 82.06 2.1 90.48 Favored Glycine 0 CA--C 1.525 0.676 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -64.56 141.63 58.71 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.777 0.323 . . . . 0.0 110.534 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.8 mt -63.2 -39.74 95.49 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.634 -179.872 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 56.7 ttp180 -60.74 -44.54 96.55 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.317 -0.401 . . . . 0.0 110.743 -179.836 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 79.8 m-85 . . . . . 0 C--O 1.22 -0.48 0 CA-C-O 118.02 -0.99 . . . . 0.0 110.509 179.642 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.278 0 N-CA-C 109.549 -1.42 . . . . 0.0 109.549 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.0 t -61.14 -43.79 98.34 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-O 120.767 0.318 . . . . 0.0 110.541 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.409 ' HB1' HD23 ' A' ' 5' ' ' LEU . . . -61.33 -39.93 92.37 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.394 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.18 1.0 90.26 Favored Glycine 0 CA--C 1.527 0.807 0 N-CA-C 111.136 -0.786 . . . . 0.0 111.136 179.852 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.455 ' N ' ' CD2' ' A' ' 5' ' ' LEU . 3.7 mm? -74.3 142.53 45.21 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 120.782 0.325 . . . . 0.0 110.207 179.818 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.9 -39.96 96.11 Favored 'General case' 0 C--N 1.327 -0.395 0 CA-C-N 116.07 -0.513 . . . . 0.0 110.743 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 77.1 mm-40 -62.79 -39.29 93.8 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.647 -179.849 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 96.4 mttt 57.75 -115.04 0.83 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.515 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 59.9 mp0 -82.87 -10.08 59.0 Favored 'General case' 0 N--CA 1.464 0.254 0 CA-C-O 120.638 0.256 . . . . 0.0 110.964 -179.716 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.3 mmt-85 -63.22 -38.05 89.65 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.715 0.293 . . . . 0.0 110.522 -179.567 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 22.7 pt-20 -58.33 -20.92 47.2 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.455 -0.339 . . . . 0.0 111.309 -178.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 97.3 mt -64.96 -30.38 71.37 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 120.9 0.381 . . . . 0.0 110.367 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 72.1 mm-40 -61.39 -37.46 83.53 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.772 -179.917 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -59.92 -40.09 87.68 Favored 'General case' 0 C--N 1.327 -0.388 0 C-N-CA 120.908 -0.317 . . . . 0.0 110.636 -179.586 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.601 ' N ' HD12 ' A' ' 15' ' ' LEU . 8.9 mp -62.99 -39.28 94.26 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 120.846 0.355 . . . . 0.0 110.24 179.56 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.17 -43.37 95.88 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.299 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.32 -39.59 91.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.37 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.07 93.07 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.42 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -41.93 98.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.34 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -43.93 98.08 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.241 179.89 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.98 -39.65 92.9 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.524 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.8 -44.18 97.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.286 179.84 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.0 tp -62.36 -42.44 99.4 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.329 179.907 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 30.1 m120 -61.41 -38.46 87.18 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.671 -179.678 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 96.5 mt-10 58.61 45.96 15.35 Favored 'General case' 0 CA--C 1.532 0.282 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.146 179.78 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 98.8 mt-10 -61.57 -38.13 86.37 Favored 'General case' 0 N--CA 1.461 0.115 0 CA-C-O 120.804 0.335 . . . . 0.0 110.986 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 36.8 mmt180 -60.88 -39.26 88.56 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.893 -179.071 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 59.6 m170 -62.73 -39.81 95.25 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 120.842 0.354 . . . . 0.0 110.313 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.41 -39.52 91.03 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.623 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.05 -46.37 89.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.563 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.41 -39.47 90.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.556 -179.879 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -62.91 -39.45 94.57 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.575 179.704 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 76.7 mtp85 -63.27 -39.51 94.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.513 179.786 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.76 -39.61 94.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.531 179.621 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.08 92.81 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.663 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.7 mm-40 -63.1 -39.6 95.19 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.578 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.69 -39.72 94.87 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.572 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.9 -44.18 97.48 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.6 -40.74 95.87 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.72 -179.822 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.9 mt -63.35 -39.52 94.77 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.455 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -75.25 165.71 24.77 Favored 'General case' 0 CA--C 1.539 0.54 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.075 -179.804 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 42.5 t0 54.19 38.45 29.23 Favored 'General case' 0 C--N 1.341 0.222 0 C-N-CA 120.754 -0.378 . . . . 0.0 110.651 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.447 ' C ' ' N ' ' A' ' 45' ' ' ALA . 40.2 ttmt -61.45 -42.82 99.36 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-O 120.818 0.342 . . . . 0.0 110.161 179.814 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 2.6 pp -50.93 -11.71 0.09 Allowed 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.673 -179.827 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.447 ' N ' ' C ' ' A' ' 43' ' ' LYS . . . -61.31 -39.61 91.1 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.284 -0.417 . . . . 0.0 110.764 -179.885 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.1 m-20 -61.05 -39.2 88.92 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.761 -179.626 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 68.0 mttm 56.56 49.08 15.37 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.377 -0.374 . . . . 0.0 110.924 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 29.1 mm100 -62.26 -40.2 95.42 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.396 -0.365 . . . . 0.0 110.455 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -72.44 140.15 48.15 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.625 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 55.9 p-80 -69.18 -18.54 63.93 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.617 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.7 -44.85 96.15 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.38 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 96.3 m-20 53.93 36.04 23.34 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.603 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -81.56 177.26 54.12 Favored Glycine 0 CA--C 1.526 0.759 0 N-CA-C 110.853 -0.899 . . . . 0.0 110.853 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.521 ' O ' ' N ' ' A' ' 56' ' ' ARG . . . -61.79 -40.1 94.04 Favored 'General case' 0 CA--C 1.527 0.071 0 CA-C-O 120.763 0.316 . . . . 0.0 110.568 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 82.6 mt 56.38 -80.39 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.526 -179.84 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.521 ' N ' ' O ' ' A' ' 54' ' ' ALA . 22.9 mmm180 -72.56 145.19 47.59 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.336 179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.5 t80 . . . . . 0 C--O 1.22 -0.471 0 CA-C-O 117.929 -1.034 . . . . 0.0 110.532 -179.955 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.309 0 N-CA-C 109.54 -1.424 . . . . 0.0 109.54 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 99.5 p -63.67 -23.26 67.3 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 120.822 0.344 . . . . 0.0 110.575 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.99 92.65 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.583 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.91 2.59 90.6 Favored Glycine 0 CA--C 1.525 0.717 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 82.7 mt -63.68 -39.6 94.74 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 120.7 0.286 . . . . 0.0 110.473 179.885 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 26.7 mp0 -63.61 -39.24 93.86 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.78 179.834 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 72.7 mm-40 -62.93 -38.54 91.43 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.808 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 97.2 mttt 56.28 37.07 28.48 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.448 -179.77 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 60.4 mp0 46.08 29.32 0.76 Allowed 'General case' 0 C--O 1.233 0.187 0 CA-C-N 116.522 -0.308 . . . . 0.0 110.472 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 95.4 mtm-85 53.09 35.8 20.61 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.304 -0.407 . . . . 0.0 111.143 179.573 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 14.2 mm-40 -64.14 -39.09 93.29 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.469 -0.332 . . . . 0.0 110.537 179.457 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.591 HD22 ' N ' ' A' ' 12' ' ' LEU . 3.4 mm? -62.35 -40.39 96.24 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.465 -179.79 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.13 -42.27 99.08 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.423 -0.353 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.07 -43.41 98.93 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.69 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.97 -39.7 95.48 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.387 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.58 -44.52 96.11 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.57 -39.79 92.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.532 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.02 92.89 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.547 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.48 -39.67 94.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.663 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -44.48 97.21 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.302 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 64.9 tttp -60.57 -43.88 96.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.32 -179.862 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.0 ttm180 -60.83 -44.02 97.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.463 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt -63.12 -38.85 92.81 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.613 179.89 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ASN . . . . . 0.519 ' OD1' ' ND1' ' A' ' 28' ' ' HIS . 66.0 t30 -60.08 -39.73 87.1 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.598 -179.55 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 98.0 mt-10 55.99 -163.65 0.15 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.459 -179.839 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 79.9 mm-40 -102.01 -1.79 31.02 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-O 120.639 0.256 . . . . 0.0 110.797 -179.922 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.443 ' HE ' ' CE1' ' A' ' 28' ' ' HIS . 41.5 ptt180 -62.6 -30.1 71.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.759 0.314 . . . . 0.0 110.999 -179.574 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.519 ' ND1' ' OD1' ' A' ' 24' ' ' ASN . 70.0 m80 -64.64 -39.57 93.93 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.487 179.758 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.0 t0 -61.09 -42.42 98.48 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.531 179.746 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.2 -45.8 91.93 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.593 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.08 -39.76 91.14 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.372 -0.376 . . . . 0.0 110.558 -179.892 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.12 -39.39 94.54 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.513 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 77.7 ttt180 -60.56 -43.8 96.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.58 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.36 -42.44 98.7 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.32 -40.09 92.93 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.521 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.69 -42.09 98.46 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.127 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -62.45 -39.72 94.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.366 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.57 -43.89 96.8 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.289 179.848 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.45 90.8 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.64 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 62.5 tp -60.43 -46.18 90.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.285 -179.747 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -63.35 -40.58 97.68 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.506 179.777 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -63.42 -22.17 66.72 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.171 -179.501 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.484 ' C ' ' H ' ' A' ' 45' ' ' ALA . 39.4 ttpt -56.22 129.62 40.98 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-O 120.845 0.355 . . . . 0.0 111.12 -179.243 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 77.9 mt 53.63 6.32 0.08 Allowed 'General case' 0 N--CA 1.463 0.185 0 CA-C-N 115.959 -0.564 . . . . 0.0 111.237 179.527 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ALA . . . . . 0.484 ' H ' ' C ' ' A' ' 43' ' ' LYS . . . -60.98 -40.36 93.13 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.719 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.433 ' OD1' ' O ' ' A' ' 48' ' ' GLN . 67.3 t0 -87.37 105.49 17.3 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.587 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.3 tttm -60.76 -44.26 96.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.324 179.898 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.433 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 25.7 pt20 -154.35 158.25 39.8 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.55 179.927 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 80.5 mm-40 -71.89 145.2 48.69 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.542 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 56.0 p-80 -68.78 -16.06 63.69 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.566 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.4 -44.2 97.55 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.345 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 96.4 m-20 54.24 37.33 27.08 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.53 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -80.59 177.93 54.16 Favored Glycine 0 CA--C 1.528 0.891 0 N-CA-C 110.88 -0.888 . . . . 0.0 110.88 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.82 143.15 58.07 Favored 'General case' 0 C--N 1.333 -0.143 0 CA-C-O 120.845 0.355 . . . . 0.0 110.666 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 76.1 mt -83.7 -168.77 2.25 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.193 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 58.5 ttp180 -60.78 -43.39 98.15 Favored 'General case' 0 C--O 1.231 0.095 0 C-N-CA 120.87 -0.332 . . . . 0.0 110.572 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' TYR . . . . . 0.477 ' OXT' ' CD1' ' A' ' 57' ' ' TYR . 51.6 p90 . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.018 -0.991 . . . . 0.0 110.405 179.831 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.295 0 N-CA-C 109.544 -1.422 . . . . 0.0 109.544 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 68.3 m -74.61 159.23 32.41 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 120.825 0.345 . . . . 0.0 110.272 179.759 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -59.8 -37.36 78.9 Favored 'General case' 0 C--N 1.324 -0.501 0 CA-C-N 116.068 -0.514 . . . . 0.0 109.836 179.714 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.49 3.27 90.67 Favored Glycine 0 CA--C 1.526 0.722 0 N-CA-C 111.076 -0.81 . . . . 0.0 111.076 179.872 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.81 -40.15 95.95 Favored 'General case' 0 C--N 1.329 -0.303 0 C-N-CA 120.881 -0.328 . . . . 0.0 110.558 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 19.2 pm0 -69.84 -26.11 64.07 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.413 -0.358 . . . . 0.0 111.379 -179.766 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.4 mt-10 -64.83 -39.94 94.39 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 120.923 0.392 . . . . 0.0 110.55 179.668 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.0 mtpt 55.86 14.66 1.42 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.0 -0.545 . . . . 0.0 111.088 179.586 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 94.9 mt-10 -65.61 -39.27 91.34 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-O 120.738 0.304 . . . . 0.0 110.667 179.357 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.7 mtm180 -62.25 -39.62 93.49 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.68 -179.831 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.64 -43.07 99.55 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.049 -179.911 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.57 -44.64 96.65 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.271 179.873 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -62.43 -40.42 96.49 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.53 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.1 t0 -60.57 -41.1 93.93 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.701 -179.763 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.0 mt -61.88 -39.93 93.64 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.59 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.51 -39.56 93.93 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.617 179.778 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.14 -43.31 99.07 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.552 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.87 92.36 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.702 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.44 -39.85 94.67 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.669 -179.857 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.8 mt -62.88 -39.58 94.91 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.396 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 37.6 mmtm -62.2 -39.68 93.55 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.315 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.93 -43.3 98.83 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.572 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.67 -39.37 93.71 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.588 -179.818 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 28.7 m120 -61.49 -39.26 90.29 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.722 -179.763 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 95.6 mt-10 56.4 -151.19 0.41 Allowed 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.276 -0.42 . . . . 0.0 110.257 -179.82 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.406 ' OE1' ' N ' ' A' ' 26' ' ' GLU . 58.6 mp0 -82.35 176.76 9.18 Favored 'General case' 0 CA--C 1.534 0.341 0 N-CA-C 110.138 -0.319 . . . . 0.0 110.138 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 9.5 ptp85 -65.61 -21.94 66.62 Favored 'General case' 0 C--N 1.34 0.175 0 C-N-CA 120.837 -0.345 . . . . 0.0 110.725 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 74.2 m80 -62.88 -39.85 95.72 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.536 -179.775 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.27 -43.01 99.57 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.569 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.28 -46.55 89.46 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.52 -39.87 92.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.461 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.98 -44.65 97.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.264 179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 90.2 mtm180 -63.82 -39.28 93.86 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.618 179.688 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.11 -43.76 98.39 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.238 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.73 -40.18 94.19 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.728 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.2 mm-40 -63.15 -39.96 96.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.927 -179.72 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.0 ttp180 -61.04 -43.88 98.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.458 -0.337 . . . . 0.0 110.653 -179.781 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.23 -39.71 93.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.325 -0.398 . . . . 0.0 110.649 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.39 94.18 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.622 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.85 -39.77 95.42 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.482 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.63 -39.75 94.81 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.617 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.489 ' CG ' ' H ' ' A' ' 43' ' ' LYS . 35.9 t0 -77.9 -166.87 0.86 Allowed 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.449 -179.864 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.489 ' H ' ' CG ' ' A' ' 42' ' ' ASP . 68.4 mttm 54.36 39.53 31.01 Favored 'General case' 0 C--O 1.232 0.169 0 CA-C-O 120.865 0.364 . . . . 0.0 110.536 -179.849 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 61.2 tp -143.33 -44.71 0.29 Allowed 'General case' 0 N--CA 1.463 0.218 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.128 179.895 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.55 -39.92 92.85 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.596 -179.923 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.443 ' OD1' ' NE2' ' A' ' 50' ' ' HIS . 66.9 t0 -85.97 106.33 17.07 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.673 -179.822 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.525 ' O ' ' CE1' ' A' ' 50' ' ' HIS . 68.9 mttm -73.61 143.35 46.39 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.721 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.408 ' CB ' ' OE1' ' A' ' 49' ' ' GLU . 98.5 mt-30 -84.92 161.34 19.87 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.479 179.923 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.408 ' OE1' ' CB ' ' A' ' 48' ' ' GLN . 49.5 mp0 56.94 57.51 4.6 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.708 -179.744 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' HIS . . . . . 0.525 ' CE1' ' O ' ' A' ' 47' ' ' LYS . 92.5 m-70 -61.77 -39.94 93.42 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.477 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -81.35 -169.36 2.24 Favored 'General case' 0 CA--C 1.535 0.366 0 N-CA-C 109.767 -0.457 . . . . 0.0 109.767 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 8.7 m-20 -61.78 -39.78 92.88 Favored 'General case' 0 C--O 1.231 0.131 0 CA-C-O 120.799 0.333 . . . . 0.0 110.584 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.9 2.35 90.53 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.836 -0.906 . . . . 0.0 110.836 -179.926 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.37 -39.95 92.54 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.811 0.339 . . . . 0.0 110.574 -179.893 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.8 tp -60.93 -44.51 97.1 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.351 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 44.0 ttm180 -65.65 131.65 46.88 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.512 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 89.5 t80 . . . . . 0 C--O 1.22 -0.484 0 CA-C-O 118.045 -0.978 . . . . 0.0 110.399 179.976 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.307 0 N-CA-C 109.572 -1.411 . . . . 0.0 109.572 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 74.6 m -62.0 -40.38 95.45 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 120.826 0.346 . . . . 0.0 110.52 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.17 -41.25 96.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.52 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.47 -0.61 87.64 Favored Glycine 0 CA--C 1.527 0.832 0 N-CA-C 111.039 -0.824 . . . . 0.0 111.039 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 60.2 tp -141.21 124.09 16.21 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-O 120.857 0.36 . . . . 0.0 110.207 179.821 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.4 tt0 -63.28 -39.65 95.19 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.079 -0.51 . . . . 0.0 110.99 -179.925 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -62.6 -39.75 94.76 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.263 -179.394 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -60.9 -42.99 99.09 Favored 'General case' 0 C--N 1.329 -0.319 0 C-N-CA 120.765 -0.374 . . . . 0.0 110.396 -179.839 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.7 mt-10 -78.05 -172.92 2.93 Favored 'General case' 0 CA--C 1.532 0.26 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.342 179.824 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 96.2 mtm-85 -131.42 149.13 52.66 Favored 'General case' 0 N--CA 1.466 0.371 0 CA-C-O 120.815 0.34 . . . . 0.0 110.362 -179.912 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 72.6 mm-40 -63.81 -39.43 94.22 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.539 179.646 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.8 mt -62.7 -39.72 94.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.368 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.91 -42.34 98.97 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.365 179.923 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.52 -39.64 91.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.612 179.907 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.2 -44.63 96.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.9 -43.86 97.93 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.229 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.74 -39.61 92.17 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.551 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.95 92.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.645 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 78.1 mm-40 -62.83 -39.85 95.61 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.594 -179.864 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.3 mt -63.22 -39.51 94.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.455 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.76 -44.05 97.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.376 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.69 -44.08 96.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.427 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.95 -39.58 95.07 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.417 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.6 t30 -61.19 -41.1 96.22 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.652 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.99 -41.63 98.26 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.508 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.15 -39.21 91.85 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.744 -179.843 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 94.3 mtm-85 56.11 30.03 15.65 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.475 -179.756 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.98 -46.38 90.99 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.913 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.18 -40.01 92.32 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.344 -0.389 . . . . 0.0 111.038 -179.559 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.61 -39.57 94.71 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.353 -0.385 . . . . 0.0 110.493 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.71 92.03 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.584 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.65 -44.14 96.78 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.318 179.922 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ARG . . . . . 0.613 ' NH2' ' NH1' ' A' ' 37' ' ' ARG . 71.2 ttp85 -60.59 -44.46 96.23 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.477 179.913 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.2 -41.73 98.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.229 179.778 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.16 -38.87 87.99 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.691 179.913 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.25 -41.42 93.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.657 -179.678 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.613 ' NH1' ' NH2' ' A' ' 33' ' ' ARG . 99.4 mtt180 -61.9 -39.62 92.61 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.789 0.328 . . . . 0.0 110.643 -179.9 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.33 -39.53 93.37 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.396 -0.365 . . . . 0.0 110.334 179.771 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.09 -39.3 89.43 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.483 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 59.8 tp -60.73 -41.95 96.35 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.472 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.4 mm-40 -61.54 -39.85 92.57 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.315 -0.402 . . . . 0.0 110.707 -179.619 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ASP . . . . . 0.526 ' CG ' ' H ' ' A' ' 43' ' ' LYS . 38.3 t0 44.97 -152.29 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.642 -0.254 . . . . 0.0 110.4 179.627 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.526 ' H ' ' CG ' ' A' ' 42' ' ' ASP . 44.8 mmtm 60.49 47.69 8.36 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-O 120.729 0.299 . . . . 0.0 110.684 179.84 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 37.5 mt 60.79 3.67 0.66 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.056 179.514 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.81 -38.99 87.26 Favored 'General case' 0 C--N 1.324 -0.527 0 CA-C-O 121.002 0.429 . . . . 0.0 110.297 179.732 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 97.9 m-20 -60.98 -39.18 88.67 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.924 -0.58 . . . . 0.0 111.249 -179.612 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.527 ' O ' ' CD2' ' A' ' 50' ' ' HIS . 73.3 mmtt 56.73 36.91 28.36 Favored 'General case' 0 C--N 1.331 -0.221 0 N-CA-C 109.956 -0.387 . . . . 0.0 109.956 -179.403 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 25.5 pt20 -96.65 1.8 51.5 Favored 'General case' 0 N--CA 1.464 0.264 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.504 179.838 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 77.3 mm-40 -62.44 -39.4 93.22 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.707 -179.007 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' HIS . . . . . 0.527 ' CD2' ' O ' ' A' ' 47' ' ' LYS . 33.5 p80 -64.96 -22.53 67.01 Favored 'General case' 0 C--N 1.33 -0.266 0 C-N-CA 120.826 -0.349 . . . . 0.0 111.543 -179.263 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 91.6 mt 42.54 18.34 0.01 OUTLIER 'General case' 0 N--CA 1.465 0.296 0 C-N-CA 121.063 -0.255 . . . . 0.0 110.991 179.632 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.52 ' N ' ' O ' ' A' ' 50' ' ' HIS . 98.3 m-20 -61.75 -40.15 94.11 Favored 'General case' 0 C--N 1.33 -0.277 0 C-N-CA 120.882 -0.327 . . . . 0.0 110.943 -179.566 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 167.47 -173.6 42.56 Favored Glycine 0 CA--C 1.529 0.926 0 N-CA-C 110.902 -0.879 . . . . 0.0 110.902 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 57.6 39.85 27.26 Favored 'General case' 0 C--O 1.231 0.117 0 CA-C-O 120.755 0.312 . . . . 0.0 110.699 179.931 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.6 mt -62.95 -39.71 95.46 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.297 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 59.9 ttp180 -100.11 125.87 46.27 Favored 'General case' 0 N--CA 1.464 0.247 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.364 179.855 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.9 t80 . . . . . 0 C--O 1.221 -0.421 0 CA-C-O 118.042 -0.98 . . . . 0.0 110.459 179.945 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 61.4 tp . . . . . 0 C--O 1.23 0.062 0 N-CA-C 110.138 -0.319 . . . . 0.0 110.138 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.59 -39.5 94.54 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.455 179.731 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.54 -39.78 92.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.454 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.48 -44.43 97.11 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.31 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.35 -39.58 93.59 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.54 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.45 -39.79 92.11 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.513 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.12 93.01 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.571 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.74 -39.74 95.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.489 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.21 -44.38 97.38 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.181 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 64.6 tttm -60.69 -44.05 97.0 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.299 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.88 -44.07 97.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.608 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 89.4 mt . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 -179.99 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.1 m-20 . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.817 0.341 . . . . 0.0 110.445 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -63.6 -39.61 94.81 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.646 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.09 -43.54 98.73 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.643 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -63.26 -39.79 95.6 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.598 179.642 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -61.14 -43.79 98.33 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.432 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.63 -42.4 98.83 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.144 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.23 -40.3 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.492 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.46 99.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.299 179.898 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 25.8 mmt85 -62.79 -39.49 94.41 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.326 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.03 -43.38 98.97 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.171 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.07 92.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.487 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.3 tp -61.28 -44.55 97.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.8 mm-40 . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.44 -179.979 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.647 ' N ' HD12 ' A' ' 12' ' ' LEU . 8.3 mp . . . . . 0 C--O 1.231 0.083 0 CA-C-O 120.561 0.219 . . . . 0.0 111.052 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.34 -42.28 98.42 Favored 'General case' 0 C--N 1.328 -0.331 0 C-N-CA 120.663 -0.415 . . . . 0.0 110.056 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.45 -40.31 94.0 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.407 -0.361 . . . . 0.0 110.729 -179.851 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 93.3 mt -63.29 -39.55 94.89 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.947 0.403 . . . . 0.0 110.376 179.828 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.78 -43.49 97.99 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.359 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.36 -39.6 91.2 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.567 -179.879 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.51 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.698 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.84 -39.83 95.56 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.677 -179.829 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.5 mt -62.82 -39.24 93.7 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.501 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.42 -43.54 96.65 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.461 -179.867 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -60.51 -43.59 96.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.394 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.5 mp . . . . . 0 C--N 1.328 -0.347 0 CA-C-N 116.189 -0.459 . . . . 0.0 109.99 179.615 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.6 t0 . . . . . 0 N--CA 1.458 -0.031 0 CA-C-O 120.875 0.369 . . . . 0.0 110.627 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.15 -46.44 89.67 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.681 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.0 -42.91 99.34 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.546 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.6 -44.21 96.53 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.638 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 94.9 mtt-85 -63.39 -39.57 94.86 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.603 179.585 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.66 -42.6 99.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.177 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -39.47 90.55 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.565 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.31 -40.71 95.19 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.505 -179.788 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -61.69 -39.8 92.73 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.787 -179.762 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.19 -39.87 94.17 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.586 179.847 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.98 92.91 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.495 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.46 -43.99 97.9 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.388 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 . . . . . 0 CA--C 1.537 0.453 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.373 -179.824 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 93.3 mt . . . . . 0 C--O 1.233 0.189 0 CA-C-O 120.814 0.34 . . . . 0.0 110.343 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.82 -39.6 94.61 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.568 179.59 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.21 -43.5 98.78 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.503 -179.868 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.9 -39.67 95.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.51 -44.38 96.07 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.357 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.01 -43.03 99.49 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.699 -179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.12 92.67 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.672 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.71 -39.54 94.32 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.592 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.28 -44.49 97.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.282 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.09 -43.07 99.44 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.219 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 80.1 ttt180 -60.61 -43.97 96.85 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.41 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.363 179.978 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.527 ' OD1' ' N ' ' A' ' 30' ' ' HIS . 59.1 p30 . . . . . 0 C--O 1.231 0.095 0 CA-C-O 120.66 0.266 . . . . 0.0 110.736 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.527 ' N ' ' OD1' ' A' ' 29' ' ' ASP . 64.1 t-80 -61.01 -43.92 98.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.818 0.342 . . . . 0.0 110.318 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.41 -38.69 88.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.448 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.2 -41.54 93.21 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.209 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 78.8 ttt180 -59.77 -43.03 94.55 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.398 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 95.7 mt-10 -62.86 -40.21 96.77 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.422 179.61 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.84 92.44 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.138 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.73 -45.13 95.45 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.431 -0.35 . . . . 0.0 110.899 -179.311 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -64.11 -39.67 94.55 Favored 'General case' 0 C--N 1.33 -0.269 0 C-N-CA 120.747 -0.381 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.4 mttm -62.47 -39.75 94.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.586 179.894 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.46 -40.72 95.52 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.541 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.6 mt -63.47 -39.19 93.8 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 179.896 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 . . . . . 0 CA--C 1.538 0.516 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.38 -179.681 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt . . . . . 0 N--CA 1.461 0.086 0 CA-C-O 120.648 0.261 . . . . 0.0 110.916 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.422 ' OE2' ' OD2' ' A' ' 17' ' ' ASP . 16.2 tm-20 -61.66 -39.81 92.7 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.51 -0.313 . . . . 0.0 110.45 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -59.99 -42.11 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.538 -179.791 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.3 mt -62.43 -39.24 92.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.34 -0.391 . . . . 0.0 110.227 179.918 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 57.8 tptt -60.21 -43.77 95.68 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.284 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . 0.422 ' OD2' ' OE2' ' A' ' 13' ' ' GLU . 98.6 m-20 -61.29 -39.61 91.1 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.501 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.17 92.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.501 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.79 -42.4 98.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.394 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.55 -39.49 93.78 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.31 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.64 -42.96 97.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.37 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.12 -39.99 94.41 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.673 -179.836 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.8 mp . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.445 179.742 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.831 0.348 . . . . 0.0 110.566 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.62 ' CD2' ' NH1' ' A' ' 33' ' ' ARG . 73.6 m80 -63.26 -40.01 96.21 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.456 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.89 -40.02 93.96 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.821 -179.869 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.3 ttpp -60.72 -45.78 92.92 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.702 -179.797 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . 0.62 ' NH1' ' CD2' ' A' ' 30' ' ' HIS . 89.7 mtm180 -64.36 -39.26 93.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.632 179.567 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.54 -42.63 99.1 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.188 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.14 93.07 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.539 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 78.0 mm-40 -62.99 -39.66 95.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.508 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.65 -39.61 94.41 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.483 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.92 -43.56 98.42 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.27 -40.72 95.13 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.791 -179.879 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.5 mt -63.29 -39.58 94.97 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.38 179.864 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.556 -179.938 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.5 tp . . . . . 0 C--O 1.232 0.167 0 CA-C-O 120.755 0.312 . . . . 0.0 110.163 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.47 -42.35 98.64 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.063 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.94 -43.43 98.66 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.475 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.32 -44.55 97.01 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.284 179.838 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.79 -43.9 97.53 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.263 179.909 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.04 -43.23 99.19 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.584 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.14 -40.11 92.59 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.517 179.903 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.77 -41.55 97.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.041 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.0 -43.74 98.45 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.416 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -61.83 -39.86 93.28 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.583 -179.885 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 82.8 mtp180 -62.97 -39.54 95.0 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.498 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.7 tp . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.324 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 66.8 t0 . . . . . 0 C--O 1.23 0.071 0 CA-C-O 120.777 0.322 . . . . 0.0 110.516 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.53 89.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.522 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.71 -39.62 92.15 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.558 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 20.2 mmmt -62.51 -39.55 93.88 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.369 179.824 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 29.6 tpt180 -60.36 -44.7 95.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.358 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.78 -39.48 94.36 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.493 179.652 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.18 93.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.637 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -62.0 -42.53 99.25 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.597 -179.886 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 77.4 mtp85 -62.74 -40.8 98.36 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.997 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -63.42 -39.45 94.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.403 -0.362 . . . . 0.0 110.636 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.21 -40.42 93.89 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.696 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.3 mt -63.11 -39.69 95.44 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.529 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.156 179.961 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.806 0.336 . . . . 0.0 110.433 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.51 -39.72 95.18 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.616 179.724 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.58 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.31 -44.1 97.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.363 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.9 mmtt -61.85 -39.82 93.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.45 -179.875 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.63 -39.95 93.11 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.486 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.67 -39.75 92.51 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.677 179.861 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.56 -42.09 98.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.468 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.01 -44.94 96.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.269 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.61 -39.61 94.32 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.55 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.2 ttt85 -60.78 -43.96 97.41 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.464 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.445 179.982 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 CA--C 1.527 0.065 0 CA-C-O 120.702 0.286 . . . . 0.0 110.753 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 89.6 m-70 -64.22 -39.39 93.88 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.565 179.779 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.48 -39.53 91.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.6 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -62.98 -39.67 95.41 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.52 179.665 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -63.34 -39.57 94.92 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.407 179.747 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.38 98.94 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.338 -179.873 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.17 93.2 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.85 -39.68 95.13 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.576 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.78 -44.23 97.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.389 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -62.42 -39.69 94.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.474 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.26 -40.22 93.29 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.534 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.35 -44.58 96.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.225 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.2 mm-40 . . . . . 0 C--N 1.331 -0.234 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.46 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.1 mt . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.729 0.299 . . . . 0.0 110.35 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.47 -42.64 99.09 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.352 -179.888 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.17 -43.64 98.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.488 179.841 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 61.1 tp -61.6 -44.52 96.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.244 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.8 -44.02 97.38 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.37 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.62 -39.61 91.9 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.57 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.94 92.42 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.595 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.49 99.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.36 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.84 -39.68 95.1 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.375 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.12 -43.13 99.35 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.182 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 80.1 ttt180 -60.79 -43.72 97.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.416 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.376 -179.957 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.6 m-20 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.777 0.323 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.49 -39.78 95.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.478 179.864 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.71 -39.53 91.81 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.563 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.7 -43.67 97.51 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.271 -179.874 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -63.27 -39.55 94.91 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.478 179.826 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.95 -42.72 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.344 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.54 -38.91 89.17 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.548 179.661 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 52.8 tp10 -60.74 -42.67 97.82 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.659 -179.478 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.9 mtm-85 -62.34 -40.13 95.39 Favored 'General case' 0 C--N 1.33 -0.279 0 C-N-CA 120.565 -0.454 . . . . 0.0 110.588 -179.65 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -63.01 -39.4 94.65 Favored 'General case' 0 C--N 1.329 -0.323 0 C-N-CA 120.849 -0.341 . . . . 0.0 110.571 179.637 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.13 92.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.643 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.4 mt -62.84 -39.75 95.34 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.348 -0.387 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.015 179.926 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.5 mt . . . . . 0 C--O 1.23 0.058 0 CA-C-O 120.744 0.307 . . . . 0.0 110.518 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.59 -39.71 95.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.345 -0.389 . . . . 0.0 110.577 179.766 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.61 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.738 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.74 -39.88 95.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.675 -179.703 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.4 -39.78 94.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.664 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.2 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.545 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -39.78 91.77 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.679 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.26 -42.48 98.7 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.598 -179.781 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.6 mp -66.12 -39.45 89.92 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.276 -0.42 . . . . 0.0 109.963 179.65 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 21.3 ttmm -60.79 -43.97 97.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.127 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.6 ttp180 -62.8 -39.13 93.33 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.861 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 58.9 tp . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 115.886 -0.597 . . . . 0.0 112.006 -178.68 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.773 0.321 . . . . 0.0 110.676 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 53.7 m170 -63.85 -39.52 94.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.625 -179.878 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.1 -43.33 99.04 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.72 -179.876 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.11 -39.53 94.96 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.679 179.841 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 59.8 ttt85 -60.83 -43.3 98.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.54 -179.888 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.38 -42.22 98.36 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.241 -179.897 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.18 -39.59 90.72 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.585 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.2 -38.82 90.59 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.768 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -59.74 -43.62 94.17 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.58 -179.611 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.96 -39.43 92.1 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.478 -0.328 . . . . 0.0 110.771 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.1 -40.73 94.86 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.392 -0.367 . . . . 0.0 110.614 -179.872 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 8.9 mp -69.27 -39.09 78.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.28 -0.418 . . . . 0.0 109.953 179.583 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 -179.96 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 92.7 mt . . . . . 0 C--O 1.23 0.061 0 CA-C-O 120.909 0.385 . . . . 0.0 110.445 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.52 -39.48 94.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.644 179.763 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.34 -39.84 92.03 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.592 -179.9 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -63.05 -39.64 95.34 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.367 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.89 -43.62 98.23 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.275 -179.891 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.9 t0 -60.88 -43.23 98.72 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.603 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.03 92.6 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.708 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.59 -39.84 94.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.266 -0.424 . . . . 0.0 110.739 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.4 mt -63.05 -39.6 95.2 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.36 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.37 -39.56 93.56 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.581 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 tpt180 -60.68 -44.6 96.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.329 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt . . . . . 0 C--N 1.328 -0.359 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.324 -179.985 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.764 0.316 . . . . 0.0 110.526 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.524 ' NE2' ' OE2' ' A' ' 34' ' ' GLU . 86.6 t60 -60.29 -46.49 89.67 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.574 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.53 91.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.626 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.71 -43.85 97.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.605 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.52 -43.97 96.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.517 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . 0.524 ' OE2' ' NE2' ' A' ' 30' ' ' HIS . 97.1 mt-10 -63.59 -39.51 94.58 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.611 179.674 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.583 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.21 98.67 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.467 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -62.66 -39.54 94.22 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.35 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.6 tttm -60.85 -43.89 97.74 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.409 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.62 95.0 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.4 mt -63.1 -39.56 95.07 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.437 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 . . . . . 0 C--N 1.329 -0.287 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.563 -179.986 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.0 mt . . . . . 0 C--O 1.232 0.141 0 CA-C-O 120.851 0.358 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.81 -39.3 93.91 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.498 179.604 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.66 -43.21 97.89 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.626 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -62.56 -39.93 95.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.428 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.66 -39.57 94.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.548 179.83 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.11 99.39 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.619 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.97 92.55 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.57 -39.98 95.39 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.615 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.7 mt -63.09 -39.54 95.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.343 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 21.7 tptm -60.45 -44.55 95.72 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -60.75 -43.64 97.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.269 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.8 tp . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.275 179.997 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.667 0.27 . . . . 0.0 110.893 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 57.8 m170 -63.21 -39.72 95.42 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-O 120.841 0.353 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.3 99.09 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.537 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.72 -44.29 96.8 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.603 179.927 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.89 -43.8 97.99 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -62.07 -41.46 98.18 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.481 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.89 92.13 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.607 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.54 -42.47 98.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.42 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.78 -43.99 97.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -60.86 -43.89 97.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.271 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.23 -39.85 91.84 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.621 179.919 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.08 -44.6 97.12 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.325 -179.921 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.3 mm-40 . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.474 -179.93 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 61.5 tp . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.861 0.362 . . . . 0.0 110.112 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.65 -41.98 98.26 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.474 -179.884 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.46 -40.02 92.96 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.676 -179.842 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 89.8 mt -63.31 -39.54 94.85 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.312 179.912 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.65 -44.31 96.56 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.646 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 66.9 t0 -60.09 -38.93 84.4 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.733 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -59.86 -37.72 80.1 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.21 -179.41 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -59.37 -44.72 92.68 Favored 'General case' 0 C--N 1.329 -0.306 0 C-N-CA 120.84 -0.344 . . . . 0.0 110.772 -179.281 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.521 ' CD2' ' N ' ' A' ' 20' ' ' LEU . 2.8 mm? -63.57 -39.52 94.6 Favored 'General case' 0 C--N 1.33 -0.265 0 C-N-CA 120.746 -0.382 . . . . 0.0 110.305 179.413 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 mmmm -61.79 -40.19 94.34 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.482 179.9 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.6 ttp180 -61.49 -43.62 98.54 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.686 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.2 mt . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.219 -179.415 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.754 0.311 . . . . 0.0 110.506 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.38 90.1 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.604 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.46 -39.38 90.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.545 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.68 -43.84 97.24 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.23 -179.911 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 32.2 mmt180 -63.23 -39.58 95.01 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.366 179.709 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.68 -42.39 98.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.444 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.37 -39.96 92.56 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.576 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.69 -42.29 98.73 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.396 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.2 mtt-85 -62.66 -39.59 94.38 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.563 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.06 -43.4 98.94 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.157 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.94 92.31 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.609 -179.925 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.15 -44.69 96.93 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.64 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 97.3 mt . . . . . 0 N--CA 1.462 0.167 0 CA-C-O 120.9 0.381 . . . . 0.0 110.367 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 72.1 mm-40 -61.39 -37.46 83.53 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.772 -179.917 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -59.92 -40.09 87.68 Favored 'General case' 0 C--N 1.327 -0.388 0 C-N-CA 120.908 -0.317 . . . . 0.0 110.636 -179.586 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.601 ' N ' HD12 ' A' ' 15' ' ' LEU . 8.9 mp -62.99 -39.28 94.26 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 120.846 0.355 . . . . 0.0 110.24 179.56 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.17 -43.37 95.88 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.299 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.32 -39.59 91.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.37 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.07 93.07 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.42 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -41.93 98.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.34 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -43.93 98.08 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.241 179.89 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.98 -39.65 92.9 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.524 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.8 -44.18 97.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.286 179.84 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.0 tp . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.329 179.907 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 . . . . . 0 C--O 1.232 0.152 0 CA-C-O 120.868 0.366 . . . . 0.0 110.623 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.05 -46.37 89.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.563 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.41 -39.47 90.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.556 -179.879 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -62.91 -39.45 94.57 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.575 179.704 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 76.7 mtp85 -63.27 -39.51 94.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.513 179.786 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.76 -39.61 94.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.531 179.621 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.08 92.81 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.663 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.7 mm-40 -63.1 -39.6 95.19 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.578 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.69 -39.72 94.87 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.572 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.9 -44.18 97.48 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.6 -40.74 95.87 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.72 -179.822 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.9 mt -63.35 -39.52 94.77 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.455 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 . . . . . 0 CA--C 1.539 0.54 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.075 -179.804 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.591 HD22 ' N ' ' A' ' 12' ' ' LEU . 3.4 mm? . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.714 0.292 . . . . 0.0 110.465 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.13 -42.27 99.08 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.423 -0.353 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.07 -43.41 98.93 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.69 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.97 -39.7 95.48 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.387 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.58 -44.52 96.11 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.57 -39.79 92.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.532 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.02 92.89 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.547 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.48 -39.67 94.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.663 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -44.48 97.21 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.302 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 64.9 tttp -60.57 -43.88 96.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.32 -179.862 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.0 ttm180 -60.83 -44.02 97.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.463 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.613 179.89 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.0 t0 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.886 0.374 . . . . 0.0 110.531 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.2 -45.8 91.93 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.593 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.08 -39.76 91.14 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.372 -0.376 . . . . 0.0 110.558 -179.892 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.12 -39.39 94.54 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.513 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 77.7 ttt180 -60.56 -43.8 96.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.58 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.36 -42.44 98.7 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.32 -40.09 92.93 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.521 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.69 -42.09 98.46 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.127 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -62.45 -39.72 94.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.366 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.57 -43.89 96.8 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.289 179.848 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.45 90.8 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.64 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 62.5 tp -60.43 -46.18 90.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.285 -179.747 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.506 179.777 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.7 tp . . . . . 0 C--O 1.231 0.109 0 CA-C-O 120.749 0.309 . . . . 0.0 110.271 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -62.43 -40.42 96.49 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.53 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.1 t0 -60.57 -41.1 93.93 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.701 -179.763 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.0 mt -61.88 -39.93 93.64 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.59 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.51 -39.56 93.93 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.617 179.778 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.14 -43.31 99.07 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.552 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.87 92.36 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.702 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.44 -39.85 94.67 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.669 -179.857 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.8 mt -62.88 -39.58 94.91 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.396 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 37.6 mmtm -62.2 -39.68 93.55 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.315 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.93 -43.3 98.83 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.572 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.1 mt . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.588 -179.818 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 . . . . . 0 N--CA 1.457 -0.108 0 CA-C-O 120.872 0.368 . . . . 0.0 110.569 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.28 -46.55 89.46 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.52 -39.87 92.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.461 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.98 -44.65 97.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.264 179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 90.2 mtm180 -63.82 -39.28 93.86 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.618 179.688 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.11 -43.76 98.39 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.238 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.73 -40.18 94.19 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.728 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.2 mm-40 -63.15 -39.96 96.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.927 -179.72 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.0 ttp180 -61.04 -43.88 98.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.458 -0.337 . . . . 0.0 110.653 -179.781 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.23 -39.71 93.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.325 -0.398 . . . . 0.0 110.649 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.39 94.18 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.622 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.85 -39.77 95.42 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.482 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.617 -179.939 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.8 mt . . . . . 0 C--O 1.23 0.079 0 CA-C-O 120.82 0.343 . . . . 0.0 110.368 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.91 -42.34 98.97 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.365 179.923 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.52 -39.64 91.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.612 179.907 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.2 -44.63 96.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.9 -43.86 97.93 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.229 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.74 -39.61 92.17 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.551 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.95 92.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.645 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 78.1 mm-40 -62.83 -39.85 95.61 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.594 -179.864 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.3 mt -63.22 -39.51 94.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.455 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.76 -44.05 97.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.376 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.69 -44.08 96.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.427 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.417 -179.99 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 . . . . . 0 C--O 1.23 0.064 0 CA-C-O 120.655 0.264 . . . . 0.0 111.038 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.61 -39.57 94.71 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.353 -0.385 . . . . 0.0 110.493 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.71 92.03 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.584 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.65 -44.14 96.78 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.318 179.922 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' ARG . . . . . 0.613 ' NH2' ' NH1' ' A' ' 37' ' ' ARG . 71.2 ttp85 -60.59 -44.46 96.23 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.477 179.913 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.2 -41.73 98.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.229 179.778 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.16 -38.87 87.99 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.691 179.913 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.25 -41.42 93.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.657 -179.678 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . 0.613 ' NH1' ' NH2' ' A' ' 33' ' ' ARG . 99.4 mtt180 -61.9 -39.62 92.61 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.789 0.328 . . . . 0.0 110.643 -179.9 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.33 -39.53 93.37 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.396 -0.365 . . . . 0.0 110.334 179.771 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.09 -39.3 89.43 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.483 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 59.8 tp -60.73 -41.95 96.35 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.472 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.4 mm-40 . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.315 -0.402 . . . . 0.0 110.707 -179.619 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.492 2.384 0 N-CA-C 109.473 -1.451 . . . . 0.0 109.473 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 97.4 p -156.05 163.17 40.01 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.799 0.333 . . . . 0.0 110.606 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 62.81 29.79 16.67 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.808 179.859 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 75.97 18.06 79.7 Favored Glycine 0 CA--C 1.525 0.673 0 N-CA-C 111.188 -0.765 . . . . 0.0 111.188 179.652 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 60.5 tp -60.78 -44.44 96.79 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 120.737 0.303 . . . . 0.0 110.301 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 97.2 mt-30 -77.24 145.22 37.68 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.597 179.876 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 23.8 pm0 -65.62 -20.17 66.2 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.088 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 63.4 mttp -74.52 143.03 44.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.455 179.925 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 99.1 mt-10 -139.39 -171.12 3.05 Favored 'General case' 0 N--CA 1.467 0.401 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.536 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.6 mtm180 -63.0 -38.21 90.28 Favored 'General case' 0 C--O 1.232 0.154 0 CA-C-O 120.762 0.315 . . . . 0.0 110.943 -179.906 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 23.3 pt-20 -56.24 -18.97 11.97 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.712 -179.108 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 61.4 tp -60.75 -44.43 96.71 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.465 -0.334 . . . . 0.0 110.138 179.88 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.59 -39.5 94.54 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.455 179.731 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.54 -39.78 92.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.454 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.48 -44.43 97.11 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.31 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.35 -39.58 93.59 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.54 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.45 -39.79 92.11 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.513 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.12 93.01 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.571 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.74 -39.74 95.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.489 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.21 -44.38 97.38 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.181 -179.898 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.518 ' NZ ' ' OE2' ' A' ' 25' ' ' GLU . 64.6 tttm -60.69 -44.05 97.0 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.299 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.88 -44.07 97.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.608 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 89.4 mt -62.81 -39.61 94.83 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.7 t30 -61.62 -40.11 93.68 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.777 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.518 ' OE2' ' NZ ' ' A' ' 21' ' ' LYS . 98.5 mt-10 -62.11 -38.93 90.78 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.926 -179.704 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 96.7 mt-10 56.58 38.5 29.65 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.366 -179.619 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 80.2 ttt180 -62.25 -43.16 99.46 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.76 -179.868 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.44 ' NE2' ' OD1' ' A' ' 29' ' ' ASP . 53.8 p-80 -62.87 -28.74 70.24 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.294 -0.412 . . . . 0.0 111.658 -179.163 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.44 ' OD1' ' NE2' ' A' ' 28' ' ' HIS . 98.1 m-20 -62.48 -39.61 94.02 Favored 'General case' 0 C--N 1.33 -0.259 0 C-N-CA 120.671 -0.412 . . . . 0.0 110.445 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -63.6 -39.61 94.81 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.646 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.09 -43.54 98.73 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.643 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -63.26 -39.79 95.6 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.598 179.642 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.5 ttp180 -61.14 -43.79 98.33 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.432 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.63 -42.4 98.83 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.144 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.23 -40.3 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.492 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.46 99.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.299 179.898 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 25.8 mmt85 -62.79 -39.49 94.41 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.326 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.03 -43.38 98.97 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.171 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.07 92.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.487 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.3 tp -61.28 -44.55 97.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.3 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.8 mm-40 -63.1 -39.58 95.12 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.44 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 40.1 t0 54.2 39.4 30.72 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.576 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.97 -43.59 98.57 Favored 'General case' 0 C--N 1.333 -0.14 0 CA-C-O 120.729 0.3 . . . . 0.0 110.399 -179.897 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.66 -39.73 94.81 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.376 -179.876 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 55.43 30.29 14.74 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.662 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 56.1 p30 -86.94 4.02 43.35 Favored 'General case' 0 C--O 1.231 0.129 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.638 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 27.5 mmtp -62.28 -39.68 93.75 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.394 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 72.2 tp60 -70.54 131.57 44.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.436 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -140.06 133.54 30.1 Favored 'General case' 0 N--CA 1.464 0.249 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.359 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 54.7 p-80 -156.24 161.26 40.27 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.631 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 76.3 mt 39.41 -137.93 0.09 Allowed 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.867 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.429 ' OD1' ' O ' ' A' ' 52' ' ' ASP . 57.0 t0 -151.41 33.94 0.57 Allowed 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.455 -0.339 . . . . 0.0 110.466 179.891 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.73 2.46 90.54 Favored Glycine 0 CA--C 1.525 0.705 0 N-CA-C 110.945 -0.862 . . . . 0.0 110.945 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.4 -40.03 92.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.752 0.311 . . . . 0.0 110.566 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.31 -44.54 97.03 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.247 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 85.3 mtp180 -70.52 144.05 51.46 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.601 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 52.2 p90 . . . . . 0 C--O 1.219 -0.524 0 CA-C-O 118.051 -0.976 . . . . 0.0 110.618 179.899 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.317 0 N-CA-C 109.522 -1.431 . . . . 0.0 109.522 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 40.7 t -63.88 138.97 58.71 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.84 0.352 . . . . 0.0 110.689 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 50.11 17.27 0.3 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.809 179.828 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 71.21 23.44 78.07 Favored Glycine 0 CA--C 1.527 0.804 0 N-CA-C 111.248 -0.741 . . . . 0.0 111.248 179.547 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 82.1 mt -63.17 -39.84 95.82 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.777 0.322 . . . . 0.0 110.541 179.785 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 24.2 tm0? -62.49 -39.9 94.94 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.317 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.4 tt0 -61.81 -40.28 94.69 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.23 179.924 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.37 -39.58 87.74 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.208 179.77 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.65 -37.35 83.71 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.979 -179.89 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 84.4 mtp180 -58.21 139.05 55.72 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 121.124 0.488 . . . . 0.0 110.944 -179.324 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -65.3 -36.63 84.67 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.558 -0.746 . . . . 0.0 111.164 179.736 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.647 ' N ' HD12 ' A' ' 12' ' ' LEU . 8.3 mp -60.02 -39.48 85.99 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.286 -0.415 . . . . 0.0 111.052 -178.834 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.34 -42.28 98.42 Favored 'General case' 0 C--N 1.328 -0.331 0 C-N-CA 120.663 -0.415 . . . . 0.0 110.056 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.45 -40.31 94.0 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.407 -0.361 . . . . 0.0 110.729 -179.851 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 93.3 mt -63.29 -39.55 94.89 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.947 0.403 . . . . 0.0 110.376 179.828 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.78 -43.49 97.99 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.359 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.36 -39.6 91.2 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.567 -179.879 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.51 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.698 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.84 -39.83 95.56 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.677 -179.829 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.5 mt -62.82 -39.24 93.7 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.501 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.42 -43.54 96.65 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.461 -179.867 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -60.51 -43.59 96.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.394 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.5 mp -65.55 -38.48 89.73 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.189 -0.459 . . . . 0.0 109.99 179.615 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.7 t30 -60.22 -39.51 86.89 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.702 -179.846 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 76.5 mm-40 -61.65 -38.46 87.81 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.732 -179.868 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -55.38 132.52 48.36 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 120.984 0.421 . . . . 0.0 110.599 -179.667 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 90.6 mtm180 -63.05 -38.71 92.29 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.214 -179.715 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 57.7 m170 -61.61 -39.52 91.55 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.449 -0.342 . . . . 0.0 110.576 -179.401 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.56 -43.08 97.64 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.371 -0.377 . . . . 0.0 110.627 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.15 -46.44 89.67 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.681 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.0 -42.91 99.34 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.546 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.6 -44.21 96.53 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.638 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 94.9 mtt-85 -63.39 -39.57 94.86 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.603 179.585 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.66 -42.6 99.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.177 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -39.47 90.55 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.565 179.929 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.31 -40.71 95.19 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.505 -179.788 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -61.69 -39.8 92.73 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.787 -179.762 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.19 -39.87 94.17 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.586 179.847 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.98 92.91 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.495 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.46 -43.99 97.9 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.388 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -72.92 164.82 26.07 Favored 'General case' 0 CA--C 1.537 0.453 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.373 -179.824 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 96.4 m-20 54.01 33.36 17.36 Favored 'General case' 0 C--N 1.342 0.26 0 O-C-N 122.122 -0.361 . . . . 0.0 110.781 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.423 ' O ' ' O ' ' A' ' 46' ' ' ASP . 65.0 tttp -61.63 -44.29 97.26 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-O 120.907 0.384 . . . . 0.0 110.307 179.681 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.2 tp -62.16 -43.36 99.01 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.668 -179.743 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.73 -40.54 92.75 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.284 -0.416 . . . . 0.0 110.913 -179.535 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.523 ' OD2' ' NE ' ' A' ' 56' ' ' ARG . 97.9 m-20 -94.17 130.5 40.35 Favored 'General case' 0 N--CA 1.465 0.283 0 CA-C-O 120.753 0.311 . . . . 0.0 110.53 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 25.9 pttm -169.85 10.03 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.899 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.619 ' N ' ' ND1' ' A' ' 50' ' ' HIS . 78.7 mt-30 -98.47 121.84 40.92 Favored 'General case' 0 N--CA 1.465 0.293 0 CA-C-O 120.951 0.405 . . . . 0.0 110.836 -179.685 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 98.9 mt-10 51.7 36.98 18.94 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.99 179.479 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.619 ' ND1' ' N ' ' A' ' 48' ' ' GLN . 80.5 m80 -101.97 99.45 9.63 Favored 'General case' 0 N--CA 1.461 0.118 0 CA-C-O 120.62 0.248 . . . . 0.0 110.434 179.662 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.8 mt -64.68 -40.74 95.91 Favored 'General case' 0 C--N 1.329 -0.286 0 C-N-CA 120.751 -0.38 . . . . 0.0 110.282 179.559 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 59.3 p30 -153.73 11.39 0.43 Allowed 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.059 -0.518 . . . . 0.0 110.41 179.777 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.99 1.78 90.39 Favored Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.759 -0.936 . . . . 0.0 110.759 -179.753 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.83 -39.51 92.05 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 120.758 0.314 . . . . 0.0 110.761 -179.883 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.15 -39.41 92.51 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.517 -179.65 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.523 ' NE ' ' OD2' ' A' ' 46' ' ' ASP . 29.7 tpt180 -63.13 131.75 49.55 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 120.869 0.366 . . . . 0.0 110.237 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.3 t80 . . . . . 0 C--O 1.22 -0.456 0 CA-C-O 117.936 -1.03 . . . . 0.0 110.557 179.964 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.299 0 N-CA-C 109.498 -1.441 . . . . 0.0 109.498 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 74.7 m -62.01 -40.27 95.08 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 120.812 0.339 . . . . 0.0 110.603 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.35 -39.9 92.28 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.642 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 58.88 -131.12 51.89 Favored Glycine 0 CA--C 1.524 0.645 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 85.6 mt -109.86 139.57 44.78 Favored 'General case' 0 N--CA 1.464 0.261 0 CA-C-O 120.835 0.35 . . . . 0.0 110.317 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.416 ' OE1' ' O ' ' A' ' 6' ' ' GLN . 5.1 pp0? -167.75 11.84 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.524 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.48 -39.63 94.96 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.648 179.756 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 98.5 mttt -76.26 139.61 41.21 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.554 179.835 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -125.7 -46.6 1.72 Allowed 'General case' 0 N--CA 1.467 0.384 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.256 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 71.8 ttp85 -60.79 -44.07 97.29 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.707 -179.61 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 60.4 mp0 -62.5 -39.7 94.33 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.322 -0.399 . . . . 0.0 110.654 -179.813 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 93.3 mt -62.89 -39.68 95.24 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.375 -0.375 . . . . 0.0 110.343 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.82 -39.6 94.61 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.568 179.59 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.21 -43.5 98.78 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.503 -179.868 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.9 -39.67 95.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.51 -44.38 96.07 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.357 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.01 -43.03 99.49 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.699 -179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.12 92.67 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.672 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.71 -39.54 94.32 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.592 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.28 -44.49 97.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.282 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.09 -43.07 99.44 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.219 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 80.1 ttt180 -60.61 -43.97 96.85 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.41 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt -62.75 -39.56 94.53 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.363 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 50.5 t30 -60.78 -42.2 97.05 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.528 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -71.49 143.26 50.07 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.504 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.432 ' O ' ' OD1' ' A' ' 29' ' ' ASP . 99.0 mt-10 -130.8 147.25 52.44 Favored 'General case' 0 N--CA 1.465 0.303 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.493 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.46 -17.03 62.39 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.66 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -62.32 -39.11 91.97 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.94 -179.517 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.527 ' OD1' ' N ' ' A' ' 30' ' ' HIS . 59.1 p30 -66.16 -19.09 65.73 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.489 -0.323 . . . . 0.0 110.736 -179.491 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.527 ' N ' ' OD1' ' A' ' 29' ' ' ASP . 64.1 t-80 -61.01 -43.92 98.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.818 0.342 . . . . 0.0 110.318 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.41 -38.69 88.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.448 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.2 -41.54 93.21 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.209 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 78.8 ttt180 -59.77 -43.03 94.55 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.398 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 95.7 mt-10 -62.86 -40.21 96.77 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.422 179.61 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.84 92.44 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.138 -179.692 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . 0.473 ' OE2' ' NH1' ' A' ' 56' ' ' ARG . 88.5 tt0 -60.73 -45.13 95.45 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.431 -0.35 . . . . 0.0 110.899 -179.311 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 89.7 mtm180 -64.11 -39.67 94.55 Favored 'General case' 0 C--N 1.33 -0.269 0 C-N-CA 120.747 -0.381 . . . . 0.0 110.994 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.4 mttm -62.47 -39.75 94.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.586 179.894 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . 0.415 ' O ' ' NE2' ' A' ' 48' ' ' GLN . . . -61.46 -40.72 95.52 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.541 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.6 mt -63.47 -39.19 93.8 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 179.896 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -74.8 166.85 22.94 Favored 'General case' 0 CA--C 1.538 0.516 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.38 -179.681 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 10.6 t70 60.54 18.04 7.93 Favored 'General case' 0 C--N 1.342 0.277 0 CA-C-O 120.781 0.324 . . . . 0.0 110.8 179.923 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.43 ' O ' ' O ' ' A' ' 46' ' ' ASP . 64.7 tttm -64.14 -43.82 94.05 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.723 179.519 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.8 mt -63.33 -39.5 94.71 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.913 -0.585 . . . . 0.0 111.348 -179.375 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.85 -40.53 93.25 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.362 -0.381 . . . . 0.0 110.886 -179.326 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.43 ' O ' ' O ' ' A' ' 43' ' ' LYS . 58.4 p30 -157.56 165.59 35.16 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.517 -0.311 . . . . 0.0 110.6 179.903 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 37.1 mtmm -80.45 145.11 32.1 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.298 -0.41 . . . . 0.0 110.465 179.867 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.422 ' OE1' ' OD2' ' A' ' 52' ' ' ASP . 11.5 tp-100 -72.09 131.87 43.42 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.247 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -70.38 142.7 52.08 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.633 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 56.0 p-80 -69.79 -15.74 63.17 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.605 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.57 -39.77 95.24 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.298 179.85 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.422 ' OD2' ' OE1' ' A' ' 48' ' ' GLN . 98.4 m-20 -61.62 -39.65 92.04 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.536 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -61.22 -40.16 98.18 Favored Glycine 0 CA--C 1.525 0.686 0 N-CA-C 110.888 -0.885 . . . . 0.0 110.888 -179.92 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.28 93.57 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-O 120.758 0.313 . . . . 0.0 110.532 -179.89 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.92 -39.55 94.9 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.399 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.473 ' NH1' ' OE2' ' A' ' 36' ' ' GLU . 85.0 mtp180 -70.55 144.21 51.36 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.52 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 52.1 p90 . . . . . 0 C--O 1.219 -0.528 0 CA-C-O 117.987 -1.006 . . . . 0.0 110.621 179.96 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.336 0 N-CA-C 109.577 -1.409 . . . . 0.0 109.577 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 65.5 m -128.37 153.96 46.5 Favored 'General case' 0 N--CA 1.463 0.176 0 CA-C-O 120.846 0.355 . . . . 0.0 110.165 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -60.18 -38.2 82.52 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.097 179.922 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -178.0 -178.42 47.48 Favored Glycine 0 CA--C 1.525 0.696 0 N-CA-C 110.927 -0.869 . . . . 0.0 110.927 -179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 62.2 tp -101.99 122.88 44.92 Favored 'General case' 0 N--CA 1.466 0.34 0 CA-C-O 120.837 0.351 . . . . 0.0 110.112 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.2 tt0 -69.6 132.25 45.91 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.488 179.886 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.2 tt0 47.8 77.98 0.08 Allowed 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.468 -179.9 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.421 ' HG2' ' H ' ' A' ' 10' ' ' ARG . 63.1 tttp -63.58 143.52 57.76 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.222 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 71.4 mm-40 -61.0 -38.38 85.83 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.476 -179.213 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.421 ' H ' ' HG2' ' A' ' 8' ' ' LYS . 44.0 ttm180 -53.59 127.85 26.93 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.046 0.45 . . . . 0.0 110.562 -179.607 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.433 ' OE2' HD11 ' A' ' 15' ' ' LEU . 16.5 tm-20 -64.78 -39.68 94.0 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.728 -0.669 . . . . 0.0 111.57 -179.467 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt -61.28 -39.72 91.45 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.518 -0.31 . . . . 0.0 110.916 -179.016 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.422 ' OE2' ' OD2' ' A' ' 17' ' ' ASP . 16.2 tm-20 -61.66 -39.81 92.7 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.51 -0.313 . . . . 0.0 110.45 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -59.99 -42.11 93.5 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.538 -179.791 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.433 HD11 ' OE2' ' A' ' 11' ' ' GLU . 90.3 mt -62.43 -39.24 92.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.34 -0.391 . . . . 0.0 110.227 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 57.8 tptt -60.21 -43.77 95.68 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.284 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.422 ' OD2' ' OE2' ' A' ' 13' ' ' GLU . 98.6 m-20 -61.29 -39.61 91.1 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.501 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.17 92.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.501 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.79 -42.4 98.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.394 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.55 -39.49 93.78 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.31 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.64 -42.96 97.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.37 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.12 -39.99 94.41 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.673 -179.836 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.8 mp -70.31 -38.32 74.93 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.445 179.742 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.4 t30 -60.68 -42.93 98.1 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.441 -179.288 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 24.5 pt-20 -79.26 145.08 33.75 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-O 120.857 0.361 . . . . 0.0 110.943 -179.889 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.419 ' OE1' ' N ' ' A' ' 26' ' ' GLU . 58.8 mp0 -83.06 156.04 23.57 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.815 -179.926 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 96.3 mtm-85 56.14 39.55 30.32 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.048 -0.523 . . . . 0.0 110.951 179.725 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.518 ' CE1' ' OD1' ' A' ' 29' ' ' ASP . 33.2 p80 -66.26 -17.95 65.05 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-O 120.76 0.314 . . . . 0.0 110.582 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.518 ' OD1' ' CE1' ' A' ' 28' ' ' HIS . 98.5 m-20 -61.4 -39.58 91.21 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.566 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.62 ' CD2' ' NH1' ' A' ' 33' ' ' ARG . 73.6 m80 -63.26 -40.01 96.21 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.456 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.89 -40.02 93.96 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.821 -179.869 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.3 ttpp -60.72 -45.78 92.92 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.702 -179.797 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . 0.62 ' NH1' ' CD2' ' A' ' 30' ' ' HIS . 89.7 mtm180 -64.36 -39.26 93.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.632 179.567 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.54 -42.63 99.1 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.188 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.14 93.07 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.539 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 78.0 mm-40 -62.99 -39.66 95.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.508 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.65 -39.61 94.41 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.483 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.92 -43.56 98.42 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.27 -40.72 95.13 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.791 -179.879 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.5 mt -63.29 -39.58 94.97 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.38 179.864 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.66 -39.62 94.47 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.556 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.32 -43.6 98.6 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.673 -179.88 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.19 -40.03 96.35 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.739 179.848 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.6 mt -63.37 -39.49 94.67 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.499 179.886 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.16 -40.2 92.99 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.637 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.61 142.98 57.78 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.585 179.908 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.25 -39.81 94.09 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.64 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 30.0 mm100 -132.14 148.56 52.48 Favored 'General case' 0 N--CA 1.466 0.328 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.305 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -71.72 143.72 49.54 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.251 -0.432 . . . . 0.0 110.462 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.413 ' CD2' ' O ' ' A' ' 51' ' ' LEU . 86.4 t60 -149.37 133.63 17.37 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.527 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.413 ' O ' ' CD2' ' A' ' 50' ' ' HIS . 84.7 mt -99.05 -167.99 1.56 Allowed 'General case' 0 N--CA 1.465 0.285 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.064 179.906 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 55.9 p30 -85.87 3.41 41.88 Favored 'General case' 0 C--O 1.231 0.127 0 CA-C-O 120.826 0.346 . . . . 0.0 110.551 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -178.22 -179.46 48.2 Favored Glycine 0 CA--C 1.528 0.85 0 N-CA-C 110.76 -0.936 . . . . 0.0 110.76 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -152.28 153.09 33.03 Favored 'General case' 0 N--CA 1.462 0.148 0 CA-C-O 120.873 0.368 . . . . 0.0 110.476 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.69 -39.68 94.75 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.408 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 85.2 mtp180 -70.59 144.2 51.28 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.524 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 . . . . . 0 C--O 1.221 -0.428 0 CA-C-O 117.985 -1.007 . . . . 0.0 110.594 -179.973 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.269 0 N-CA-C 109.533 -1.427 . . . . 0.0 109.533 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.424 ' O ' ' O ' ' A' ' 5' ' ' LEU . 74.4 m -62.01 -40.37 95.45 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 120.812 0.339 . . . . 0.0 110.498 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.46 -39.83 92.28 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.545 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.04 -40.18 98.14 Favored Glycine 0 CA--C 1.525 0.666 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.44 ' HG ' ' H ' ' A' ' 7' ' ' GLU . 61.4 tp -100.07 120.53 39.99 Favored 'General case' 0 N--CA 1.466 0.327 0 CA-C-O 120.899 0.38 . . . . 0.0 110.119 -179.867 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 98.6 mt-30 -89.7 -1.72 58.08 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.879 -179.77 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.44 ' H ' ' HG ' ' A' ' 5' ' ' LEU . 61.2 mp0 51.3 41.36 27.95 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.331 -179.764 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -61.41 -42.58 98.96 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.376 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 60.5 mp0 -61.82 -39.14 90.75 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.635 -179.663 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 94.4 mtm-85 56.21 41.39 29.39 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.578 -179.74 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 23.1 pt-20 -60.28 -21.15 61.59 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.427 -179.654 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.36 -44.1 97.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.163 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.47 -42.35 98.64 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.063 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.94 -43.43 98.66 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.475 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.32 -44.55 97.01 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.284 179.838 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.79 -43.9 97.53 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.263 179.909 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.04 -43.23 99.19 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.584 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.14 -40.11 92.59 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.517 179.903 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.77 -41.55 97.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.041 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.0 -43.74 98.45 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.416 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -61.83 -39.86 93.28 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.583 -179.885 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 82.8 mtp180 -62.97 -39.54 95.0 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.498 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.31 -44.4 97.27 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.324 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 50.9 t30 -61.13 -40.73 94.9 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.727 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 53.4 tp10 -61.4 -39.8 92.06 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.285 -179.75 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 96.3 mt-10 58.7 53.87 5.68 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.578 -179.799 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 83.7 mtp180 -61.76 -39.07 90.36 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.807 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 57.8 m170 -62.02 -39.61 92.88 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.662 -179.499 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 66.8 t0 -60.79 -43.12 98.51 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.516 -179.909 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.53 89.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.522 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.71 -39.62 92.15 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.558 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 20.2 mmmt -62.51 -39.55 93.88 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.369 179.824 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 29.6 tpt180 -60.36 -44.7 95.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.358 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.78 -39.48 94.36 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.493 179.652 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.18 93.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.637 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -62.0 -42.53 99.25 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.597 -179.886 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 77.4 mtp85 -62.74 -40.8 98.36 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.997 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -63.42 -39.45 94.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.403 -0.362 . . . . 0.0 110.636 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.21 -40.42 93.89 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.696 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.3 mt -63.11 -39.69 95.44 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.529 -179.93 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.25 -39.63 91.05 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.156 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -60.06 -37.41 79.78 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 116.075 -0.512 . . . . 0.0 110.762 -179.654 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -58.88 -45.5 90.04 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.438 -0.347 . . . . 0.0 110.733 -179.438 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.501 HD12 ' N ' ' A' ' 44' ' ' LEU . 7.7 mp -63.29 -39.98 96.08 Favored 'General case' 0 C--N 1.331 -0.219 0 C-N-CA 120.636 -0.426 . . . . 0.0 110.258 179.707 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.39 -40.23 93.61 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.667 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.8 t0 52.93 45.79 28.08 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.509 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 27.9 tptp -60.6 -43.98 96.8 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.245 -179.922 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 72.3 tp60 -68.56 132.4 46.88 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.521 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -71.27 143.6 50.3 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.547 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.535 ' CD2' ' H ' ' A' ' 52' ' ' ASP . 82.2 t60 -153.93 139.38 17.71 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.332 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.1 mt -63.63 -39.79 95.26 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.86 -179.765 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.535 ' H ' ' CD2' ' A' ' 50' ' ' HIS . 51.2 t0 53.73 39.29 30.07 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.528 -179.875 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -73.04 -11.26 78.89 Favored Glycine 0 CA--C 1.526 0.739 0 N-CA-C 110.979 -0.848 . . . . 0.0 110.979 -179.907 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -60.74 -40.08 91.09 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 120.715 0.293 . . . . 0.0 110.756 -179.711 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.8 mt -62.86 -39.69 95.18 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.347 -0.388 . . . . 0.0 110.432 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -70.32 143.94 51.85 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.511 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 52.2 p90 . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 117.946 -1.026 . . . . 0.0 110.538 179.986 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.282 0 N-CA-C 109.598 -1.401 . . . . 0.0 109.598 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.8 t -60.97 -43.88 98.16 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-O 120.866 0.365 . . . . 0.0 110.609 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.11 92.65 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.627 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -71.09 156.72 53.29 Favored Glycine 0 CA--C 1.525 0.705 0 N-CA-C 110.881 -0.888 . . . . 0.0 110.881 -179.901 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.9 mt -63.78 -39.56 94.54 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.746 0.308 . . . . 0.0 110.444 179.723 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 28.6 mm100 48.25 43.15 18.7 Favored 'General case' 0 N--CA 1.446 -0.632 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.667 179.564 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -63.76 132.5 51.16 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.488 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -128.98 147.75 50.89 Favored 'General case' 0 N--CA 1.466 0.368 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.416 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.71 -39.48 94.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.688 179.62 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.6 mtm180 -62.53 -39.64 94.25 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.582 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.76 -42.1 98.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.425 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.83 -39.71 95.15 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.433 -179.932 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.51 -39.72 95.18 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.616 179.724 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.58 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.31 -44.1 97.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.363 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.9 mmtt -61.85 -39.82 93.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.45 -179.875 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.63 -39.95 93.11 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.486 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.67 -39.75 92.51 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.677 179.861 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.56 -42.09 98.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.468 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.01 -44.94 96.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.269 -179.894 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.61 -39.61 94.32 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.55 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.2 ttt85 -60.78 -43.96 97.41 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.464 179.905 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt -63.03 -39.19 94.0 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.445 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 99.1 m-20 -61.51 -38.78 88.62 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.627 -179.701 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 97.8 mt-10 57.28 51.47 10.06 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.34 -0.391 . . . . 0.0 110.806 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 99.8 mt-10 -65.99 144.8 56.52 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.393 -0.367 . . . . 0.0 110.496 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.8 ttm180 -60.34 -42.27 95.35 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.646 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 95.1 m-70 -62.39 -39.4 93.1 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.649 -179.789 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.19 -40.21 93.1 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.317 -0.401 . . . . 0.0 110.753 -179.8 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 89.6 m-70 -64.22 -39.39 93.88 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.565 179.779 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.48 -39.53 91.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.6 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.9 mttt -62.98 -39.67 95.41 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.52 179.665 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -63.34 -39.57 94.92 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.407 179.747 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.38 98.94 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.338 -179.873 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.31 -40.17 93.2 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.85 -39.68 95.13 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.576 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.78 -44.23 97.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.389 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 56.5 mtmt -62.42 -39.69 94.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.474 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.26 -40.22 93.29 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.534 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.35 -44.58 96.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.225 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.2 mm-40 -63.0 -39.1 93.72 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.46 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 48.9 t0 57.86 45.08 19.04 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.865 179.863 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 35.9 mtmm -62.05 -38.92 90.59 Favored 'General case' 0 C--O 1.232 0.158 0 CA-C-O 120.783 0.325 . . . . 0.0 110.675 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 90.7 mt -61.92 -39.58 92.5 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.643 -179.603 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . 56.27 29.91 15.76 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.393 -0.367 . . . . 0.0 110.587 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.52 -39.74 92.1 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.873 0.368 . . . . 0.0 110.564 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.1 mttp -71.66 144.31 49.44 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.579 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 25.5 pt20 -153.84 158.84 41.43 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.276 -0.42 . . . . 0.0 110.627 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 78.0 mm-40 53.97 40.75 31.93 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.561 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.617 ' ND1' ' N ' ' A' ' 53' ' ' GLY . 32.6 p80 -71.1 148.64 47.27 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.661 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.606 HD22 ' N ' ' A' ' 51' ' ' LEU . 3.4 mm? -64.83 -41.44 95.74 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.449 179.789 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 57.9 p30 -150.71 7.2 0.55 Allowed 'General case' 0 N--CA 1.462 0.169 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.7 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.617 ' N ' ' ND1' ' A' ' 50' ' ' HIS . . . 85.32 172.23 48.86 Favored Glycine 0 CA--C 1.529 0.942 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -62.1 -40.19 95.01 Favored 'General case' 0 C--N 1.332 -0.153 0 CA-C-O 120.691 0.282 . . . . 0.0 110.772 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 73.5 mt 46.78 -120.49 1.06 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.32 -179.678 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 91.5 mtm180 -71.08 144.37 50.36 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 120.804 0.335 . . . . 0.0 110.522 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.8 t80 . . . . . 0 C--O 1.22 -0.454 0 CA-C-O 117.966 -1.016 . . . . 0.0 110.403 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.336 0 N-CA-C 109.495 -1.442 . . . . 0.0 109.495 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.9 t -151.33 150.11 30.13 Favored 'General case' 0 C--N 1.331 -0.232 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -59.87 -37.78 80.29 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.032 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.26 -171.18 54.13 Favored Glycine 0 CA--C 1.524 0.643 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.6 -39.59 94.77 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-O 120.849 0.356 . . . . 0.0 110.362 179.726 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.0 tt0 46.17 71.99 0.26 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.459 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -141.55 124.52 16.23 Favored 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.479 -179.91 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.3 mtmt 49.46 44.96 24.15 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.955 179.826 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.3 mt-10 -63.74 -39.21 93.73 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.409 -0.359 . . . . 0.0 110.946 179.649 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 37.0 ptt-85 -61.95 -29.08 70.0 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.316 -0.402 . . . . 0.0 111.151 -179.393 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 74.3 mm-40 -64.68 -39.58 93.91 Favored 'General case' 0 C--N 1.328 -0.338 0 C-N-CA 120.788 -0.365 . . . . 0.0 110.413 179.596 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.99 -39.45 94.76 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.35 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.47 -42.64 99.09 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.352 -179.888 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.17 -43.64 98.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.488 179.841 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 61.1 tp -61.6 -44.52 96.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.244 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.8 -44.02 97.38 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.37 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.62 -39.61 91.9 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.57 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.94 92.42 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.595 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.81 -42.49 99.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.36 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.84 -39.68 95.1 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.375 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -61.12 -43.13 99.35 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.182 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.41 ' O ' ' O ' ' A' ' 25' ' ' GLU . 80.1 ttt180 -60.79 -43.72 97.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.416 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.52 -39.93 95.15 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.376 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.6 t30 -61.43 -41.28 96.93 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.412 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.41 ' O ' ' O ' ' A' ' 22' ' ' ARG . 88.5 tt0 -141.34 133.74 28.22 Favored 'General case' 0 N--CA 1.463 0.218 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.175 179.922 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.436 ' HG2' ' H ' ' A' ' 28' ' ' HIS . 88.4 tt0 -88.0 120.47 29.37 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.408 -179.915 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 91.2 mtm180 -81.99 -11.16 58.99 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.836 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.436 ' H ' ' HG2' ' A' ' 26' ' ' GLU . 99.3 m-70 -80.95 -11.45 59.57 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.529 -179.84 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.6 m-20 -61.68 -39.72 92.43 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.414 179.866 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.49 -39.78 95.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.478 179.864 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.71 -39.53 91.81 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.563 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.7 -43.67 97.51 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.271 -179.874 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 99.4 mtt180 -63.27 -39.55 94.91 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.478 179.826 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.95 -42.72 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.344 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.54 -38.91 89.17 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.548 179.661 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 52.8 tp10 -60.74 -42.67 97.82 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.659 -179.478 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.9 mtm-85 -62.34 -40.13 95.39 Favored 'General case' 0 C--N 1.33 -0.279 0 C-N-CA 120.565 -0.454 . . . . 0.0 110.588 -179.65 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.0 mttt -63.01 -39.4 94.65 Favored 'General case' 0 C--N 1.329 -0.323 0 C-N-CA 120.849 -0.341 . . . . 0.0 110.571 179.637 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.13 92.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.643 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.4 mt -62.84 -39.75 95.34 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.348 -0.387 . . . . 0.0 110.31 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.95 -42.31 98.97 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.015 179.926 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.47 -39.55 91.31 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.546 -179.873 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 58.0 tptt -60.23 -44.86 94.84 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.23 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 59.8 tp -62.53 -42.62 99.64 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.405 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -84.58 22.81 1.23 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.05 -0.523 . . . . 0.0 111.292 -179.435 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.7 p-10 -79.67 0.86 28.58 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 120.805 0.336 . . . . 0.0 110.657 -179.885 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 99.3 mttt -70.86 144.23 50.77 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.543 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 19.4 pm0 -64.18 -22.94 67.13 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.085 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 55.23 40.15 31.56 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.806 179.916 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 63.9 t-80 49.89 86.06 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.403 -0.362 . . . . 0.0 111.15 179.398 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 91.8 mt -84.86 -168.6 2.27 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.013 179.567 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 57.1 p-10 -89.14 6.53 39.56 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-O 120.692 0.282 . . . . 0.0 110.695 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 82.43 3.13 90.65 Favored Glycine 0 CA--C 1.526 0.738 0 N-CA-C 111.116 -0.794 . . . . 0.0 111.116 179.767 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.84 142.73 58.3 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-O 120.808 0.337 . . . . 0.0 110.51 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.8 mt -62.76 -39.66 94.85 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.443 -179.91 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 29.7 tpt180 -70.7 130.77 42.63 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.337 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.2 t80 . . . . . 0 C--O 1.22 -0.462 0 CA-C-O 118.027 -0.987 . . . . 0.0 110.41 -179.984 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.267 0 N-CA-C 109.536 -1.426 . . . . 0.0 109.536 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 65.4 m -128.0 153.44 46.74 Favored 'General case' 0 N--CA 1.462 0.149 0 CA-C-O 120.822 0.344 . . . . 0.0 110.121 179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -60.16 -38.15 82.32 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.225 179.898 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.01 2.41 90.56 Favored Glycine 0 CA--C 1.526 0.732 0 N-CA-C 110.849 -0.901 . . . . 0.0 110.849 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.71 -39.31 93.99 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-O 120.722 0.296 . . . . 0.0 110.382 179.742 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.3 mm-40 -63.72 -39.88 95.4 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.556 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 53.2 tp10 -64.89 129.1 38.5 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.084 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 33.4 mmtp -96.98 -11.95 23.94 Favored 'General case' 0 N--CA 1.466 0.359 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.412 179.816 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -64.32 -40.52 96.07 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.39 -0.368 . . . . 0.0 110.618 179.848 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 82.9 mtp180 50.53 16.52 0.3 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.045 179.784 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 95.6 mt-10 -65.52 -39.25 91.59 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.481 -0.327 . . . . 0.0 110.814 179.591 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.5 mt -62.51 -39.84 94.83 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.518 -179.707 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.59 -39.71 95.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.345 -0.389 . . . . 0.0 110.577 179.766 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.61 -43.03 99.62 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.738 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.74 -39.88 95.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.675 -179.703 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -62.4 -39.78 94.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.664 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.2 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.545 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.31 -39.78 91.77 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.679 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.26 -42.48 98.7 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.598 -179.781 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.6 mp -66.12 -39.45 89.92 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.276 -0.42 . . . . 0.0 109.963 179.65 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.451 ' O ' ' OD1' ' A' ' 24' ' ' ASN . 21.3 ttmm -60.79 -43.97 97.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.127 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.431 ' O ' ' O ' ' A' ' 25' ' ' GLU . 60.6 ttp180 -62.8 -39.13 93.33 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.861 179.896 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 58.9 tp -59.85 -41.06 90.61 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.886 -0.597 . . . . 0.0 112.006 -178.68 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . 0.451 ' OD1' ' O ' ' A' ' 21' ' ' LYS . 50.5 p30 -58.55 -15.98 13.63 Favored 'General case' 0 C--N 1.33 -0.257 0 C-N-CA 120.596 -0.442 . . . . 0.0 111.163 -178.595 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.444 ' N ' ' OD1' ' A' ' 24' ' ' ASN . 24.6 pt-20 -139.27 -177.98 5.16 Favored 'General case' 0 N--CA 1.467 0.404 0 CA-C-N 116.65 -0.25 . . . . 0.0 110.353 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 12.7 mm-40 49.99 31.08 4.48 Favored 'General case' 0 CA--C 1.529 0.169 0 C-N-CA 120.815 -0.354 . . . . 0.0 110.114 -179.911 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 17.8 ptm180 -64.84 -23.62 67.29 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.859 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 94.9 m-70 -63.4 -39.94 95.87 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.688 -179.876 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.7 -39.85 92.94 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.676 -179.882 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 53.7 m170 -63.85 -39.52 94.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.625 -179.878 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.1 -43.33 99.04 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.72 -179.876 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.11 -39.53 94.96 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.679 179.841 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 59.8 ttt85 -60.83 -43.3 98.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.54 -179.888 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.38 -42.22 98.36 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.241 -179.897 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.18 -39.59 90.72 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.585 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.2 -38.82 90.59 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.768 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 79.0 ttt-85 -59.74 -43.62 94.17 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.58 -179.611 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.96 -39.43 92.1 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.478 -0.328 . . . . 0.0 110.771 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.1 -40.73 94.86 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.392 -0.367 . . . . 0.0 110.614 -179.872 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 8.9 mp -69.27 -39.09 78.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.28 -0.418 . . . . 0.0 109.953 179.583 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.77 -42.02 98.45 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.556 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.36 -39.59 91.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.57 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.87 -44.13 97.47 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.305 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.6 mt -62.93 -39.72 95.44 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.554 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.42 94.11 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.603 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 34.2 t0 -160.91 159.73 30.04 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.319 -0.4 . . . . 0.0 110.579 179.924 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 57.6 tptt -137.65 129.57 28.78 Favored 'General case' 0 N--CA 1.465 0.314 0 CA-C-N 116.243 -0.435 . . . . 0.0 109.95 179.899 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 30.0 mm100 -131.9 147.45 52.47 Favored 'General case' 0 N--CA 1.466 0.342 0 CA-C-N 116.295 -0.411 . . . . 0.0 110.484 -179.885 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.3 mt-10 -87.86 -5.53 58.54 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.353 179.733 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.12 -47.65 85.02 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.021 -0.536 . . . . 0.0 111.043 -179.652 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.5 tp -149.39 -36.52 0.17 Allowed 'General case' 0 N--CA 1.464 0.229 0 CA-C-O 120.733 0.302 . . . . 0.0 110.724 -179.651 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.07 -39.59 90.45 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.471 -0.331 . . . . 0.0 110.657 -179.748 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -81.02 177.67 54.3 Favored Glycine 0 CA--C 1.528 0.869 0 N-CA-C 110.647 -0.981 . . . . 0.0 110.647 179.867 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 55.27 37.23 28.59 Favored 'General case' 0 C--N 1.334 -0.093 0 CA-C-O 120.781 0.324 . . . . 0.0 110.556 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.36 -44.6 96.9 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.306 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 79.1 ttt-85 -66.98 131.79 46.6 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.491 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 . . . . . 0 C--O 1.22 -0.479 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.503 -179.942 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.298 0 N-CA-C 109.576 -1.409 . . . . 0.0 109.576 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 97.3 p -155.4 163.59 39.87 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 120.761 0.315 . . . . 0.0 110.35 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.412 ' HB3' HH22 ' A' ' 10' ' ' ARG . . . -60.8 -39.05 87.45 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.343 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.05 -161.06 41.3 Favored Glycine 0 CA--C 1.528 0.869 0 CA-C-N 116.167 -0.47 . . . . 0.0 112.008 179.398 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.624 HD12 ' N ' ' A' ' 5' ' ' LEU . 8.1 mp -61.89 -36.17 80.49 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.419 -0.39 . . . . 0.0 111.166 -179.4 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 75.9 mt-30 -59.94 -38.69 83.15 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.682 -179.493 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 98.9 mt-10 56.11 36.62 27.72 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 120.914 0.388 . . . . 0.0 110.523 179.87 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 64.8 tttm -62.24 -41.73 98.69 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.865 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.37 -40.07 95.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.38 -0.373 . . . . 0.0 111.303 -179.364 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.412 HH22 ' HB3' ' A' ' 3' ' ' ALA . 83.7 mtt85 -62.98 -39.29 94.26 Favored 'General case' 0 C--N 1.328 -0.335 0 C-N-CA 120.862 -0.335 . . . . 0.0 110.634 -179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.16 -39.89 95.97 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.334 -0.393 . . . . 0.0 110.645 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 92.7 mt -63.08 -39.56 95.08 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.445 179.845 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.52 -39.48 94.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.644 179.763 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.34 -39.84 92.03 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.592 -179.9 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -63.05 -39.64 95.34 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.367 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.89 -43.62 98.23 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.275 -179.891 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.9 t0 -60.88 -43.23 98.72 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.603 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.03 92.6 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.708 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.59 -39.84 94.99 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.266 -0.424 . . . . 0.0 110.739 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.4 mt -63.05 -39.6 95.2 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.36 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.37 -39.56 93.56 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.581 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 tpt180 -60.68 -44.6 96.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.329 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.4 mt -62.73 -39.62 94.67 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.324 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -61.16 -40.96 95.85 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.503 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -62.71 132.52 52.57 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.451 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 59.8 mp0 -72.2 144.76 48.39 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.531 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 90.5 mtm180 -62.69 -39.51 94.2 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.498 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -63.32 -39.73 95.38 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.469 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.5 -39.68 91.86 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.526 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.524 ' NE2' ' OE2' ' A' ' 34' ' ' GLU . 86.6 t60 -60.29 -46.49 89.67 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.574 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.53 91.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.626 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.71 -43.85 97.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.605 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.52 -43.97 96.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.517 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . 0.524 ' OE2' ' NE2' ' A' ' 30' ' ' HIS . 97.1 mt-10 -63.59 -39.51 94.58 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.611 179.674 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.99 92.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.583 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.21 98.67 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.467 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -62.66 -39.54 94.22 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.35 179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.6 tttm -60.85 -43.89 97.74 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.409 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.62 95.0 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.4 mt -63.1 -39.56 95.07 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.437 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.48 -39.6 93.98 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.563 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.46 -39.6 91.48 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.276 -0.42 . . . . 0.0 110.575 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.86 -43.98 97.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.186 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.75 -39.33 93.81 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.277 179.818 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.05 -39.43 89.78 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.565 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -60.86 143.66 54.36 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.673 -179.834 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -62.01 -39.32 91.85 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.811 -179.754 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 97.7 mt-30 -69.8 143.12 53.03 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.339 -0.391 . . . . 0.0 110.641 -179.876 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 -133.38 149.8 51.83 Favored 'General case' 0 N--CA 1.465 0.293 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.503 -179.881 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.617 ' H ' ' CD2' ' A' ' 50' ' ' HIS . 0.2 OUTLIER -71.79 162.49 29.37 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-O 121.059 0.457 . . . . 0.0 110.816 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.6 mt -64.7 -37.22 86.83 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.746 -0.661 . . . . 0.0 111.309 -179.865 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.451 ' OD1' ' CG ' ' A' ' 50' ' ' HIS . 55.2 p30 -74.78 0.72 14.47 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.51 -0.314 . . . . 0.0 111.318 -178.788 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -60.96 -40.24 98.14 Favored Glycine 0 CA--C 1.525 0.717 0 N-CA-C 110.83 -0.908 . . . . 0.0 110.83 179.746 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.93 92.29 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.71 0.291 . . . . 0.0 110.791 -179.895 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.59 -39.98 95.43 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.486 -179.838 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -71.71 144.6 49.24 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.534 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.8 t80 . . . . . 0 C--O 1.221 -0.445 0 CA-C-O 117.971 -1.014 . . . . 0.0 110.49 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.489 2.232 0 N-CA-C 109.46 -1.456 . . . . 0.0 109.46 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 99.2 p -63.67 -23.3 67.32 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.851 0.358 . . . . 0.0 110.539 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.38 -39.86 92.22 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.559 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.08 2.16 90.5 Favored Glycine 0 CA--C 1.525 0.688 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 93.2 mt -89.64 -6.51 56.12 Favored 'General case' 0 N--CA 1.464 0.23 0 CA-C-O 120.826 0.346 . . . . 0.0 110.296 179.791 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 72.3 tp60 -62.29 -40.38 96.06 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.458 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 59.9 mp0 -71.21 143.69 50.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.431 -179.922 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -71.85 -22.6 61.51 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.9 179.842 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.5 mm-40 58.63 43.82 18.42 Favored 'General case' 0 CA--C 1.53 0.188 0 CA-C-N 116.473 -0.331 . . . . 0.0 110.636 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 95.8 mtm-85 -61.7 -39.29 90.95 Favored 'General case' 0 C--N 1.333 -0.115 0 CA-C-O 120.696 0.284 . . . . 0.0 111.138 -179.521 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.8 tp10 -60.33 -45.73 92.4 Favored 'General case' 0 C--N 1.331 -0.228 0 C-N-CA 120.852 -0.339 . . . . 0.0 110.744 -179.109 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.0 mt -64.53 -39.5 93.89 Favored 'General case' 0 C--N 1.331 -0.236 0 C-N-CA 120.721 -0.392 . . . . 0.0 110.413 179.604 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 97.2 mt-10 -63.81 -39.3 93.91 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.498 179.604 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -60.66 -43.21 97.89 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.626 -179.891 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.2 mt -62.56 -39.93 95.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.428 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.66 -39.57 94.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.548 179.83 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.11 99.39 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.619 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.97 92.55 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.681 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.57 -39.98 95.39 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.615 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.7 mt -63.09 -39.54 95.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.343 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 21.7 tptm -60.45 -44.55 95.72 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.296 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.521 ' NH2' ' OE2' ' A' ' 26' ' ' GLU . 79.0 ttt-85 -60.75 -43.64 97.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.269 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.3 -43.83 98.22 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.275 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.5 t30 -60.9 -40.91 94.9 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.68 -179.865 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.69 -39.35 93.7 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.654 179.867 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.521 ' OE2' ' NH2' ' A' ' 22' ' ' ARG . 98.6 mt-10 -62.43 -39.4 93.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.583 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 71.0 mtp85 56.33 30.37 16.71 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.522 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 56.9 t-80 -61.14 -45.61 93.95 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.942 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.28 -39.75 91.57 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.893 -179.506 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 57.8 m170 -63.21 -39.72 95.42 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-O 120.841 0.353 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.16 -43.3 99.09 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.537 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.72 -44.29 96.8 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.603 179.927 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.89 -43.8 97.99 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -62.07 -41.46 98.18 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.481 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.89 92.13 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.607 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.54 -42.47 98.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.42 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.78 -43.99 97.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.528 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 64.4 tttm -60.86 -43.89 97.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.271 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.23 -39.85 91.84 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.621 179.919 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.08 -44.6 97.12 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.325 -179.921 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 78.3 mm-40 -62.94 -39.85 95.85 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.474 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.611 ' C ' ' H ' ' A' ' 44' ' ' LEU . 33.8 t0 -89.63 -164.09 1.1 Allowed 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.328 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.503 ' H ' ' CG ' ' A' ' 42' ' ' ASP . 64.4 mttp 61.41 -15.15 0.04 OUTLIER 'General case' 0 CA--C 1.53 0.184 0 CA-C-N 116.575 -0.284 . . . . 0.0 111.223 -179.405 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.611 ' H ' ' C ' ' A' ' 42' ' ' ASP . 96.6 mt -65.85 -38.69 89.53 Favored 'General case' 0 C--N 1.331 -0.208 0 N-CA-C 109.654 -0.498 . . . . 0.0 109.654 179.054 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.96 -39.74 90.7 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.647 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 67.1 t0 -85.08 106.43 16.55 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.558 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 88.3 tttt -63.1 131.94 50.22 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.085 -0.507 . . . . 0.0 110.515 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.42 ' HG3' ' H ' ' A' ' 50' ' ' HIS . 72.3 tp60 -146.5 138.04 24.56 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.213 179.936 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.448 ' OE2' ' CE2' ' A' ' 57' ' ' TYR . 98.6 mt-10 -62.04 -39.93 94.02 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.657 -179.695 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.42 ' H ' ' HG3' ' A' ' 48' ' ' GLN . 86.6 t60 -60.07 -47.49 85.67 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.78 -179.761 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 87.2 mt -64.02 -39.79 94.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.383 -0.371 . . . . 0.0 110.464 179.76 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.27 -43.57 98.66 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.54 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.89 1.17 90.18 Favored Glycine 0 CA--C 1.525 0.666 0 N-CA-C 110.937 -0.865 . . . . 0.0 110.937 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -66.69 141.58 57.72 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.733 0.301 . . . . 0.0 110.488 179.924 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 74.8 mt -106.61 -174.61 2.58 Favored 'General case' 0 N--CA 1.468 0.449 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.034 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 88.2 mmt-85 53.14 38.3 27.14 Favored 'General case' 0 C--O 1.231 0.092 0 C-N-CA 120.85 -0.34 . . . . 0.0 110.249 179.832 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . 0.448 ' CE2' ' OE2' ' A' ' 49' ' ' GLU . 91.2 t80 . . . . . 0 C--O 1.221 -0.412 0 CA-C-O 117.934 -1.031 . . . . 0.0 110.507 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.315 0 N-CA-C 109.513 -1.435 . . . . 0.0 109.513 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 98.6 p -63.55 -23.33 67.34 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 120.763 0.316 . . . . 0.0 110.639 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.37 -40.22 93.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.512 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.82 2.25 90.48 Favored Glycine 0 CA--C 1.525 0.672 0 N-CA-C 111.079 -0.808 . . . . 0.0 111.079 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.407 HD12 ' N ' ' A' ' 5' ' ' LEU . 11.2 mp 54.54 44.93 27.98 Favored 'General case' 0 CA--C 1.53 0.177 0 CA-C-O 121.261 0.553 . . . . 0.0 109.844 -179.887 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.4 mt-30 -64.09 -39.45 94.08 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.596 179.773 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 55.52 50.93 13.6 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.842 179.781 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.415 ' O ' ' O ' ' A' ' 9' ' ' GLU . 59.5 mtpt -62.26 -40.09 95.06 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.962 0.41 . . . . 0.0 110.166 179.592 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.415 ' O ' ' O ' ' A' ' 8' ' ' LYS . 98.8 mt-10 39.08 -162.21 0.0 OUTLIER 'General case' 0 CA--C 1.536 0.405 0 CA-C-N 115.977 -0.556 . . . . 0.0 111.155 179.687 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -72.57 -0.38 12.69 Favored 'General case' 0 C--O 1.231 0.107 0 CA-C-N 116.556 -0.293 . . . . 0.0 111.024 -179.892 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -60.97 -39.06 88.14 Favored 'General case' 0 C--N 1.328 -0.335 0 C-N-CA 120.942 -0.303 . . . . 0.0 110.717 -179.619 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 61.5 tp -60.51 -44.28 96.18 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.861 0.362 . . . . 0.0 110.112 179.768 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.65 -41.98 98.26 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.474 -179.884 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.46 -40.02 92.96 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.676 -179.842 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 89.8 mt -63.31 -39.54 94.85 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.312 179.912 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.65 -44.31 96.56 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.646 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 66.9 t0 -60.09 -38.93 84.4 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.733 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -59.86 -37.72 80.1 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.21 -179.41 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -59.37 -44.72 92.68 Favored 'General case' 0 C--N 1.329 -0.306 0 C-N-CA 120.84 -0.344 . . . . 0.0 110.772 -179.281 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.521 ' CD2' ' N ' ' A' ' 20' ' ' LEU . 2.8 mm? -63.57 -39.52 94.6 Favored 'General case' 0 C--N 1.33 -0.265 0 C-N-CA 120.746 -0.382 . . . . 0.0 110.305 179.413 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 3.2 mmmm -61.79 -40.19 94.34 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.482 179.9 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.6 ttp180 -61.49 -43.62 98.54 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.686 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.2 mt -63.5 -39.13 93.62 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.219 -179.415 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 28.7 m120 -61.2 -39.97 92.2 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.495 -0.321 . . . . 0.0 111.126 -179.273 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 96.4 mt-10 54.97 -120.29 1.6 Allowed 'General case' 0 C--N 1.327 -0.413 0 CA-C-O 120.864 0.364 . . . . 0.0 110.745 179.861 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 -65.77 -26.24 67.62 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.184 -179.694 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -58.7 -43.41 90.02 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.431 -0.35 . . . . 0.0 110.867 -179.11 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 54.9 t-80 -60.12 -46.03 91.01 Favored 'General case' 0 C--N 1.327 -0.375 0 C-N-CA 120.768 -0.373 . . . . 0.0 110.562 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -60.97 -43.31 98.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.506 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.33 -46.38 90.1 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.604 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.46 -39.38 90.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.545 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.68 -43.84 97.24 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.23 -179.911 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 32.2 mmt180 -63.23 -39.58 95.01 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.366 179.709 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.68 -42.39 98.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.444 -179.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.37 -39.96 92.56 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.576 -179.899 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.69 -42.29 98.73 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.396 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 95.2 mtt-85 -62.66 -39.59 94.38 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.563 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 40.0 ttmt -61.06 -43.4 98.94 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.157 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.3 -39.94 92.31 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.609 -179.925 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.15 -44.69 96.93 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.372 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.64 -39.65 94.52 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.64 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.423 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 67.6 t0 -61.21 -43.22 99.23 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.593 -179.944 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 21.2 ttmm -60.87 -43.47 98.36 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.336 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.76 -39.69 94.93 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.491 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.43 -40.22 93.64 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.671 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.423 ' OD1' ' O ' ' A' ' 42' ' ' ASP . 8.7 m-20 -62.17 -39.21 91.9 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.739 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 27.7 mmtp -61.68 -39.5 91.63 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.647 -179.647 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 86.8 mt-30 57.13 10.54 0.85 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.067 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 96.8 mt-10 -65.32 -39.46 92.49 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.459 -0.337 . . . . 0.0 111.004 179.712 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 53.6 p-80 -63.08 -28.24 69.95 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.383 -0.371 . . . . 0.0 111.214 -179.479 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 84.2 mt -64.92 -39.33 93.34 Favored 'General case' 0 C--N 1.33 -0.273 0 C-N-CA 120.809 -0.356 . . . . 0.0 110.396 179.585 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.507 ' CG ' ' H ' ' A' ' 53' ' ' GLY . 35.1 t0 52.02 -157.72 0.13 Allowed 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.348 179.898 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.507 ' H ' ' CG ' ' A' ' 52' ' ' ASP . . . 82.06 2.1 90.48 Favored Glycine 0 CA--C 1.525 0.676 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -64.56 141.63 58.71 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.777 0.323 . . . . 0.0 110.534 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.8 mt -63.2 -39.74 95.49 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.634 -179.872 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 56.7 ttp180 -60.74 -44.54 96.55 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.317 -0.401 . . . . 0.0 110.743 -179.836 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 79.8 m-85 . . . . . 0 C--O 1.22 -0.48 0 CA-C-O 118.02 -0.99 . . . . 0.0 110.509 179.642 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.278 0 N-CA-C 109.549 -1.42 . . . . 0.0 109.549 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.0 t -61.14 -43.79 98.34 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-O 120.767 0.318 . . . . 0.0 110.541 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.409 ' HB1' HD23 ' A' ' 5' ' ' LEU . . . -61.33 -39.93 92.37 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.394 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.18 1.0 90.26 Favored Glycine 0 CA--C 1.527 0.807 0 N-CA-C 111.136 -0.786 . . . . 0.0 111.136 179.852 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.455 ' N ' ' CD2' ' A' ' 5' ' ' LEU . 3.7 mm? -74.3 142.53 45.21 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 120.782 0.325 . . . . 0.0 110.207 179.818 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.9 -39.96 96.11 Favored 'General case' 0 C--N 1.327 -0.395 0 CA-C-N 116.07 -0.513 . . . . 0.0 110.743 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 77.1 mm-40 -62.79 -39.29 93.8 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.647 -179.849 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 96.4 mttt 57.75 -115.04 0.83 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.515 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 59.9 mp0 -82.87 -10.08 59.0 Favored 'General case' 0 N--CA 1.464 0.254 0 CA-C-O 120.638 0.256 . . . . 0.0 110.964 -179.716 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.3 mmt-85 -63.22 -38.05 89.65 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.715 0.293 . . . . 0.0 110.522 -179.567 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 22.7 pt-20 -58.33 -20.92 47.2 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.455 -0.339 . . . . 0.0 111.309 -178.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 97.3 mt -64.96 -30.38 71.37 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 120.9 0.381 . . . . 0.0 110.367 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 72.1 mm-40 -61.39 -37.46 83.53 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.772 -179.917 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -59.92 -40.09 87.68 Favored 'General case' 0 C--N 1.327 -0.388 0 C-N-CA 120.908 -0.317 . . . . 0.0 110.636 -179.586 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.601 ' N ' HD12 ' A' ' 15' ' ' LEU . 8.9 mp -62.99 -39.28 94.26 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 120.846 0.355 . . . . 0.0 110.24 179.56 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.17 -43.37 95.88 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.299 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.32 -39.59 91.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.37 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.07 93.07 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.42 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -41.93 98.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.34 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -43.93 98.08 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.241 179.89 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -61.98 -39.65 92.9 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.524 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.8 -44.18 97.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.286 179.84 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 60.0 tp -62.36 -42.44 99.4 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.329 179.907 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 30.1 m120 -61.41 -38.46 87.18 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.671 -179.678 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 96.5 mt-10 58.61 45.96 15.35 Favored 'General case' 0 CA--C 1.532 0.282 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.146 179.78 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 98.8 mt-10 -61.57 -38.13 86.37 Favored 'General case' 0 N--CA 1.461 0.115 0 CA-C-O 120.804 0.335 . . . . 0.0 110.986 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 36.8 mmt180 -60.88 -39.26 88.56 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.893 -179.071 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 59.6 m170 -62.73 -39.81 95.25 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 120.842 0.354 . . . . 0.0 110.313 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.41 -39.52 91.03 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.623 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.05 -46.37 89.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.563 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.41 -39.47 90.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.556 -179.879 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -62.91 -39.45 94.57 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.575 179.704 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 76.7 mtp85 -63.27 -39.51 94.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.513 179.786 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.76 -39.61 94.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.297 -0.41 . . . . 0.0 110.531 179.621 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.08 92.81 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.663 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.7 mm-40 -63.1 -39.6 95.19 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.578 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.69 -39.72 94.87 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.572 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.9 -44.18 97.48 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.6 -40.74 95.87 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.72 -179.822 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 92.9 mt -63.35 -39.52 94.77 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.328 -0.396 . . . . 0.0 110.455 179.929 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 99.7 mt-10 -75.25 165.71 24.77 Favored 'General case' 0 CA--C 1.539 0.54 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.075 -179.804 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 42.5 t0 54.19 38.45 29.23 Favored 'General case' 0 C--N 1.341 0.222 0 C-N-CA 120.754 -0.378 . . . . 0.0 110.651 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.447 ' C ' ' N ' ' A' ' 45' ' ' ALA . 40.2 ttmt -61.45 -42.82 99.36 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-O 120.818 0.342 . . . . 0.0 110.161 179.814 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 2.6 pp -50.93 -11.71 0.09 Allowed 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.673 -179.827 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.447 ' N ' ' C ' ' A' ' 43' ' ' LYS . . . -61.31 -39.61 91.1 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.284 -0.417 . . . . 0.0 110.764 -179.885 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.1 m-20 -61.05 -39.2 88.92 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.761 -179.626 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 68.0 mttm 56.56 49.08 15.37 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.377 -0.374 . . . . 0.0 110.924 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 98.7 mm-40 -62.26 -40.2 95.42 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.396 -0.365 . . . . 0.0 110.455 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 99.6 mt-10 -72.44 140.15 48.15 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.625 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 55.9 p-80 -69.18 -18.54 63.93 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.617 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.7 -44.85 96.15 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.38 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 96.3 m-20 53.93 36.04 23.34 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.603 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -81.56 177.26 54.12 Favored Glycine 0 CA--C 1.526 0.759 0 N-CA-C 110.853 -0.899 . . . . 0.0 110.853 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.521 ' O ' ' N ' ' A' ' 56' ' ' ARG . . . -61.79 -40.1 94.04 Favored 'General case' 0 CA--C 1.527 0.071 0 CA-C-O 120.763 0.316 . . . . 0.0 110.568 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 82.6 mt 56.38 -80.39 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.526 -179.84 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.521 ' N ' ' O ' ' A' ' 54' ' ' ALA . 22.9 mmm180 -72.56 145.19 47.59 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.336 179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.5 t80 . . . . . 0 C--O 1.22 -0.471 0 CA-C-O 117.929 -1.034 . . . . 0.0 110.532 -179.955 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.309 0 N-CA-C 109.54 -1.424 . . . . 0.0 109.54 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 99.5 p -63.67 -23.26 67.3 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 120.822 0.344 . . . . 0.0 110.575 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.99 92.65 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.583 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.91 2.59 90.6 Favored Glycine 0 CA--C 1.525 0.717 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 82.7 mt -63.68 -39.6 94.74 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 120.7 0.286 . . . . 0.0 110.473 179.885 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 26.7 mp0 -63.61 -39.24 93.86 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.78 179.834 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 72.7 mm-40 -62.93 -38.54 91.43 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.808 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 97.2 mttt 56.28 37.07 28.48 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.448 -179.77 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 60.4 mp0 46.08 29.32 0.76 Allowed 'General case' 0 C--O 1.233 0.187 0 CA-C-N 116.522 -0.308 . . . . 0.0 110.472 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 95.4 mtm-85 53.09 35.8 20.61 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.304 -0.407 . . . . 0.0 111.143 179.573 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 14.2 mm-40 -64.14 -39.09 93.29 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.469 -0.332 . . . . 0.0 110.537 179.457 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.591 HD22 ' N ' ' A' ' 12' ' ' LEU . 3.4 mm? -62.35 -40.39 96.24 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.465 -179.79 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.13 -42.27 99.08 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.423 -0.353 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.07 -43.41 98.93 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.69 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.97 -39.7 95.48 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.387 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -60.58 -44.52 96.11 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.57 -39.79 92.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.532 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.41 -40.02 92.89 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.547 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.48 -39.67 94.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.663 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.22 -44.48 97.21 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.302 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 64.9 tttp -60.57 -43.88 96.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.32 -179.862 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 44.0 ttm180 -60.83 -44.02 97.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.463 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.6 mt -63.12 -38.85 92.81 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.613 179.89 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . 0.519 ' OD1' ' ND1' ' A' ' 28' ' ' HIS . 66.0 t30 -60.08 -39.73 87.1 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.598 -179.55 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 98.0 mt-10 55.99 -163.65 0.15 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.459 -179.839 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 79.9 mm-40 -102.01 -1.79 31.02 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-O 120.639 0.256 . . . . 0.0 110.797 -179.922 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.443 ' HE ' ' CE1' ' A' ' 28' ' ' HIS . 41.5 ptt180 -62.6 -30.1 71.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.759 0.314 . . . . 0.0 110.999 -179.574 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.519 ' ND1' ' OD1' ' A' ' 24' ' ' ASN . 70.0 m80 -64.64 -39.57 93.93 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.351 -0.386 . . . . 0.0 110.487 179.758 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.0 t0 -61.09 -42.42 98.48 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.531 179.746 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.2 -45.8 91.93 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.593 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.08 -39.76 91.14 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.372 -0.376 . . . . 0.0 110.558 -179.892 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.12 -39.39 94.54 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.513 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 77.7 ttt180 -60.56 -43.8 96.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.58 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.36 -42.44 98.7 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.32 -40.09 92.93 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.521 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -61.69 -42.09 98.46 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.127 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -62.45 -39.72 94.3 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.366 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.57 -43.89 96.8 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.289 179.848 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.45 90.8 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.64 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 62.5 tp -60.43 -46.18 90.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.285 -179.747 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -63.35 -40.58 97.68 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.506 179.777 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -63.42 -22.17 66.72 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.171 -179.501 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.484 ' C ' ' H ' ' A' ' 45' ' ' ALA . 39.4 ttpt -56.22 129.62 40.98 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-O 120.845 0.355 . . . . 0.0 111.12 -179.243 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 77.9 mt 53.63 6.32 0.08 Allowed 'General case' 0 N--CA 1.463 0.185 0 CA-C-N 115.959 -0.564 . . . . 0.0 111.237 179.527 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . 0.484 ' H ' ' C ' ' A' ' 43' ' ' LYS . . . -60.98 -40.36 93.13 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.719 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.433 ' OD1' ' O ' ' A' ' 48' ' ' GLN . 67.3 t0 -87.37 105.49 17.3 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.587 -179.94 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.3 tttm -60.76 -44.26 96.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.324 179.898 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.433 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 25.7 pt20 -154.35 158.25 39.8 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.55 179.927 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 80.5 mm-40 -71.89 145.2 48.69 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.542 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 56.0 p-80 -68.78 -16.06 63.69 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.566 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.4 -44.2 97.55 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.345 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 96.4 m-20 54.24 37.33 27.08 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.53 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -80.59 177.93 54.16 Favored Glycine 0 CA--C 1.528 0.891 0 N-CA-C 110.88 -0.888 . . . . 0.0 110.88 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.82 143.15 58.07 Favored 'General case' 0 C--N 1.333 -0.143 0 CA-C-O 120.845 0.355 . . . . 0.0 110.666 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 76.1 mt -83.7 -168.77 2.25 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.193 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 58.5 ttp180 -60.78 -43.39 98.15 Favored 'General case' 0 C--O 1.231 0.095 0 C-N-CA 120.87 -0.332 . . . . 0.0 110.572 -179.93 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . 0.477 ' OXT' ' CD1' ' A' ' 57' ' ' TYR . 51.6 p90 . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.018 -0.991 . . . . 0.0 110.405 179.831 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.295 0 N-CA-C 109.544 -1.422 . . . . 0.0 109.544 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 68.3 m -74.61 159.23 32.41 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 120.825 0.345 . . . . 0.0 110.272 179.759 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -59.8 -37.36 78.9 Favored 'General case' 0 C--N 1.324 -0.501 0 CA-C-N 116.068 -0.514 . . . . 0.0 109.836 179.714 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.49 3.27 90.67 Favored Glycine 0 CA--C 1.526 0.722 0 N-CA-C 111.076 -0.81 . . . . 0.0 111.076 179.872 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.81 -40.15 95.95 Favored 'General case' 0 C--N 1.329 -0.303 0 C-N-CA 120.881 -0.328 . . . . 0.0 110.558 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 19.2 pm0 -69.84 -26.11 64.07 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.413 -0.358 . . . . 0.0 111.379 -179.766 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.4 mt-10 -64.83 -39.94 94.39 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 120.923 0.392 . . . . 0.0 110.55 179.668 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 57.0 mtpt 55.86 14.66 1.42 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.0 -0.545 . . . . 0.0 111.088 179.586 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 94.9 mt-10 -65.61 -39.27 91.34 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-O 120.738 0.304 . . . . 0.0 110.667 179.357 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 90.7 mtm180 -62.25 -39.62 93.49 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.68 -179.831 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.64 -43.07 99.55 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.049 -179.911 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.57 -44.64 96.65 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.271 179.873 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -62.43 -40.42 96.49 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.53 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 67.1 t0 -60.57 -41.1 93.93 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.701 -179.763 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 91.0 mt -61.88 -39.93 93.64 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.59 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.51 -39.56 93.93 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.434 -0.348 . . . . 0.0 110.617 179.778 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 67.5 t0 -61.14 -43.31 99.07 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.552 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.42 -39.87 92.36 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.702 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.44 -39.85 94.67 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.669 -179.857 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 91.8 mt -62.88 -39.58 94.91 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.396 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 37.6 mmtm -62.2 -39.68 93.55 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.315 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.93 -43.3 98.83 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.572 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 91.1 mt -62.67 -39.37 93.71 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.588 -179.818 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 28.7 m120 -61.49 -39.26 90.29 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.722 -179.763 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 95.6 mt-10 56.4 -151.19 0.41 Allowed 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.276 -0.42 . . . . 0.0 110.257 -179.82 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.406 ' OE1' ' N ' ' A' ' 26' ' ' GLU . 58.6 mp0 -82.35 176.76 9.18 Favored 'General case' 0 CA--C 1.534 0.341 0 N-CA-C 110.138 -0.319 . . . . 0.0 110.138 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 9.5 ptp85 -65.61 -21.94 66.62 Favored 'General case' 0 C--N 1.34 0.175 0 C-N-CA 120.837 -0.345 . . . . 0.0 110.725 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 74.2 m80 -62.88 -39.85 95.72 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.536 -179.775 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.27 -43.01 99.57 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.569 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.28 -46.55 89.46 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.52 -39.87 92.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.404 -0.362 . . . . 0.0 110.461 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 64.5 tttm -60.98 -44.65 97.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.264 179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . . . . . . . . . 90.2 mtm180 -63.82 -39.28 93.86 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.618 179.688 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.11 -43.76 98.39 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.238 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.73 -40.18 94.19 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.728 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 77.2 mm-40 -63.15 -39.96 96.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.927 -179.72 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.0 ttp180 -61.04 -43.88 98.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.458 -0.337 . . . . 0.0 110.653 -179.781 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.3 mttt -62.23 -39.71 93.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.325 -0.398 . . . . 0.0 110.649 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.38 -40.39 94.18 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.622 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 91.0 mt -62.85 -39.77 95.42 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.482 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.63 -39.75 94.81 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.617 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.489 ' CG ' ' H ' ' A' ' 43' ' ' LYS . 35.9 t0 -77.9 -166.87 0.86 Allowed 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.449 -179.864 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.489 ' H ' ' CG ' ' A' ' 42' ' ' ASP . 68.4 mttm 54.36 39.53 31.01 Favored 'General case' 0 C--O 1.232 0.169 0 CA-C-O 120.865 0.364 . . . . 0.0 110.536 -179.849 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 61.2 tp -143.33 -44.71 0.29 Allowed 'General case' 0 N--CA 1.463 0.218 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.128 179.895 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.55 -39.92 92.85 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.596 -179.923 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.443 ' OD1' ' NE2' ' A' ' 50' ' ' HIS . 66.9 t0 -85.97 106.33 17.07 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.673 -179.822 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.525 ' O ' ' CE1' ' A' ' 50' ' ' HIS . 68.9 mttm -73.61 143.35 46.39 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.721 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.408 ' CB ' ' OE1' ' A' ' 49' ' ' GLU . 98.5 mt-30 -84.92 161.34 19.87 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.479 179.923 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.408 ' OE1' ' CB ' ' A' ' 48' ' ' GLN . 49.5 mp0 56.94 57.51 4.6 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.708 -179.744 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.525 ' CE1' ' O ' ' A' ' 47' ' ' LYS . 92.5 m-70 -61.77 -39.94 93.42 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.477 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -81.35 -169.36 2.24 Favored 'General case' 0 CA--C 1.535 0.366 0 N-CA-C 109.767 -0.457 . . . . 0.0 109.767 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 8.7 m-20 -61.78 -39.78 92.88 Favored 'General case' 0 C--O 1.231 0.131 0 CA-C-O 120.799 0.333 . . . . 0.0 110.584 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.9 2.35 90.53 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.836 -0.906 . . . . 0.0 110.836 -179.926 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.37 -39.95 92.54 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.811 0.339 . . . . 0.0 110.574 -179.893 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.8 tp -60.93 -44.51 97.1 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.351 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 44.0 ttm180 -65.65 131.65 46.88 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.512 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 89.5 t80 . . . . . 0 C--O 1.22 -0.484 0 CA-C-O 118.045 -0.978 . . . . 0.0 110.399 179.976 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.307 0 N-CA-C 109.572 -1.411 . . . . 0.0 109.572 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 74.6 m -62.0 -40.38 95.45 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 120.826 0.346 . . . . 0.0 110.52 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -61.17 -41.25 96.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.52 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.47 -0.61 87.64 Favored Glycine 0 CA--C 1.527 0.832 0 N-CA-C 111.039 -0.824 . . . . 0.0 111.039 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 60.2 tp -141.21 124.09 16.21 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-O 120.857 0.36 . . . . 0.0 110.207 179.821 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.4 tt0 -63.28 -39.65 95.19 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.079 -0.51 . . . . 0.0 110.99 -179.925 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -62.6 -39.75 94.76 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.263 -179.394 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -60.9 -42.99 99.09 Favored 'General case' 0 C--N 1.329 -0.319 0 C-N-CA 120.765 -0.374 . . . . 0.0 110.396 -179.839 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.7 mt-10 -78.05 -172.92 2.93 Favored 'General case' 0 CA--C 1.532 0.26 0 CA-C-N 116.289 -0.414 . . . . 0.0 110.342 179.824 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 96.2 mtm-85 -131.42 149.13 52.66 Favored 'General case' 0 N--CA 1.466 0.371 0 CA-C-O 120.815 0.34 . . . . 0.0 110.362 -179.912 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 72.6 mm-40 -63.81 -39.43 94.22 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.539 179.646 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 90.8 mt -62.7 -39.72 94.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.368 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.91 -42.34 98.97 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.365 179.923 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.52 -39.64 91.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.612 179.907 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.2 -44.63 96.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.282 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -60.9 -43.86 97.93 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.229 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.74 -39.61 92.17 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.551 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.36 -39.95 92.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.645 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 78.1 mm-40 -62.83 -39.85 95.61 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.594 -179.864 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 92.3 mt -63.22 -39.51 94.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.455 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.76 -44.05 97.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.376 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 43.6 ttm180 -60.69 -44.08 96.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.427 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.95 -39.58 95.07 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.417 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . . . . . . . . . 65.6 t30 -61.19 -41.1 96.22 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.652 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.99 -41.63 98.26 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.508 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 98.7 mt-10 -62.15 -39.21 91.85 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.744 -179.843 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 94.3 mtm-85 56.11 30.03 15.65 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.475 -179.756 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.98 -46.38 90.99 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.913 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.18 -40.01 92.32 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.344 -0.389 . . . . 0.0 111.038 -179.559 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 74.1 m80 -63.61 -39.57 94.71 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.353 -0.385 . . . . 0.0 110.493 -179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.53 -39.71 92.03 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.584 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.65 -44.14 96.78 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.318 179.922 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . 0.613 ' NH2' ' NH1' ' A' ' 37' ' ' ARG . 71.2 ttp85 -60.59 -44.46 96.23 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.477 179.913 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.2 -41.73 98.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.229 179.778 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.16 -38.87 87.99 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.691 179.913 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.25 -41.42 93.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.657 -179.678 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.613 ' NH1' ' NH2' ' A' ' 33' ' ' ARG . 99.4 mtt180 -61.9 -39.62 92.61 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.789 0.328 . . . . 0.0 110.643 -179.9 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.33 -39.53 93.37 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.396 -0.365 . . . . 0.0 110.334 179.771 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.09 -39.3 89.43 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.483 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 59.8 tp -60.73 -41.95 96.35 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.472 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 77.4 mm-40 -61.54 -39.85 92.57 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.315 -0.402 . . . . 0.0 110.707 -179.619 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . 0.526 ' CG ' ' H ' ' A' ' 43' ' ' LYS . 38.3 t0 44.97 -152.29 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.642 -0.254 . . . . 0.0 110.4 179.627 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.526 ' H ' ' CG ' ' A' ' 42' ' ' ASP . 44.8 mmtm 60.49 47.69 8.36 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-O 120.729 0.299 . . . . 0.0 110.684 179.84 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 37.5 mt 60.79 3.67 0.66 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.056 179.514 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -60.81 -38.99 87.26 Favored 'General case' 0 C--N 1.324 -0.527 0 CA-C-O 121.002 0.429 . . . . 0.0 110.297 179.732 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 97.9 m-20 -60.98 -39.18 88.67 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.924 -0.58 . . . . 0.0 111.249 -179.612 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.527 ' O ' ' CD2' ' A' ' 50' ' ' HIS . 73.3 mmtt 56.73 36.91 28.36 Favored 'General case' 0 C--N 1.331 -0.221 0 N-CA-C 109.956 -0.387 . . . . 0.0 109.956 -179.403 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 25.5 pt20 -96.65 1.8 51.5 Favored 'General case' 0 N--CA 1.464 0.264 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.504 179.838 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 77.3 mm-40 -62.44 -39.4 93.22 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.707 -179.007 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.527 ' CD2' ' O ' ' A' ' 47' ' ' LYS . 33.5 p80 -64.96 -22.53 67.01 Favored 'General case' 0 C--N 1.33 -0.266 0 C-N-CA 120.826 -0.349 . . . . 0.0 111.543 -179.263 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 91.6 mt 42.54 18.34 0.01 OUTLIER 'General case' 0 N--CA 1.465 0.296 0 C-N-CA 121.063 -0.255 . . . . 0.0 110.991 179.632 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.52 ' N ' ' O ' ' A' ' 50' ' ' HIS . 98.3 m-20 -61.75 -40.15 94.11 Favored 'General case' 0 C--N 1.33 -0.277 0 C-N-CA 120.882 -0.327 . . . . 0.0 110.943 -179.566 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 167.47 -173.6 42.56 Favored Glycine 0 CA--C 1.529 0.926 0 N-CA-C 110.902 -0.879 . . . . 0.0 110.902 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 57.6 39.85 27.26 Favored 'General case' 0 C--O 1.231 0.117 0 CA-C-O 120.755 0.312 . . . . 0.0 110.699 179.931 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.6 mt -62.95 -39.71 95.46 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.297 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 59.9 ttp180 -100.11 125.87 46.27 Favored 'General case' 0 N--CA 1.464 0.247 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.364 179.855 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.9 t80 . . . . . 0 C--O 1.221 -0.421 0 CA-C-O 118.042 -0.98 . . . . 0.0 110.459 179.945 . . . . . . . . 0 0 . 1 stop_ save_