data_6bzk_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 6bzk _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 ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.782 0.325 . . . . 0.0 110.748 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.15 -39.55 93.0 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.038 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 86.9 mtm180 -62.86 -39.81 95.55 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 120.643 -0.423 . . . . 0.0 110.576 179.82 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.6 -39.45 93.8 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.517 179.738 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.12 -39.99 92.09 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.537 -179.917 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.15 -44.66 96.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.218 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.89 -42.26 98.87 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.388 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.23 -42.86 99.34 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.544 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.53 -44.11 96.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.246 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.65 -39.69 94.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.264 179.615 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.549 179.979 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.46 0.071 0 CA-C-O 120.84 0.352 . . . . 0.0 110.637 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 60.7 mp0 -61.82 -39.07 90.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.108 -0.497 . . . . 0.0 110.645 -179.62 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 61.9 ttp180 -60.04 -44.13 94.88 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.771 0.319 . . . . 0.0 110.334 -179.727 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 mttp -62.28 -39.78 94.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.349 -0.387 . . . . 0.0 110.478 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -39.89 92.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.666 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.0 mt -63.68 -39.61 94.74 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.438 179.878 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.72 -39.52 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.61 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.4 -43.85 98.16 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.73 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -62.98 -39.86 95.98 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.624 179.804 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.3 tp -61.7 -44.39 97.02 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.353 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.63 179.902 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.162 0 CA-C-O 120.861 0.362 . . . . 0.0 110.644 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.95 -39.29 94.18 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.833 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.8 tmt_? -60.36 -44.04 95.97 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.272 -179.829 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -62.28 -39.87 94.39 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.514 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -40.24 94.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.38 -44.7 96.72 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.251 -0.432 . . . . 0.0 110.332 -179.899 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.33 98.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.418 -179.865 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.53 98.73 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.58 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.27 -39.48 94.72 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.595 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.72 -39.67 94.86 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.433 179.737 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.46 179.948 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.78 0.324 . . . . 0.0 110.428 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -62.11 -42.28 99.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.318 179.875 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.85 -43.62 98.08 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.492 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.65 -44.05 96.88 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.233 -0.439 . . . . 0.0 110.578 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.19 -40.19 92.99 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.51 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.44 -44.39 97.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.65 -42.51 99.0 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.125 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.594 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 62.6 mttp -63.08 -39.62 95.24 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.598 179.688 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.64 -39.71 95.04 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.423 179.674 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.333 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.598 179.979 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.058 0 CA-C-O 120.826 0.346 . . . . 0.0 110.327 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.83 -42.03 98.53 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.384 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 82.0 mtp180 -63.38 -39.62 95.02 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.545 179.745 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.25 -39.76 93.93 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.555 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.33 -40.04 92.78 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.58 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.65 -39.7 95.01 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.388 179.702 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.73 -39.67 94.85 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.566 179.656 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.13 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.664 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.77 -44.08 97.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.61 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.29 -44.78 96.66 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.39 -0.368 . . . . 0.0 110.311 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.547 179.987 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.143 0 CA-C-O 120.614 0.245 . . . . 0.0 111.114 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -59.5 -43.87 93.25 Favored 'General case' 0 C--N 1.33 -0.278 0 C-N-CA 120.881 -0.328 . . . . 0.0 110.625 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 12.6 mpt_? -62.18 -39.57 93.14 Favored 'General case' 0 C--N 1.33 -0.27 0 C-N-CA 120.815 -0.354 . . . . 0.0 110.232 179.67 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.48 -44.13 96.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.621 -179.879 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.09 92.83 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.463 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.33 -44.2 97.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.43 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.47 -42.52 98.91 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.518 -179.887 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.14 -43.39 98.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.648 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 55.9 mtmt -63.0 -39.45 94.81 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.505 179.845 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.21 -44.72 96.82 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.333 -179.825 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.28 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.56 179.959 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.102 0 CA-C-O 120.698 0.285 . . . . 0.0 110.689 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.37 -42.12 98.2 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.417 -179.927 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -63.25 -39.46 94.66 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.33 179.823 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -62.27 -39.59 93.43 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.384 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.39 -39.96 92.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.535 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.19 -44.59 97.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.306 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 72.9 mm-40 -63.75 -39.62 94.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.608 179.657 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.7 98.46 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.646 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.33 -39.43 94.53 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.5 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.43 -44.06 97.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.257 -0.428 . . . . 0.0 110.049 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.364 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.446 179.865 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.074 0 CA-C-O 120.725 0.298 . . . . 0.0 110.714 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.71 -39.39 94.2 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.441 179.638 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.57 -43.71 96.99 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.7 -43.98 97.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.391 179.884 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.22 -39.8 91.61 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.498 179.904 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -60.89 -44.48 97.05 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -42.32 98.82 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.284 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.3 -42.97 99.55 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.586 179.864 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.91 -43.25 98.8 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.146 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.44 -40.01 96.01 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.286 -0.415 . . . . 0.0 110.251 179.685 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.442 179.822 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.946 0.403 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -61.57 -39.87 92.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.042 -0.526 . . . . 0.0 110.671 -179.916 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 76.8 ttt180 -59.71 -44.57 93.66 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.366 -0.379 . . . . 0.0 110.481 -179.652 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -62.46 -39.6 93.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.521 179.684 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.79 91.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.506 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.4 tp -60.79 -44.25 97.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.293 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 73.4 mm-40 -63.52 -39.52 94.64 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.415 179.632 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.17 -42.51 98.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.533 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -62.81 -39.28 93.81 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.626 179.806 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 62.0 tp -63.16 -43.9 96.98 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.447 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.246 0 CA-C-N 116.04 -0.527 . . . . 0.0 112.113 -179.129 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.784 0.326 . . . . 0.0 110.518 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -63.41 -39.35 94.26 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.606 179.721 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -62.98 -39.53 94.99 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.454 179.801 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 3.4 mmmm -61.97 -39.65 92.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.674 -179.869 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.43 -40.28 93.88 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.613 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.9 -39.39 94.07 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.435 179.681 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.72 -42.27 98.73 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.52 -179.808 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.33 -39.93 92.34 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.363 -0.381 . . . . 0.0 110.681 -179.84 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -61.1 -44.52 97.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.247 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.6 mt -64.57 -38.91 92.66 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.448 179.675 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.308 0 CA-C-N 115.987 -0.552 . . . . 0.0 111.275 -179.662 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . 0.416 ' H3 ' ' H ' ' A' ' 2' ' ' SER . . . . . . . . 0 N--CA 1.491 2.351 0 N-CA-C 109.537 -1.425 . . . . 0.0 109.537 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.416 ' H ' ' H3 ' ' A' ' 1' ' ' GLY . 99.1 p -63.57 -23.05 67.23 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.79 0.329 . . . . 0.0 110.556 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.63 -44.09 96.77 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.56 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 55.9 p -80.25 158.84 26.08 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.619 179.739 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.4 HG22 ' H ' ' A' ' 7' ' ' GLU . 97.0 mt -62.95 -46.42 96.37 Favored 'Isoleucine or valine' 0 CA--C 1.532 0.283 0 CA-C-N 116.143 -0.48 . . . . 0.0 111.723 -178.772 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 95.3 mt-30 47.21 35.19 3.5 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 120.743 0.306 . . . . 0.0 111.211 -179.78 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.4 ' H ' HG22 ' A' ' 5' ' ' ILE . 78.0 mm-40 46.76 31.55 1.47 Allowed 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.251 -0.432 . . . . 0.0 111.892 179.205 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.8 mtmt -63.65 -39.45 94.37 Favored 'General case' 0 C--N 1.331 -0.236 0 C-N-CA 120.456 -0.498 . . . . 0.0 110.549 179.09 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.454 ' O ' ' O ' ' A' ' 12' ' ' LEU . 77.3 mm-40 -63.19 -40.01 96.29 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.39 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.475 ' NE2' ' NZ ' ' A' ' 13' ' ' LYS . 72.2 tp60 -64.08 -41.2 97.4 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-O 120.888 0.375 . . . . 0.0 110.638 179.885 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.6 tp10 -62.73 -44.78 95.33 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.282 -179.289 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.454 ' O ' ' O ' ' A' ' 9' ' ' GLU . 86.1 mt -119.23 136.52 54.17 Favored 'General case' 0 N--CA 1.47 0.569 0 CA-C-O 120.91 0.386 . . . . 0.0 111.029 -179.298 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.475 ' NZ ' ' NE2' ' A' ' 10' ' ' GLN . 64.6 mttp -130.0 154.76 47.07 Favored 'General case' 0 N--CA 1.466 0.334 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.43 179.511 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -60.88 -38.1 84.44 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.952 -179.532 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 61.0 tp -59.45 -45.72 90.78 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.519 -0.309 . . . . 0.0 110.427 -179.448 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 36.7 mtmm -79.67 145.49 32.97 Favored 'General case' 0 C--N 1.33 -0.279 0 C-N-CA 120.872 -0.331 . . . . 0.0 110.502 179.649 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 34.2 t0 -159.33 159.92 34.49 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.48 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 53.7 p30 -85.31 2.13 45.41 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.62 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.8 t -61.91 -44.78 99.36 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.298 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.67 -42.41 98.88 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.408 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.63 -39.7 95.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.316 179.64 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.99 -42.32 99.01 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.333 179.905 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 95.2 mtt-85 -62.63 -39.63 94.45 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.521 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.32 -44.54 97.03 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.235 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -62.89 131.73 49.74 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.334 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 33.0 m120 -98.62 135.39 40.21 Favored 'General case' 0 N--CA 1.464 0.249 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.518 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -139.75 133.57 30.66 Favored 'General case' 0 N--CA 1.464 0.262 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.251 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 95.7 mtt-85 -69.95 143.78 52.57 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.532 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 97.7 m-70 -136.07 147.83 48.04 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.514 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . 0.525 ' OD1' ' ND1' ' A' ' 31' ' ' HIS . 56.7 p30 -88.76 6.23 39.74 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.585 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.525 ' ND1' ' OD1' ' A' ' 30' ' ' ASP . 56.2 p-80 -154.46 162.24 41.26 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.464 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 32.6 t0 -119.24 6.01 11.22 Favored 'General case' 0 N--CA 1.468 0.439 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.511 -179.888 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 16.2 tm-20 -62.64 -40.44 97.02 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.78 -179.884 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.08 -41.97 97.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.572 -179.702 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.2 -38.86 88.07 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.748 -179.912 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.15 -39.55 93.0 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.038 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 86.9 mtm180 -62.86 -39.81 95.55 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 120.643 -0.423 . . . . 0.0 110.576 179.82 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.6 -39.45 93.8 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.517 179.738 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.12 -39.99 92.09 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.537 -179.917 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.15 -44.66 96.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.218 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.89 -42.26 98.87 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.388 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.23 -42.86 99.34 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.544 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.53 -44.11 96.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.246 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.65 -39.69 94.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.264 179.615 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.49 -39.9 92.63 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.549 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.52 -39.5 91.24 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.584 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.8 tttm -85.28 104.05 14.78 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.978 0.418 . . . . 0.0 109.965 179.773 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 26.4 pt20 -158.18 161.42 37.85 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.579 179.859 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.41 -39.24 93.98 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.847 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 73.8 t60 59.29 45.79 13.6 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.56 -179.799 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 63.0 tp -101.26 119.0 38.11 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 116.203 -0.453 . . . . 0.0 109.982 179.925 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 53.4 t0 53.36 38.78 28.67 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.616 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.66 2.19 90.44 Favored Glycine 0 CA--C 1.526 0.731 0 N-CA-C 110.921 -0.871 . . . . 0.0 110.921 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 53.23 28.39 7.08 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.716 0.293 . . . . 0.0 110.504 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.2 mt -62.94 -39.72 95.45 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.378 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 89.9 mtm180 -62.42 -40.46 96.62 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.511 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.7 t80 . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 117.984 -1.008 . . . . 0.0 110.45 179.991 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.329 0 N-CA-C 109.511 -1.436 . . . . 0.0 109.511 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 83.4 p -71.1 161.39 31.21 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 120.848 0.356 . . . . 0.0 110.615 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -62.12 -39.51 92.76 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.765 -179.925 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 68.8 p -80.3 162.03 24.78 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.782 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 46.0 pt -100.24 8.89 8.33 Favored 'Isoleucine or valine' 0 C--O 1.232 0.157 0 CA-C-N 116.042 -0.526 . . . . 0.0 110.711 -179.922 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 76.5 mt-30 -63.51 -39.61 94.88 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.872 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.6 mt-10 -63.09 -40.21 96.97 Favored 'General case' 0 C--N 1.329 -0.307 0 C-N-CA 120.771 -0.372 . . . . 0.0 110.703 179.839 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.9 mtmt -63.48 -39.51 94.64 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.453 179.546 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.57 -39.44 94.39 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.615 179.639 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 96.6 mm-40 -64.17 -39.56 94.27 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.243 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.418 ' C ' ' N ' ' A' ' 13' ' ' LYS . 98.6 mt-10 -62.63 -39.66 94.51 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.517 179.934 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.9 tp 45.38 20.48 0.05 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.396 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.418 ' N ' ' C ' ' A' ' 11' ' ' GLU . 57.1 tptt -87.78 125.83 34.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.008 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 82.8 m-20 54.59 38.72 30.37 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.691 -179.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 61.8 tp -101.64 122.92 44.78 Favored 'General case' 0 N--CA 1.465 0.311 0 N-CA-C 109.99 -0.374 . . . . 0.0 109.99 -179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 48.4 mmtm -91.8 -4.45 54.89 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.289 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 65.4 t0 -84.4 75.74 10.21 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 120.879 0.371 . . . . 0.0 110.529 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 98.5 m-20 -93.63 -0.09 56.29 Favored 'General case' 0 N--CA 1.465 0.284 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.709 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.2 m -74.94 -24.89 18.2 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-O 120.812 0.339 . . . . 0.0 110.441 179.793 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -62.09 -41.62 98.38 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.555 179.92 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.2 mt -63.72 -39.72 94.99 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.342 179.694 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 77.9 mm-40 -62.89 -39.54 94.8 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.593 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.68 -43.63 97.49 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.42 -179.884 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.36 -44.3 97.41 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.28 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.3 mtpp -71.4 145.02 49.6 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.606 179.9 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 98.7 m-20 -90.49 -0.0 57.49 Favored 'General case' 0 N--CA 1.464 0.232 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.566 -179.863 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 22.0 tp10 66.94 14.31 9.79 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.673 179.534 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 90.1 mtm180 -62.91 -39.52 94.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.758 0.314 . . . . 0.0 110.601 179.809 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 99.1 m-70 -72.21 144.85 48.34 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.622 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 37.4 t70 -61.34 -43.47 98.82 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.633 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 53.8 p-80 -156.48 162.83 39.94 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.548 -179.863 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.67 142.95 57.86 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.705 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 23.4 pm0 -65.45 -21.05 66.61 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.028 179.873 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . 0.526 ' OE1' ' NH1' ' A' ' 37' ' ' ARG . 98.1 mt-10 54.15 33.13 17.25 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.264 -0.426 . . . . 0.0 110.74 179.867 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.7 -39.11 90.34 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.319 -0.4 . . . . 0.0 110.637 179.837 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 60.7 mp0 -61.82 -39.07 90.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.108 -0.497 . . . . 0.0 110.645 -179.62 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . 0.526 ' NH1' ' OE1' ' A' ' 34' ' ' GLU . 61.9 ttp180 -60.04 -44.13 94.88 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.771 0.319 . . . . 0.0 110.334 -179.727 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 mttp -62.28 -39.78 94.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.349 -0.387 . . . . 0.0 110.478 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -39.89 92.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.666 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.0 mt -63.68 -39.61 94.74 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.438 179.878 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.72 -39.52 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.61 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.4 -43.85 98.16 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.73 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -62.98 -39.86 95.98 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.624 179.804 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.3 tp -61.7 -44.39 97.02 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.353 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.6 91.54 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.63 179.902 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -68.6 164.88 20.43 Favored 'General case' 0 CA--C 1.538 0.515 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.136 -179.836 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 63.7 mttp 55.4 41.72 30.75 Favored 'General case' 0 C--N 1.343 0.312 0 C-N-CA 120.776 -0.369 . . . . 0.0 110.658 -179.902 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 64.5 tt0 -136.94 130.05 31.01 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.253 179.827 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 24.4 pt-20 -165.13 27.57 0.06 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.725 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 97.6 m-70 -134.88 148.53 50.13 Favored 'General case' 0 N--CA 1.465 0.306 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.586 -179.862 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.0 mt -63.55 -39.46 94.46 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.212 179.696 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.39 -39.43 90.65 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.373 179.842 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -60.82 -39.0 96.2 Favored Glycine 0 CA--C 1.531 1.07 0 N-CA-C 110.845 -0.902 . . . . 0.0 110.845 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.11 -39.54 95.0 Favored 'General case' 0 CA--C 1.531 0.22 0 O-C-N 122.749 -0.266 . . . . 0.0 111.627 -179.654 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 89.9 mt -62.04 -43.21 99.32 Favored 'General case' 0 C--N 1.33 -0.25 0 N-CA-C 111.917 0.34 . . . . 0.0 111.917 -178.428 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 17.8 ptm180 -75.3 -14.95 60.53 Favored 'General case' 0 C--N 1.329 -0.295 0 C-N-CA 120.726 -0.389 . . . . 0.0 110.973 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 83.8 t80 . . . . . 0 C--O 1.22 -0.458 0 CA-C-O 118.104 -0.951 . . . . 0.0 111.07 -179.822 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.273 0 N-CA-C 109.536 -1.426 . . . . 0.0 109.536 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.1 t -150.63 145.09 25.65 Favored 'General case' 0 C--O 1.232 0.157 0 CA-C-O 120.719 0.295 . . . . 0.0 110.49 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.85 -43.64 98.07 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.233 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 82.7 p -127.51 159.88 33.22 Favored 'General case' 0 C--O 1.231 0.103 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.402 -179.819 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 20.2 tt -140.58 128.86 24.55 Favored 'Isoleucine or valine' 0 N--CA 1.465 0.298 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.419 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 78.6 mt-30 -115.13 33.15 5.59 Favored 'General case' 0 N--CA 1.465 0.32 0 CA-C-N 115.943 -0.571 . . . . 0.0 109.828 179.763 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 42.7 mt-10 65.92 15.57 10.12 Favored 'General case' 0 N--CA 1.462 0.154 0 CA-C-N 115.587 -0.733 . . . . 0.0 111.115 -179.581 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 56.0 mtmt -65.06 -39.32 93.1 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 120.952 0.406 . . . . 0.0 109.908 178.52 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.433 ' O ' ' O ' ' A' ' 12' ' ' LEU . 97.1 mt-10 -63.27 -39.43 94.57 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.901 -0.59 . . . . 0.0 110.457 179.683 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.31 -40.08 95.11 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.273 -0.421 . . . . 0.0 110.651 179.904 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.7 tp10 -61.27 -41.74 97.44 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.616 -179.681 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.433 ' O ' ' O ' ' A' ' 9' ' ' GLU . 89.0 mt -95.53 140.88 29.75 Favored 'General case' 0 N--CA 1.466 0.352 0 CA-C-O 120.908 0.385 . . . . 0.0 110.6 -179.835 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 36.7 mtmm -128.65 148.57 50.81 Favored 'General case' 0 N--CA 1.466 0.366 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.432 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 61.3 t-20 -60.78 -41.78 96.23 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.615 179.939 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 62.5 tp -102.0 122.36 43.92 Favored 'General case' 0 N--CA 1.466 0.332 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.026 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 55.8 mtmt -129.03 148.41 50.98 Favored 'General case' 0 N--CA 1.465 0.319 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.508 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 56.0 p30 -85.84 2.85 44.16 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.539 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.7 t30 -61.12 -40.81 95.17 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.663 179.931 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.7 t -61.65 -44.6 98.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.287 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.38 -39.68 95.17 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.376 -0.374 . . . . 0.0 110.56 179.743 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.83 -39.46 94.28 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.341 179.682 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.79 -42.08 98.55 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.399 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 82.9 mtp180 -63.33 -37.93 89.17 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.001 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 59.4 tp -59.95 -42.47 94.13 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.335 -179.026 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 39.8 mmtt 57.56 165.29 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 N-CA-C 109.921 -0.4 . . . . 0.0 109.921 -179.129 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 62.6 t-20 -88.1 108.06 19.07 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.524 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -61.59 132.63 53.94 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.369 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.443 HH11 ' CB ' ' A' ' 30' ' ' ASP . 15.8 ptm180 -61.53 132.61 53.92 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.82 -179.855 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -75.75 -14.63 60.33 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.882 -179.905 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . 0.443 ' CB ' HH11 ' A' ' 28' ' ' ARG . 98.5 m-20 -61.83 -39.61 92.42 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.361 -0.381 . . . . 0.0 110.693 -179.809 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 86.5 t60 -99.7 117.52 34.23 Favored 'General case' 0 N--CA 1.464 0.261 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.523 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 65.6 t0 -143.23 112.8 6.91 Favored 'General case' 0 N--CA 1.464 0.251 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.127 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.05 -40.57 94.14 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.615 -179.549 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 96.0 mt-10 57.84 34.28 24.19 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.353 -0.385 . . . . 0.0 110.511 -179.697 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.41 -39.63 91.44 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 120.861 0.362 . . . . 0.0 110.644 179.821 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.95 -39.29 94.18 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.833 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.8 tmt_? -60.36 -44.04 95.97 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.272 -179.829 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -62.28 -39.87 94.39 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.514 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -40.24 94.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.38 -44.7 96.72 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.251 -0.432 . . . . 0.0 110.332 -179.899 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.33 98.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.418 -179.865 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.53 98.73 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.58 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.27 -39.48 94.72 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.595 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.72 -39.67 94.86 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.433 179.737 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.45 -40.56 94.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.46 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.411 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 52.7 t0 52.26 36.4 19.41 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.839 179.863 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.1 mttp -91.81 -3.8 55.67 Favored 'General case' 0 N--CA 1.462 0.166 0 CA-C-O 120.836 0.351 . . . . 0.0 110.488 179.74 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 29.3 mm100 -63.92 -39.77 94.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.426 179.637 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.66 -39.65 94.86 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.532 179.772 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . 0.52 ' ND1' ' N ' ' A' ' 52' ' ' ASP . 63.4 t-80 -64.77 137.33 57.73 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.541 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.41 -44.78 96.55 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.388 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.54 ' CG ' ' H ' ' A' ' 53' ' ' GLY . 34.8 t0 51.92 -158.29 0.12 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.385 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.54 ' H ' ' CG ' ' A' ' 52' ' ' ASP . . . -61.42 -39.27 97.05 Favored Glycine 0 CA--C 1.529 0.909 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 55.43 29.53 13.38 Favored 'General case' 0 C--O 1.23 0.079 0 C-N-CA 120.871 -0.332 . . . . 0.0 110.51 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.87 -39.62 94.97 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.33 -0.396 . . . . 0.0 110.422 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 83.6 mtt85 -62.64 -39.5 94.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.536 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.3 t80 . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 117.993 -1.004 . . . . 0.0 110.411 -179.959 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.346 0 N-CA-C 109.522 -1.431 . . . . 0.0 109.522 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 51.0 m 54.36 40.81 32.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.858 0.361 . . . . 0.0 110.623 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 20.7 mmmt -61.98 -39.9 93.78 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.411 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 76.9 p -81.46 161.3 23.73 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.528 179.699 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 45.6 pt -81.94 -26.55 9.47 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.21 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.58 -179.538 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 27.4 mm100 45.66 29.96 0.73 Allowed 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 120.885 0.374 . . . . 0.0 110.472 -179.832 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 98.9 mt-10 52.95 30.22 8.99 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.054 -0.521 . . . . 0.0 111.699 179.447 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.8 mtmt -63.94 -39.64 94.62 Favored 'General case' 0 C--N 1.33 -0.24 0 C-N-CA 120.542 -0.463 . . . . 0.0 110.442 179.132 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.72 -39.86 95.34 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.618 179.852 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.627 HE21 ' NZ ' ' A' ' 16' ' ' LYS . 63.2 tt0 -62.24 -42.32 99.21 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.254 179.892 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 88.4 tt0 -63.63 -39.87 95.44 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.435 179.728 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 59.4 tp -60.14 -41.74 93.35 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.91 -0.587 . . . . 0.0 110.784 -179.513 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 68.4 mttm -66.84 141.52 57.66 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 120.931 0.396 . . . . 0.0 110.665 -179.9 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 54.0 p30 -97.43 14.73 25.34 Favored 'General case' 0 N--CA 1.466 0.331 0 CA-C-N 115.934 -0.576 . . . . 0.0 110.767 -179.703 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 83.0 mt -62.38 -39.35 92.9 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.383 -0.372 . . . . 0.0 110.431 179.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.627 ' NZ ' HE21 ' A' ' 10' ' ' GLN . 26.2 pttm -153.99 162.65 41.05 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.359 -0.382 . . . . 0.0 110.563 179.826 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.412 ' OD2' ' OE1' ' A' ' 20' ' ' GLU . 51.9 t0 57.67 48.37 14.19 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.515 -179.848 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 99.3 m-20 -66.11 -29.13 69.39 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.785 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 64.9 t -60.23 -44.68 96.02 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.352 -0.385 . . . . 0.0 110.582 -179.464 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.412 ' OE1' ' OD2' ' A' ' 17' ' ' ASP . 88.6 tt0 -61.29 -41.88 97.72 Favored 'General case' 0 C--N 1.328 -0.34 0 C-N-CA 120.902 -0.319 . . . . 0.0 110.29 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 61.3 tp -61.01 -44.47 97.37 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.192 179.896 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.85 -41.78 98.25 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.401 179.921 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.44 -43.96 96.29 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.506 -179.873 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.27 -44.33 97.41 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.188 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -62.3 131.6 49.89 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.346 179.901 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 64.3 t30 -88.84 106.14 18.19 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.483 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 78.2 mm-40 -62.88 -39.75 95.42 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.53 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.01 143.08 50.9 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.458 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.479 ' CD2' ' H ' ' A' ' 31' ' ' HIS . 78.5 t60 -65.39 139.46 58.55 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.223 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . 0.539 ' O ' ' CG ' ' A' ' 31' ' ' HIS . 98.4 m-20 -62.17 -38.53 89.42 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.206 -179.68 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.539 ' CG ' ' O ' ' A' ' 30' ' ' ASP . 26.6 p80 47.4 30.97 1.71 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.36 -179.01 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.415 ' OD1' ' CB ' ' A' ' 35' ' ' ALA . 52.4 p-10 -82.71 173.14 12.17 Favored 'General case' 0 CA--C 1.532 0.275 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.555 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -64.34 -38.61 91.65 Favored 'General case' 0 N--CA 1.463 0.205 0 CA-C-N 116.547 -0.297 . . . . 0.0 111.339 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.91 -39.29 91.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.377 -0.374 . . . . 0.0 110.842 -179.565 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.415 ' CB ' ' OD1' ' A' ' 32' ' ' ASP . . . -61.0 -40.3 93.02 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.333 -0.394 . . . . 0.0 110.428 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -62.11 -42.28 99.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.318 179.875 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.85 -43.62 98.08 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.492 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.65 -44.05 96.88 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.233 -0.439 . . . . 0.0 110.578 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.19 -40.19 92.99 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.51 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.44 -44.39 97.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.65 -42.51 99.0 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.125 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.594 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 62.6 mttp -63.08 -39.62 95.24 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.598 179.688 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.64 -39.71 95.04 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.423 179.674 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.19 93.19 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.598 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.12 -43.37 98.99 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.591 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.73 -44.01 97.16 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 97.1 mt-30 -80.22 141.41 35.64 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.472 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -64.2 -40.3 95.79 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.801 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 77.9 m80 -138.63 146.67 41.99 Favored 'General case' 0 N--CA 1.465 0.287 0 CA-C-N 116.418 -0.355 . . . . 0.0 110.656 -179.876 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.7 mt -64.42 -39.34 93.66 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.347 179.431 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.45 -39.43 90.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.581 -179.93 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -63.36 -20.61 63.46 Favored Glycine 0 CA--C 1.527 0.817 0 N-CA-C 110.899 -0.88 . . . . 0.0 110.899 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . 0.403 ' O ' ' OXT' ' A' ' 57' ' ' TYR . . . -60.91 -40.03 91.63 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-O 120.695 0.283 . . . . 0.0 110.76 -179.759 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 83.4 mt 55.69 27.06 10.07 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.407 -179.859 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 58.44 30.71 20.06 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.13 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . 0.403 ' OXT' ' O ' ' A' ' 54' ' ' ALA . 90.1 t80 . . . . . 0 C--O 1.221 -0.44 0 CA-C-O 117.987 -1.006 . . . . 0.0 110.455 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.28 0 N-CA-C 109.538 -1.425 . . . . 0.0 109.538 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.1 t -61.11 -43.99 98.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.79 0.329 . . . . 0.0 110.571 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 27.3 mtpp -81.58 164.97 21.53 Favored 'General case' 0 CA--C 1.537 0.464 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.069 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 68.6 p -91.83 -5.32 53.61 Favored 'General case' 0 C--N 1.344 0.369 0 O-C-N 122.087 -0.383 . . . . 0.0 110.561 179.886 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.6 mm -62.03 -45.62 98.32 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.252 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.3 mt-30 -64.21 -39.61 94.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.537 179.708 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.65 -42.21 98.6 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.317 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 21.1 ttmm -60.85 -43.7 97.99 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.193 -0.458 . . . . 0.0 109.957 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.431 ' O ' ' O ' ' A' ' 12' ' ' LEU . 72.7 mm-40 -63.68 -39.44 94.32 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.066 -0.515 . . . . 0.0 110.511 179.68 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.23 -40.11 95.05 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.649 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.18 -39.16 91.77 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.963 -179.715 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.431 ' O ' ' O ' ' A' ' 9' ' ' GLU . 88.7 mt -96.83 140.77 30.89 Favored 'General case' 0 N--CA 1.465 0.324 0 CA-C-O 120.848 0.356 . . . . 0.0 110.543 -179.868 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 68.6 mttm -75.16 141.25 43.68 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.633 179.808 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . 0.508 ' CG ' ' H ' ' A' ' 15' ' ' LEU . 55.3 t30 -171.04 -161.28 0.21 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.62 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.508 ' H ' ' CG ' ' A' ' 14' ' ' ASN . 67.3 mt 59.75 26.78 15.95 Favored 'General case' 0 C--O 1.232 0.142 0 CA-C-N 116.526 -0.306 . . . . 0.0 111.043 179.822 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.3 pttt -161.53 0.08 0.05 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.449 -0.341 . . . . 0.0 110.81 179.466 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.35 143.76 56.58 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.639 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -62.26 -39.07 91.67 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.993 -179.745 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 13.1 m -66.72 -29.65 47.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 116.427 -0.352 . . . . 0.0 110.698 -179.893 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.88 -41.71 99.5 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.26 179.667 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.65 -39.72 95.04 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.374 179.804 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.83 -42.25 98.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.397 -179.885 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.8 tpp180 -60.87 -43.07 98.92 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.047 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.2 -44.58 97.06 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.338 -179.843 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 64.7 tttp -59.99 -47.89 83.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.359 -0.382 . . . . 0.0 110.67 -179.864 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 50.3 t30 -82.55 108.1 15.7 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 120.929 0.395 . . . . 0.0 110.306 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -111.36 127.32 55.62 Favored 'General case' 0 N--CA 1.466 0.338 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.828 -179.59 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 82.0 mtp180 54.13 47.64 22.77 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.068 -0.514 . . . . 0.0 111.431 179.611 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.418 ' O ' ' CD2' ' A' ' 31' ' ' HIS . 97.1 m-70 55.55 45.63 24.56 Favored 'General case' 0 C--N 1.329 -0.314 0 C-N-CA 120.925 -0.31 . . . . 0.0 110.778 179.333 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 62.4 t0 -61.41 -39.59 91.29 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.794 -179.677 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.418 ' CD2' ' O ' ' A' ' 29' ' ' HIS . 94.2 m-70 58.25 45.19 17.61 Favored 'General case' 0 N--CA 1.464 0.271 0 CA-C-N 116.292 -0.413 . . . . 0.0 111.403 -179.874 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 99.0 m-20 -60.86 146.49 46.27 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.932 0.396 . . . . 0.0 110.47 179.56 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -62.7 -38.39 90.25 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.647 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 96.8 mt-10 -61.94 -39.41 91.98 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.346 -0.388 . . . . 0.0 110.524 179.908 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.08 -39.93 91.79 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.43 -0.35 . . . . 0.0 110.327 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.83 -42.03 98.53 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.384 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 82.0 mtp180 -63.38 -39.62 95.02 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.545 179.745 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.25 -39.76 93.93 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.555 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.33 -40.04 92.78 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.58 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.65 -39.7 95.01 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.388 179.702 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.73 -39.67 94.85 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.566 179.656 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.13 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.664 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.77 -44.08 97.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.61 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.29 -44.78 96.66 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.39 -0.368 . . . . 0.0 110.311 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.59 -40.07 93.47 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.547 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.7 t0 53.69 38.01 27.44 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.651 179.874 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm -96.58 -0.66 48.38 Favored 'General case' 0 N--CA 1.465 0.287 0 CA-C-O 120.796 0.331 . . . . 0.0 110.146 179.703 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 29.3 mm100 -63.54 -39.8 95.35 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.483 179.824 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 24.6 pt-20 -158.64 170.61 21.78 Favored 'General case' 0 CA--C 1.536 0.428 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.124 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 56.2 p-80 -156.92 163.11 39.52 Favored 'General case' 0 C--N 1.343 0.285 0 O-C-N 122.093 -0.379 . . . . 0.0 110.398 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 63.4 tp -102.05 119.39 38.72 Favored 'General case' 0 N--CA 1.465 0.281 0 CA-C-N 116.301 -0.408 . . . . 0.0 109.952 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 65.1 t0 -84.37 63.39 7.76 Favored 'General case' 0 CA--C 1.533 0.316 0 CA-C-N 116.378 -0.374 . . . . 0.0 110.655 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -61.4 -39.03 96.71 Favored Glycine 0 CA--C 1.529 0.937 0 N-CA-C 111.041 -0.824 . . . . 0.0 111.041 179.888 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 54.63 26.7 7.68 Favored 'General case' 0 C--O 1.232 0.136 0 CA-C-O 120.815 0.34 . . . . 0.0 110.616 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.77 -44.37 97.03 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.245 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 95.7 mtm-85 -62.27 -41.39 98.43 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.044 -0.526 . . . . 0.0 110.429 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 91.1 t80 . . . . . 0 C--N 1.325 -0.458 0 CA-C-O 117.965 -1.017 . . . . 0.0 110.474 -179.971 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.339 0 N-CA-C 109.464 -1.454 . . . . 0.0 109.464 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 98.6 p -63.5 -23.36 67.36 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.84 0.353 . . . . 0.0 110.574 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 68.6 mttm -69.63 -21.68 63.54 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.684 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 98.3 m -61.82 -41.12 97.38 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.336 -179.442 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 8.9 tp -50.59 -17.31 0.51 Allowed 'Isoleucine or valine' 0 CA--C 1.534 0.33 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.985 -179.075 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.5 mt-30 -63.02 -37.63 87.97 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 120.906 0.384 . . . . 0.0 110.686 179.773 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.16 -38.28 85.88 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.848 -179.755 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 39.4 ttpt -59.57 -43.52 93.59 Favored 'General case' 0 C--N 1.33 -0.263 0 C-N-CA 120.849 -0.341 . . . . 0.0 110.376 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.431 ' O ' ' O ' ' A' ' 12' ' ' LEU . 88.6 tt0 -61.41 -42.15 98.28 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.434 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.4 tt0 -62.1 -40.62 96.48 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.445 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.45 -39.56 93.77 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.773 -179.811 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.431 ' O ' ' O ' ' A' ' 9' ' ' GLU . 63.2 tp -100.24 118.42 36.5 Favored 'General case' 0 N--CA 1.464 0.263 0 CA-C-N 116.411 -0.359 . . . . 0.0 110.085 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 26.1 pttm -157.64 152.47 25.39 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.277 -0.42 . . . . 0.0 110.621 179.918 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 54.4 p30 -97.92 6.1 48.14 Favored 'General case' 0 N--CA 1.464 0.26 0 CA-C-N 116.403 -0.362 . . . . 0.0 110.917 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 84.3 mt -64.69 -39.27 93.38 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.392 179.706 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -46.24 151.62 0.49 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.649 -179.732 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.84 143.73 57.3 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.542 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 34.0 m120 -93.61 2.48 56.35 Favored 'General case' 0 N--CA 1.462 0.153 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.532 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.9 t -61.59 -44.8 99.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.278 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.6 -42.33 98.71 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.371 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.66 -39.64 94.85 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.313 179.711 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -61.99 -41.54 98.15 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.517 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 72.0 ttp85 -60.58 -44.3 96.36 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.348 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.28 -44.55 97.05 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.286 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.3 mtpp -71.48 144.17 49.77 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.626 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 83.2 m-20 53.71 40.53 31.59 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.486 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 24.4 pt-20 -65.84 152.38 44.56 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.644 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -154.77 161.25 41.58 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.603 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -156.14 162.79 40.18 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.437 179.846 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 66.2 t0 -147.2 -44.24 0.17 Allowed 'General case' 0 N--CA 1.462 0.151 0 CA-C-N 116.443 -0.344 . . . . 0.0 110.685 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.514 ' ND1' ' O ' ' A' ' 31' ' ' HIS . 58.9 t-80 -149.67 31.86 0.71 Allowed 'General case' 0 N--CA 1.463 0.189 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.456 -179.848 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 57.0 p30 -90.53 5.43 47.8 Favored 'General case' 0 N--CA 1.464 0.228 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.675 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.62 -43.04 99.61 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.354 -179.883 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . 0.468 ' CD ' ' CE1' ' A' ' 31' ' ' HIS . 60.3 mp0 -62.91 -37.24 86.19 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.635 179.911 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -59.66 -37.78 79.64 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.091 -0.504 . . . . 0.0 111.114 -179.472 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -59.5 -43.87 93.25 Favored 'General case' 0 C--N 1.33 -0.278 0 C-N-CA 120.881 -0.328 . . . . 0.0 110.625 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 12.6 mpt_? -62.18 -39.57 93.14 Favored 'General case' 0 C--N 1.33 -0.27 0 C-N-CA 120.815 -0.354 . . . . 0.0 110.232 179.67 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.48 -44.13 96.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.621 -179.879 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.09 92.83 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.463 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.33 -44.2 97.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.43 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.47 -42.52 98.91 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.518 -179.887 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.14 -43.39 98.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.648 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 55.9 mtmt -63.0 -39.45 94.81 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.505 179.845 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.21 -44.72 96.82 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.333 -179.825 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.42 -40.07 93.08 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.56 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 53.0 t0 53.56 37.95 27.04 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.637 -179.83 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . 0.519 ' O ' ' CD2' ' A' ' 50' ' ' HIS . 62.7 pttt -161.5 -5.26 0.05 OUTLIER 'General case' 0 C--N 1.332 -0.169 0 CA-C-O 120.841 0.353 . . . . 0.0 110.545 179.832 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 99.8 mm-40 -94.59 2.67 55.65 Favored 'General case' 0 N--CA 1.465 0.297 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.458 179.867 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 72.5 mm-40 -63.79 -40.48 96.76 Favored 'General case' 0 C--N 1.327 -0.376 0 C-N-CA 120.813 -0.355 . . . . 0.0 111.166 -179.798 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . 0.519 ' CD2' ' O ' ' A' ' 47' ' ' LYS . 35.2 p80 -71.13 -20.58 62.3 Favored 'General case' 0 C--N 1.331 -0.226 0 C-N-CA 120.863 -0.335 . . . . 0.0 111.268 -179.533 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 59.5 tp -62.8 -43.06 99.79 Favored 'General case' 0 C--N 1.329 -0.299 0 C-N-CA 120.852 -0.339 . . . . 0.0 110.363 -179.812 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.19 -39.7 91.15 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.618 -179.826 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -61.32 -39.48 97.29 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 110.836 -0.905 . . . . 0.0 110.836 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.81 -40.35 94.97 Favored 'General case' 0 C--N 1.334 -0.101 0 CA-C-O 120.929 0.395 . . . . 0.0 110.523 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.573 ' C ' ' H ' ' A' ' 57' ' ' TYR . 91.9 mt -63.06 -39.44 94.72 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.488 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 55.7 ttt85 67.09 -21.93 0.11 Allowed 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 116.069 -0.514 . . . . 0.0 111.339 -179.884 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . 0.573 ' H ' ' C ' ' A' ' 55' ' ' LEU . 91.4 t80 . . . . . 0 C--O 1.219 -0.527 0 CA-C-O 117.934 -1.031 . . . . 0.0 110.485 179.858 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.313 0 N-CA-C 109.572 -1.411 . . . . 0.0 109.572 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 75.1 m -61.98 -40.47 95.72 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.884 0.373 . . . . 0.0 110.566 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . 0.463 ' O ' ' NE2' ' A' ' 6' ' ' GLN . 63.9 mttp 55.19 37.58 29.12 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.819 179.9 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' THR . . . . . 0.443 ' O ' ' OE1' ' A' ' 6' ' ' GLN . 76.9 p -99.85 5.25 45.45 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-O 120.822 0.344 . . . . 0.0 110.474 179.812 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 97.3 mt -63.08 -44.69 99.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 CA-C-N 116.101 -0.499 . . . . 0.0 111.181 -179.678 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.463 ' NE2' ' O ' ' A' ' 3' ' ' LYS . 18.8 mp0 47.0 37.55 5.18 Favored 'General case' 0 CA--C 1.533 0.309 0 CA-C-O 120.899 0.381 . . . . 0.0 110.102 -179.287 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 77.8 mm-40 53.94 36.51 24.52 Favored 'General case' 0 C--N 1.333 -0.151 0 CA-C-O 120.823 0.344 . . . . 0.0 110.687 179.902 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -61.51 -42.61 99.06 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.94 179.868 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -62.64 -39.51 94.07 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.264 -0.426 . . . . 0.0 110.908 -179.732 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 24.3 tm0? -61.82 -40.52 95.55 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.438 -0.346 . . . . 0.0 110.529 -179.892 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.63 -42.17 98.51 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.405 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.52 -39.54 94.71 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.522 179.767 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 63.2 mttp -74.84 140.27 43.79 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.606 179.891 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 56.4 p30 -119.66 19.31 12.58 Favored 'General case' 0 N--CA 1.466 0.356 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.631 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 62.3 tp -97.49 117.96 32.92 Favored 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.209 -179.633 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm 50.34 39.86 21.27 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.534 -179.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 56.5 p30 -87.72 1.76 52.94 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.391 -0.368 . . . . 0.0 110.515 179.789 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -63.06 -39.43 94.7 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.816 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.5 m -71.04 -29.95 39.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 116.297 -0.411 . . . . 0.0 110.312 179.755 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -64.81 -39.41 93.55 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.377 179.354 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.91 -39.61 94.57 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.361 179.69 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.99 -39.59 95.2 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.572 -179.875 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 59.9 ttt85 -60.65 -43.91 97.02 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.454 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.15 -44.57 97.12 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.273 -0.421 . . . . 0.0 110.322 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -62.73 130.44 44.97 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.315 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 62.2 t30 -134.76 -35.91 0.86 Allowed 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.484 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 -132.28 147.85 52.42 Favored 'General case' 0 N--CA 1.465 0.324 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.516 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.413 ' O ' ' OD1' ' A' ' 32' ' ' ASP . 46.0 mmm-85 -62.72 -39.41 93.98 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.303 179.866 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.17 -46.24 90.38 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.685 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.29 -39.52 90.73 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.544 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 58.7 t-80 -60.77 -44.42 96.8 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.787 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . 0.413 ' OD1' ' O ' ' A' ' 28' ' ' ARG . 8.7 m-20 -60.8 -38.66 86.15 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.944 -179.555 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 96.1 mt-10 57.43 34.09 24.18 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.489 -179.669 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.03 -41.67 98.34 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.412 -0.358 . . . . 0.0 110.551 179.915 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.99 -39.96 91.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.689 -179.797 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.37 -42.12 98.2 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.417 -179.927 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -63.25 -39.46 94.66 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.33 179.823 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -62.27 -39.59 93.43 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.384 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.39 -39.96 92.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.535 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.19 -44.59 97.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.306 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 72.9 mm-40 -63.75 -39.62 94.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.608 179.657 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.7 98.46 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.646 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.33 -39.43 94.53 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.5 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.43 -44.06 97.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.257 -0.428 . . . . 0.0 110.049 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.16 -39.6 90.72 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.446 179.865 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.18 -39.45 90.22 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.596 -179.922 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 99.2 mttt -87.49 99.74 12.25 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-O 120.883 0.373 . . . . 0.0 110.273 179.801 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 72.3 tp60 -62.78 -41.16 99.13 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.667 -179.863 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 53.6 tt0 -172.4 41.97 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.272 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.34 -179.846 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . 0.509 ' C ' ' H ' ' A' ' 52' ' ' ASP . 44.1 m170 -63.07 -40.04 96.5 Favored 'General case' 0 C--N 1.333 -0.138 0 C-N-CA 120.871 -0.332 . . . . 0.0 110.713 -179.812 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 66.7 mt 55.14 8.12 0.23 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 120.939 0.399 . . . . 0.0 110.131 179.886 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . 0.509 ' H ' ' C ' ' A' ' 50' ' ' HIS . 67.8 t0 -60.13 -43.32 95.78 Favored 'General case' 0 C--N 1.324 -0.542 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.681 -179.772 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.508 ' CA ' HH11 ' A' ' 56' ' ' ARG . . . 77.68 15.39 81.36 Favored Glycine 0 CA--C 1.526 0.724 0 N-CA-C 110.939 -0.864 . . . . 0.0 110.939 179.931 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -60.73 -39.68 89.53 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 120.688 0.28 . . . . 0.0 110.635 -179.782 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 61.4 tp -60.81 -45.72 93.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.375 -0.375 . . . . 0.0 110.441 -179.871 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.508 HH11 ' CA ' ' A' ' 53' ' ' GLY . 89.8 mtm180 -63.03 -40.91 99.15 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.937 0.399 . . . . 0.0 110.667 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 79.6 m-85 . . . . . 0 C--O 1.22 -0.454 0 CA-C-O 117.952 -1.023 . . . . 0.0 110.465 179.882 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . 0.42 ' O ' ' OG1' ' A' ' 4' ' ' THR . . . . . . . . 0 N--CA 1.49 2.247 0 N-CA-C 109.529 -1.428 . . . . 0.0 109.529 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 98.9 p -63.56 -23.38 67.36 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 120.785 0.326 . . . . 0.0 110.588 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 23.3 pttp -62.25 -19.96 63.74 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.883 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' THR . . . . . 0.42 ' OG1' ' O ' ' A' ' 1' ' ' GLY . 72.9 p -89.37 -0.19 57.3 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.866 -179.706 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 20.1 tt -58.87 -22.88 22.38 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.546 -0.297 . . . . 0.0 110.58 -179.829 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.463 ' O ' ' OE1' ' A' ' 10' ' ' GLN . 29.4 mm100 -64.28 -39.36 93.77 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.398 -0.365 . . . . 0.0 110.224 179.658 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.58 -37.03 82.37 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.566 179.841 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 18.8 ttmm -59.02 -38.29 78.93 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.94 -179.319 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.7 mt-10 -60.31 -42.97 96.65 Favored 'General case' 0 C--N 1.329 -0.317 0 C-N-CA 120.732 -0.387 . . . . 0.0 111.556 -178.884 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.463 ' OE1' ' O ' ' A' ' 6' ' ' GLN . 25.5 mp0 -65.12 -39.12 92.64 Favored 'General case' 0 C--N 1.33 -0.249 0 C-N-CA 120.396 -0.521 . . . . 0.0 110.325 179.38 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.86 -39.62 94.95 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.862 -179.807 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.78 -41.19 97.99 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.398 -0.364 . . . . 0.0 111.247 -179.611 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.455 ' O ' ' O ' ' A' ' 10' ' ' GLN . 64.8 mttp -136.8 142.93 42.94 Favored 'General case' 0 N--CA 1.468 0.452 0 CA-C-O 120.833 0.349 . . . . 0.0 110.799 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -62.02 -39.78 93.44 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.595 179.799 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.1 pp -166.61 173.6 9.56 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.792 179.839 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -65.19 130.03 41.88 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.712 -179.696 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 30.4 t70 -135.07 -12.33 2.18 Favored 'General case' 0 N--CA 1.465 0.318 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.524 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 67.2 m-80 -62.62 -38.82 91.71 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.952 -179.818 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 8.6 p -52.45 -22.23 3.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.341 -0.39 . . . . 0.0 111.184 -179.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 97.7 mt-10 -63.6 -39.5 94.54 Favored 'General case' 0 C--N 1.33 -0.273 0 C-N-CA 120.711 -0.395 . . . . 0.0 110.476 179.715 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.9 mt -63.44 -39.69 95.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.905 0.383 . . . . 0.0 110.264 179.656 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.525 ' OE2' ' ND2' ' A' ' 26' ' ' ASN . 15.9 tm-20 -61.9 -41.84 98.39 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.416 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.431 ' O ' ' O ' ' A' ' 26' ' ' ASN . 43.8 ttm180 -60.86 -43.8 97.88 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.511 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 59.9 tp -61.7 -43.05 99.61 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.598 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 59.9 mtpt -61.54 -40.42 94.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.087 -179.405 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.525 ' ND2' ' OE2' ' A' ' 22' ' ' GLU . 98.5 m-20 -97.48 125.32 42.09 Favored 'General case' 0 N--CA 1.465 0.294 0 CA-C-O 120.843 0.354 . . . . 0.0 110.704 -179.921 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 99.5 mt-10 -85.63 -11.21 54.44 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.779 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.61 -39.97 95.47 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.362 -0.381 . . . . 0.0 110.709 -179.803 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 99.5 m-70 -79.65 147.89 31.84 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.529 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 41.5 t0 54.58 40.44 31.85 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.597 179.867 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.62 -45.13 95.18 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-O 120.738 0.304 . . . . 0.0 110.907 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -60.68 -38.66 85.71 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.046 -179.564 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 95.7 mt-10 57.44 32.76 22.31 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.347 -0.388 . . . . 0.0 110.484 -179.531 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.52 -41.26 98.74 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.586 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.86 -40.17 91.93 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.714 -179.654 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.71 -39.39 94.2 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.441 179.638 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.57 -43.71 96.99 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.7 -43.98 97.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.391 179.884 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.22 -39.8 91.61 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.498 179.904 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -60.89 -44.48 97.05 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -42.32 98.82 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.284 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.3 -42.97 99.55 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.586 179.864 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.91 -43.25 98.8 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.146 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.421 ' O ' ' OE1' ' A' ' 49' ' ' GLU . 83.5 mt -63.44 -40.01 96.01 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.286 -0.415 . . . . 0.0 110.251 179.685 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.4 -39.86 92.26 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.442 179.822 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.09 -41.87 97.46 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.673 -179.908 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.9 tttm -79.44 104.58 10.15 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.968 0.413 . . . . 0.0 110.105 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 98.0 mt-30 44.58 -122.89 0.93 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.525 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.421 ' OE1' ' O ' ' A' ' 44' ' ' LEU . 98.9 mt-10 49.86 29.78 3.51 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-O 120.753 0.311 . . . . 0.0 110.566 -179.884 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 57.0 t-80 -61.0 -45.96 92.7 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.816 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.54 -39.84 95.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.696 179.905 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -71.06 163.18 28.1 Favored 'General case' 0 CA--C 1.538 0.494 0 CA-C-N 116.38 -0.373 . . . . 0.0 110.09 -179.84 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.67 1.67 90.26 Favored Glycine 0 C--N 1.343 0.946 0 N-CA-C 110.931 -0.867 . . . . 0.0 110.931 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.48 -40.27 93.96 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 120.855 0.359 . . . . 0.0 110.616 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.45 -44.48 97.03 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.409 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 77.2 mtp85 -62.73 -39.61 94.62 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.552 -179.911 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . 0.412 ' CD2' ' O ' ' A' ' 57' ' ' TYR . 90.5 t80 . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.009 -0.996 . . . . 0.0 110.437 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.322 0 N-CA-C 109.637 -1.385 . . . . 0.0 109.637 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 74.1 m -62.14 -40.4 95.81 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.793 0.33 . . . . 0.0 110.449 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 27.4 mmtp -63.41 -38.38 90.92 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.742 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 77.3 p -91.04 7.27 41.24 Favored 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 116.145 -0.479 . . . . 0.0 111.493 -179.141 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 19.3 tt -56.25 -22.76 14.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 C-N-CA 120.811 -0.356 . . . . 0.0 110.823 -179.609 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.3 mt-30 -64.94 -39.36 93.38 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 116.479 -0.328 . . . . 0.0 110.906 179.771 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 72.3 mm-40 -63.54 -39.63 94.9 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.827 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -61.07 -43.43 98.9 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.791 -179.776 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.434 ' O ' ' O ' ' A' ' 12' ' ' LEU . 97.0 mt-10 -63.4 -39.64 95.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.739 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.25 -39.7 93.75 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.909 -179.845 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.8 mt-10 -61.98 -39.52 92.45 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.1 -0.5 . . . . 0.0 111.493 -179.264 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.434 ' O ' ' O ' ' A' ' 9' ' ' GLU . 84.5 mt -106.22 137.21 44.57 Favored 'General case' 0 N--CA 1.467 0.424 0 CA-C-O 120.989 0.424 . . . . 0.0 111.133 -179.229 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.431 ' NZ ' ' O ' ' A' ' 16' ' ' LYS . 62.2 pttt -156.65 143.91 18.93 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.35 179.065 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 66.3 t30 -64.68 -41.42 96.06 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.969 -0.559 . . . . 0.0 112.252 -179.001 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 85.8 mt -101.66 145.44 29.09 Favored 'General case' 0 N--CA 1.467 0.394 0 CA-C-O 121.095 0.474 . . . . 0.0 111.246 -178.81 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.431 ' O ' ' NZ ' ' A' ' 13' ' ' LYS . 62.6 mttp -62.35 -39.44 93.12 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.758 -0.656 . . . . 0.0 110.303 179.565 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.22 142.87 57.45 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.457 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 60.5 t30 -103.13 23.78 11.84 Favored 'General case' 0 N--CA 1.466 0.338 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.584 -179.809 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 26.4 m -70.27 -23.72 25.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.473 179.857 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -63.37 -39.71 95.28 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.512 179.726 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.84 -43.6 98.51 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.085 179.886 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.22 -39.14 91.82 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.597 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 78.9 ttt-85 -60.13 -44.12 95.16 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 61.2 tp -61.31 -44.88 96.46 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.082 179.804 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -69.99 137.17 51.18 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.47 179.834 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 65.0 t30 57.04 53.93 7.47 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.386 -0.37 . . . . 0.0 111.014 179.667 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.9 mp0 -53.39 142.04 22.84 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.375 -0.375 . . . . 0.0 110.379 -179.615 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.67 -39.35 93.65 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.732 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.518 ' CE1' ' OE2' ' A' ' 34' ' ' GLU . 98.2 m-70 -94.04 130.51 40.15 Favored 'General case' 0 N--CA 1.464 0.255 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.488 -179.827 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . 0.499 ' OD1' ' CD2' ' A' ' 31' ' ' HIS . 57.0 p30 -90.0 6.22 43.16 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.82 -179.89 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.499 ' CD2' ' OD1' ' A' ' 30' ' ' ASP . 98.1 m-70 -105.88 122.01 45.25 Favored 'General case' 0 N--CA 1.467 0.383 0 CA-C-O 121.055 0.455 . . . . 0.0 110.597 -179.862 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 67.0 t0 -62.62 -41.48 99.03 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.923 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.66 -42.95 98.07 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.792 -179.4 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . 0.518 ' OE2' ' CE1' ' A' ' 29' ' ' HIS . 88.3 tt0 -61.8 -42.39 98.95 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-O 120.851 0.358 . . . . 0.0 110.316 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.72 -39.59 92.06 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.414 179.727 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -61.57 -39.87 92.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.042 -0.526 . . . . 0.0 110.671 -179.916 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 76.8 ttt180 -59.71 -44.57 93.66 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.366 -0.379 . . . . 0.0 110.481 -179.652 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . 0.487 ' HZ1' ' CD2' ' A' ' 29' ' ' HIS . 63.0 mttp -62.46 -39.6 93.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.521 179.684 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.79 91.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.506 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.4 tp -60.79 -44.25 97.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.293 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 73.4 mm-40 -63.52 -39.52 94.64 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.415 179.632 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.17 -42.51 98.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.533 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.459 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 97.8 mttt -62.81 -39.28 93.81 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.626 179.806 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 62.0 tp -63.16 -43.9 96.98 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.447 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -62.17 -40.23 95.31 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.04 -0.527 . . . . 0.0 112.113 -179.129 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . 0.459 ' OD1' ' O ' ' A' ' 43' ' ' LYS . 55.0 p30 -95.67 20.5 9.62 Favored 'General case' 0 N--CA 1.468 0.448 0 CA-C-O 120.706 0.289 . . . . 0.0 111.047 -178.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -53.88 -23.0 11.17 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-O 120.811 0.339 . . . . 0.0 110.278 -179.629 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 97.2 mt-30 44.01 -159.72 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.287 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.485 179.742 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.523 ' OE1' ' ND1' ' A' ' 50' ' ' HIS . 16.4 tm-20 -63.36 -39.01 93.37 Favored 'General case' 0 C--O 1.232 0.161 0 CA-C-O 120.694 0.283 . . . . 0.0 110.558 179.924 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . 0.523 ' ND1' ' OE1' ' A' ' 49' ' ' GLU . 18.5 p-80 -151.53 168.15 25.83 Favored 'General case' 0 CA--C 1.542 0.643 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.475 -179.769 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . 0.406 ' N ' ' CD2' ' A' ' 51' ' ' LEU . 3.9 mm? -102.13 -27.31 12.98 Favored 'General case' 0 N--CA 1.47 0.534 0 O-C-N 122.129 -0.357 . . . . 0.0 110.786 -178.847 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 67.2 t0 -57.96 -39.37 77.95 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.698 -179.101 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.495 ' H ' ' CD2' ' A' ' 50' ' ' HIS . . . -61.27 -38.09 95.09 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.006 -0.837 . . . . 0.0 111.006 179.791 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -78.32 -2.75 39.61 Favored 'General case' 0 CA--C 1.528 0.113 0 O-C-N 122.658 -0.319 . . . . 0.0 111.244 -179.543 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 59.5 tp -60.27 -43.01 96.56 Favored 'General case' 0 C--N 1.328 -0.368 0 C-N-CA 120.883 -0.327 . . . . 0.0 110.367 -179.645 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 41.4 ptt180 -60.71 -20.62 61.57 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.847 0.356 . . . . 0.0 110.564 -179.817 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 91.0 t80 . . . . . 0 C--O 1.221 -0.422 0 CA-C-O 117.975 -1.012 . . . . 0.0 110.329 179.997 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.305 0 N-CA-C 109.528 -1.429 . . . . 0.0 109.528 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.0 t -151.36 147.61 27.13 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-O 120.837 0.351 . . . . 0.0 110.489 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 62.9 mttp -61.9 -39.06 90.68 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.637 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 99.0 m -60.75 -45.0 95.99 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.804 -179.803 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 93.0 mt -61.48 -44.9 99.36 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 116.423 -0.353 . . . . 0.0 110.326 -179.889 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.4 tt0 -61.5 -41.53 97.42 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.634 -179.877 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 71.8 mm-40 -63.96 -39.53 94.35 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.493 179.609 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.8 -43.97 97.45 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.588 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.61 -39.53 94.59 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.507 179.654 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLN . . . . . 0.52 ' NE2' ' O ' ' A' ' 15' ' ' LEU . 72.2 tp60 -62.21 -40.61 96.68 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.454 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.71 -42.22 98.66 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.21 179.858 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.39 -39.54 94.78 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.429 179.736 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 68.6 mttm -74.13 144.09 45.05 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.528 179.813 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 62.1 t30 -94.15 12.16 27.51 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.592 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.52 ' O ' ' NE2' ' A' ' 10' ' ' GLN . 62.3 tp -102.05 122.48 44.18 Favored 'General case' 0 N--CA 1.465 0.316 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.114 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 33.7 mmtp -128.92 148.46 50.92 Favored 'General case' 0 N--CA 1.466 0.372 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.066 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.8 m-20 -62.79 143.5 57.46 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.516 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.6 t30 -61.15 -41.02 96.0 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.628 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.4 t -61.62 -44.91 99.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.247 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.62 -41.53 97.6 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.364 -179.931 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.08 -43.78 98.37 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.373 -179.853 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.08 -43.05 99.48 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.4 -0.363 . . . . 0.0 110.452 -179.864 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 90.6 mmt-85 -63.79 -38.65 91.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.362 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.2 tp -60.53 -42.95 97.53 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.716 -179.615 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 54.0 mtpt 58.65 162.13 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.343 -179.678 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 53.7 p30 -89.71 5.94 43.66 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 116.332 -0.394 . . . . 0.0 110.713 179.92 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -138.88 133.27 31.72 Favored 'General case' 0 N--CA 1.465 0.294 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.088 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 84.6 mtp180 -132.31 148.55 52.44 Favored 'General case' 0 N--CA 1.466 0.346 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.459 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 97.7 m-70 -135.87 146.2 47.19 Favored 'General case' 0 N--CA 1.466 0.329 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.437 179.933 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.63 -39.76 92.44 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.579 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.5 m80 -136.36 148.0 47.64 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.476 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.86 -39.31 91.42 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.787 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 23.1 pt-20 -60.33 -20.17 58.23 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.715 -179.34 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -61.67 -41.54 97.69 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.478 -0.328 . . . . 0.0 110.489 -179.915 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.44 -39.95 92.67 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.518 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -63.41 -39.35 94.26 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.606 179.721 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -62.98 -39.53 94.99 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.454 179.801 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 3.4 mmmm -61.97 -39.65 92.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.674 -179.869 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.43 -40.28 93.88 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.613 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.9 -39.39 94.07 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.435 179.681 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.72 -42.27 98.73 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.52 -179.808 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.33 -39.93 92.34 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.363 -0.381 . . . . 0.0 110.681 -179.84 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -61.1 -44.52 97.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.247 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.6 mt -64.57 -38.91 92.66 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.448 179.675 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.3 -38.73 87.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.987 -0.552 . . . . 0.0 111.275 -179.662 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.2 m-20 -59.98 -40.66 89.88 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.405 -0.361 . . . . 0.0 110.997 -179.15 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 63.3 mttp 55.17 17.53 2.03 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.298 -0.41 . . . . 0.0 111.581 179.319 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 94.7 mt-30 -65.41 -39.32 92.02 Favored 'General case' 0 C--N 1.327 -0.374 0 C-N-CA 120.628 -0.429 . . . . 0.0 110.941 179.443 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.41 -39.43 94.49 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.811 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 60.2 m170 -62.87 -40.74 98.41 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.446 -0.343 . . . . 0.0 110.527 -179.814 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 8.8 mp -70.76 -40.53 72.62 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.114 179.581 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 68.0 t0 -61.35 -44.71 96.72 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.085 -0.507 . . . . 0.0 110.732 -179.683 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 75.32 14.8 81.6 Favored Glycine 0 CA--C 1.527 0.791 0 N-CA-C 110.9 -0.88 . . . . 0.0 110.9 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -82.74 -2.87 55.54 Favored 'General case' 0 C--N 1.333 -0.124 0 CA-C-O 120.75 0.309 . . . . 0.0 110.908 -179.772 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.01 -39.66 93.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.363 -0.38 . . . . 0.0 110.932 -179.468 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . 0.419 ' O ' ' OXT' ' A' ' 57' ' ' TYR . 17.9 ptm180 -62.97 -21.63 66.24 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.839 0.352 . . . . 0.0 110.685 -179.892 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' TYR . . . . . 0.47 ' O ' ' CG ' ' A' ' 57' ' ' TYR . 90.9 t80 . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 117.965 -1.017 . . . . 0.0 110.399 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.782 0.325 . . . . 0.0 110.748 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.15 -39.55 93.0 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.038 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 86.9 mtm180 -62.86 -39.81 95.55 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 120.643 -0.423 . . . . 0.0 110.576 179.82 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.6 -39.45 93.8 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.517 179.738 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.12 -39.99 92.09 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.537 -179.917 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.15 -44.66 96.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.218 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.89 -42.26 98.87 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.388 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.23 -42.86 99.34 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.544 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.53 -44.11 96.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.246 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.65 -39.69 94.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.264 179.615 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.549 179.979 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.46 0.071 0 CA-C-O 120.84 0.352 . . . . 0.0 110.637 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 60.7 mp0 -61.82 -39.07 90.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.108 -0.497 . . . . 0.0 110.645 -179.62 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 61.9 ttp180 -60.04 -44.13 94.88 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.771 0.319 . . . . 0.0 110.334 -179.727 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 mttp -62.28 -39.78 94.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.349 -0.387 . . . . 0.0 110.478 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -39.89 92.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.666 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.0 mt -63.68 -39.61 94.74 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.438 179.878 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.72 -39.52 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.61 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.4 -43.85 98.16 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.73 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -62.98 -39.86 95.98 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.624 179.804 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.3 tp -61.7 -44.39 97.02 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.353 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.63 179.902 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.162 0 CA-C-O 120.861 0.362 . . . . 0.0 110.644 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.95 -39.29 94.18 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.833 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.8 tmt_? -60.36 -44.04 95.97 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.272 -179.829 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -62.28 -39.87 94.39 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.514 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -40.24 94.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.38 -44.7 96.72 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.251 -0.432 . . . . 0.0 110.332 -179.899 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.33 98.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.418 -179.865 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.53 98.73 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.58 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.27 -39.48 94.72 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.595 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.72 -39.67 94.86 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.433 179.737 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.46 179.948 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.78 0.324 . . . . 0.0 110.428 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -62.11 -42.28 99.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.318 179.875 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.85 -43.62 98.08 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.492 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.65 -44.05 96.88 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.233 -0.439 . . . . 0.0 110.578 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.19 -40.19 92.99 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.51 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.44 -44.39 97.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.65 -42.51 99.0 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.125 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.594 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 62.6 mttp -63.08 -39.62 95.24 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.598 179.688 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.64 -39.71 95.04 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.423 179.674 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.333 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.598 179.979 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.058 0 CA-C-O 120.826 0.346 . . . . 0.0 110.327 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.83 -42.03 98.53 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.384 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 82.0 mtp180 -63.38 -39.62 95.02 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.545 179.745 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.25 -39.76 93.93 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.555 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.33 -40.04 92.78 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.58 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.65 -39.7 95.01 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.388 179.702 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.73 -39.67 94.85 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.566 179.656 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.13 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.664 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.77 -44.08 97.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.61 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.29 -44.78 96.66 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.39 -0.368 . . . . 0.0 110.311 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.547 179.987 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.143 0 CA-C-O 120.614 0.245 . . . . 0.0 111.114 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -59.5 -43.87 93.25 Favored 'General case' 0 C--N 1.33 -0.278 0 C-N-CA 120.881 -0.328 . . . . 0.0 110.625 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 12.6 mpt_? -62.18 -39.57 93.14 Favored 'General case' 0 C--N 1.33 -0.27 0 C-N-CA 120.815 -0.354 . . . . 0.0 110.232 179.67 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.48 -44.13 96.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.621 -179.879 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.09 92.83 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.463 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.33 -44.2 97.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.43 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.47 -42.52 98.91 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.518 -179.887 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.14 -43.39 98.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.648 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 55.9 mtmt -63.0 -39.45 94.81 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.505 179.845 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.21 -44.72 96.82 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.333 -179.825 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.28 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.56 179.959 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.102 0 CA-C-O 120.698 0.285 . . . . 0.0 110.689 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.37 -42.12 98.2 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.417 -179.927 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -63.25 -39.46 94.66 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.33 179.823 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -62.27 -39.59 93.43 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.384 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.39 -39.96 92.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.535 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.19 -44.59 97.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.306 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 72.9 mm-40 -63.75 -39.62 94.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.608 179.657 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.7 98.46 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.646 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.33 -39.43 94.53 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.5 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.43 -44.06 97.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.257 -0.428 . . . . 0.0 110.049 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.364 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.446 179.865 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.074 0 CA-C-O 120.725 0.298 . . . . 0.0 110.714 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.71 -39.39 94.2 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.441 179.638 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.57 -43.71 96.99 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.7 -43.98 97.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.391 179.884 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.22 -39.8 91.61 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.498 179.904 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -60.89 -44.48 97.05 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -42.32 98.82 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.284 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.3 -42.97 99.55 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.586 179.864 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.91 -43.25 98.8 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.146 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.44 -40.01 96.01 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.286 -0.415 . . . . 0.0 110.251 179.685 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.442 179.822 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.946 0.403 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -61.57 -39.87 92.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.042 -0.526 . . . . 0.0 110.671 -179.916 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 76.8 ttt180 -59.71 -44.57 93.66 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.366 -0.379 . . . . 0.0 110.481 -179.652 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -62.46 -39.6 93.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.521 179.684 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.79 91.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.506 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.4 tp -60.79 -44.25 97.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.293 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 73.4 mm-40 -63.52 -39.52 94.64 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.415 179.632 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.17 -42.51 98.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.533 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -62.81 -39.28 93.81 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.626 179.806 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 62.0 tp -63.16 -43.9 96.98 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.447 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.246 0 CA-C-N 116.04 -0.527 . . . . 0.0 112.113 -179.129 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.784 0.326 . . . . 0.0 110.518 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -63.41 -39.35 94.26 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.606 179.721 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -62.98 -39.53 94.99 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.454 179.801 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 3.4 mmmm -61.97 -39.65 92.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.674 -179.869 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.43 -40.28 93.88 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.613 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.9 -39.39 94.07 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.435 179.681 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.72 -42.27 98.73 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.52 -179.808 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.33 -39.93 92.34 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.363 -0.381 . . . . 0.0 110.681 -179.84 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -61.1 -44.52 97.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.247 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.6 mt -64.57 -38.91 92.66 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.448 179.675 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.308 0 CA-C-N 115.987 -0.552 . . . . 0.0 111.275 -179.662 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.351 0 N-CA-C 109.537 -1.425 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 99.1 p -63.57 -23.05 67.23 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.79 0.329 . . . . 0.0 110.556 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.63 -44.09 96.77 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.56 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 55.9 p -80.25 158.84 26.08 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.619 179.739 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.432 HG22 ' H ' ' A' ' 7' ' ' GLU . 97.0 mt -62.95 -46.42 96.37 Favored 'Isoleucine or valine' 0 CA--C 1.532 0.283 0 CA-C-N 116.143 -0.48 . . . . 0.0 111.723 -178.772 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 95.3 mt-30 47.21 35.19 3.5 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 120.743 0.306 . . . . 0.0 111.211 -179.78 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.432 ' H ' HG22 ' A' ' 5' ' ' ILE . 78.0 mm-40 46.76 31.55 1.47 Allowed 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.251 -0.432 . . . . 0.0 111.892 179.205 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.8 mtmt -63.65 -39.45 94.37 Favored 'General case' 0 C--N 1.331 -0.236 0 C-N-CA 120.456 -0.498 . . . . 0.0 110.549 179.09 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.454 ' O ' ' O ' ' A' ' 12' ' ' LEU . 77.3 mm-40 -63.19 -40.01 96.29 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.39 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.457 ' O ' ' NZ ' ' A' ' 13' ' ' LYS . 12.5 tp-100 -64.08 -41.2 97.4 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-O 120.888 0.375 . . . . 0.0 110.638 179.885 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.6 tp10 -62.73 -44.78 95.33 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.282 -179.289 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.454 ' O ' ' O ' ' A' ' 9' ' ' GLU . 86.1 mt -119.23 136.52 54.17 Favored 'General case' 0 N--CA 1.47 0.569 0 CA-C-O 120.91 0.386 . . . . 0.0 111.029 -179.298 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.457 ' NZ ' ' O ' ' A' ' 10' ' ' GLN . 64.6 mttp -130.0 154.76 47.07 Favored 'General case' 0 N--CA 1.466 0.334 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.43 179.511 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -60.88 -38.1 84.44 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.952 -179.532 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 61.0 tp -59.45 -45.72 90.78 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.519 -0.309 . . . . 0.0 110.427 -179.448 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 36.7 mtmm -79.67 145.49 32.97 Favored 'General case' 0 C--N 1.33 -0.279 0 C-N-CA 120.872 -0.331 . . . . 0.0 110.502 179.649 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.429 ' OD2' HG23 ' A' ' 19' ' ' VAL . 34.2 t0 -159.33 159.92 34.49 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.48 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 53.7 p30 -85.31 2.13 45.41 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.62 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.429 HG23 ' OD2' ' A' ' 17' ' ' ASP . 65.8 t -61.91 -44.78 99.36 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.298 179.882 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.67 -42.41 98.88 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.408 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.63 -39.7 95.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.316 179.64 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.99 -42.32 99.01 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.333 179.905 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 95.2 mtt-85 -62.63 -39.63 94.45 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.521 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.32 -44.54 97.03 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.235 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -62.89 131.73 49.74 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.334 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 33.0 m120 -98.62 135.39 40.21 Favored 'General case' 0 N--CA 1.464 0.249 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.518 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -139.75 133.57 30.66 Favored 'General case' 0 N--CA 1.464 0.262 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.251 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 95.7 mtt-85 -69.95 143.78 52.57 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.532 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 97.7 m-70 -136.07 147.83 48.04 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.514 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 56.7 p30 -88.76 6.23 39.74 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.585 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 56.2 p-80 -154.46 162.24 41.26 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.464 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 32.6 t0 -119.24 6.01 11.22 Favored 'General case' 0 N--CA 1.468 0.439 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.511 -179.888 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 16.2 tm-20 -62.64 -40.44 97.02 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.78 -179.884 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' GLU . . . . . 0.404 ' HA ' ' HE ' ' A' ' 37' ' ' ARG . 88.5 tt0 -61.08 -41.97 97.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.572 -179.702 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.2 -38.86 88.07 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.748 -179.912 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.15 -39.55 93.0 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.038 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.404 ' HE ' ' HA ' ' A' ' 34' ' ' GLU . 86.9 mtm180 -62.86 -39.81 95.55 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 120.643 -0.423 . . . . 0.0 110.576 179.82 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.6 -39.45 93.8 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.517 179.738 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.12 -39.99 92.09 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.537 -179.917 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.15 -44.66 96.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.218 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.89 -42.26 98.87 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.388 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.23 -42.86 99.34 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.544 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.53 -44.11 96.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.246 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.65 -39.69 94.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.264 179.615 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.49 -39.9 92.63 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.549 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.52 -39.5 91.24 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.584 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.8 tttm -85.28 104.05 14.78 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.978 0.418 . . . . 0.0 109.965 179.773 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 26.4 pt20 -158.18 161.42 37.85 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.579 179.859 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.41 -39.24 93.98 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.847 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 73.8 t60 59.29 45.79 13.6 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.56 -179.799 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.4 ' CD2' HH12 ' A' ' 56' ' ' ARG . 63.0 tp -101.26 119.0 38.11 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 116.203 -0.453 . . . . 0.0 109.982 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 53.4 t0 53.36 38.78 28.67 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.616 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.66 2.19 90.44 Favored Glycine 0 CA--C 1.526 0.731 0 N-CA-C 110.921 -0.871 . . . . 0.0 110.921 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 53.23 28.39 7.08 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.716 0.293 . . . . 0.0 110.504 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.2 mt -62.94 -39.72 95.45 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.378 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.4 HH12 ' CD2' ' A' ' 51' ' ' LEU . 89.9 mtm180 -62.42 -40.46 96.62 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.511 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.7 t80 . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 117.984 -1.008 . . . . 0.0 110.45 179.991 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.329 0 N-CA-C 109.511 -1.436 . . . . 0.0 109.511 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 83.4 p -71.1 161.39 31.21 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 120.848 0.356 . . . . 0.0 110.615 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -62.12 -39.51 92.76 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.765 -179.925 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 68.8 p -80.3 162.03 24.78 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.782 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 46.0 pt -100.24 8.89 8.33 Favored 'Isoleucine or valine' 0 C--O 1.232 0.157 0 CA-C-N 116.042 -0.526 . . . . 0.0 110.711 -179.922 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 76.5 mt-30 -63.51 -39.61 94.88 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.872 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.6 mt-10 -63.09 -40.21 96.97 Favored 'General case' 0 C--N 1.329 -0.307 0 C-N-CA 120.771 -0.372 . . . . 0.0 110.703 179.839 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.9 mtmt -63.48 -39.51 94.64 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.453 179.546 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.57 -39.44 94.39 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.615 179.639 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 96.6 mm-40 -64.17 -39.56 94.27 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.243 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.418 ' C ' ' N ' ' A' ' 13' ' ' LYS . 98.6 mt-10 -62.63 -39.66 94.51 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.517 179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.9 tp 45.38 20.48 0.05 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.396 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.418 ' N ' ' C ' ' A' ' 11' ' ' GLU . 57.1 tptt -87.78 125.83 34.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.008 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 82.8 m-20 54.59 38.72 30.37 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.691 -179.927 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.419 ' HG ' ' H ' ' A' ' 17' ' ' ASP . 61.8 tp -101.64 122.92 44.78 Favored 'General case' 0 N--CA 1.465 0.311 0 N-CA-C 109.99 -0.374 . . . . 0.0 109.99 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 48.4 mmtm -91.8 -4.45 54.89 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.289 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.419 ' H ' ' HG ' ' A' ' 15' ' ' LEU . 65.4 t0 -84.4 75.74 10.21 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 120.879 0.371 . . . . 0.0 110.529 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 98.5 m-20 -93.63 -0.09 56.29 Favored 'General case' 0 N--CA 1.465 0.284 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.709 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.414 HG22 ' H ' ' A' ' 19' ' ' VAL . 17.2 m -74.94 -24.89 18.2 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-O 120.812 0.339 . . . . 0.0 110.441 179.793 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -62.09 -41.62 98.38 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.555 179.92 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.2 mt -63.72 -39.72 94.99 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.342 179.694 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 77.9 mm-40 -62.89 -39.54 94.8 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.593 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.68 -43.63 97.49 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.42 -179.884 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.36 -44.3 97.41 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.28 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.3 mtpp -71.4 145.02 49.6 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.606 179.9 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 98.7 m-20 -90.49 -0.0 57.49 Favored 'General case' 0 N--CA 1.464 0.232 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.566 -179.863 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 22.0 tp10 66.94 14.31 9.79 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.673 179.534 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 90.1 mtm180 -62.91 -39.52 94.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.758 0.314 . . . . 0.0 110.601 179.809 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 99.1 m-70 -72.21 144.85 48.34 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.622 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 37.4 t70 -61.34 -43.47 98.82 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.633 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 53.8 p-80 -156.48 162.83 39.94 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.548 -179.863 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.67 142.95 57.86 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.705 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 23.4 pm0 -65.45 -21.05 66.61 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.028 179.873 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' GLU . . . . . 0.526 ' OE1' ' NH1' ' A' ' 37' ' ' ARG . 98.1 mt-10 54.15 33.13 17.25 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.264 -0.426 . . . . 0.0 110.74 179.867 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.7 -39.11 90.34 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.319 -0.4 . . . . 0.0 110.637 179.837 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 60.7 mp0 -61.82 -39.07 90.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.108 -0.497 . . . . 0.0 110.645 -179.62 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ARG . . . . . 0.526 ' NH1' ' OE1' ' A' ' 34' ' ' GLU . 61.9 ttp180 -60.04 -44.13 94.88 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.771 0.319 . . . . 0.0 110.334 -179.727 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 mttp -62.28 -39.78 94.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.349 -0.387 . . . . 0.0 110.478 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -39.89 92.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.666 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.0 mt -63.68 -39.61 94.74 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.438 179.878 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.72 -39.52 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.61 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.4 -43.85 98.16 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.73 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -62.98 -39.86 95.98 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.624 179.804 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.431 HD23 ' CE1' ' A' ' 57' ' ' TYR . 60.3 tp -61.7 -44.39 97.02 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.353 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.6 91.54 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.63 179.902 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -68.6 164.88 20.43 Favored 'General case' 0 CA--C 1.538 0.515 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.136 -179.836 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 63.7 mttp 55.4 41.72 30.75 Favored 'General case' 0 C--N 1.343 0.312 0 C-N-CA 120.776 -0.369 . . . . 0.0 110.658 -179.902 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 64.5 tt0 -136.94 130.05 31.01 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.253 179.827 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 24.4 pt-20 -165.13 27.57 0.06 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.725 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 97.6 m-70 -134.88 148.53 50.13 Favored 'General case' 0 N--CA 1.465 0.306 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.586 -179.862 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.0 mt -63.55 -39.46 94.46 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.212 179.696 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.39 -39.43 90.65 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.373 179.842 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -60.82 -39.0 96.2 Favored Glycine 0 CA--C 1.531 1.07 0 N-CA-C 110.845 -0.902 . . . . 0.0 110.845 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.11 -39.54 95.0 Favored 'General case' 0 CA--C 1.531 0.22 0 O-C-N 122.749 -0.266 . . . . 0.0 111.627 -179.654 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 89.9 mt -62.04 -43.21 99.32 Favored 'General case' 0 C--N 1.33 -0.25 0 N-CA-C 111.917 0.34 . . . . 0.0 111.917 -178.428 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 17.8 ptm180 -75.3 -14.95 60.53 Favored 'General case' 0 C--N 1.329 -0.295 0 C-N-CA 120.726 -0.389 . . . . 0.0 110.973 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' TYR . . . . . 0.431 ' CE1' HD23 ' A' ' 44' ' ' LEU . 83.8 t80 . . . . . 0 C--O 1.22 -0.458 0 CA-C-O 118.104 -0.951 . . . . 0.0 111.07 -179.822 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.273 0 N-CA-C 109.536 -1.426 . . . . 0.0 109.536 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.1 t -150.63 145.09 25.65 Favored 'General case' 0 C--O 1.232 0.157 0 CA-C-O 120.719 0.295 . . . . 0.0 110.49 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.85 -43.64 98.07 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.233 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 82.7 p -127.51 159.88 33.22 Favored 'General case' 0 C--O 1.231 0.103 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.402 -179.819 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.455 HG12 ' H ' ' A' ' 7' ' ' GLU . 20.2 tt -140.58 128.86 24.55 Favored 'Isoleucine or valine' 0 N--CA 1.465 0.298 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.419 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 78.6 mt-30 -115.13 33.15 5.59 Favored 'General case' 0 N--CA 1.465 0.32 0 CA-C-N 115.943 -0.571 . . . . 0.0 109.828 179.763 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.455 ' H ' HG12 ' A' ' 5' ' ' ILE . 42.7 mt-10 65.92 15.57 10.12 Favored 'General case' 0 N--CA 1.462 0.154 0 CA-C-N 115.587 -0.733 . . . . 0.0 111.115 -179.581 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 56.0 mtmt -65.06 -39.32 93.1 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 120.952 0.406 . . . . 0.0 109.908 178.52 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.433 ' O ' ' O ' ' A' ' 12' ' ' LEU . 97.1 mt-10 -63.27 -39.43 94.57 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.901 -0.59 . . . . 0.0 110.457 179.683 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.31 -40.08 95.11 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.273 -0.421 . . . . 0.0 110.651 179.904 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.7 tp10 -61.27 -41.74 97.44 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.616 -179.681 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.433 ' O ' ' O ' ' A' ' 9' ' ' GLU . 89.0 mt -95.53 140.88 29.75 Favored 'General case' 0 N--CA 1.466 0.352 0 CA-C-O 120.908 0.385 . . . . 0.0 110.6 -179.835 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 36.7 mtmm -128.65 148.57 50.81 Favored 'General case' 0 N--CA 1.466 0.366 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.432 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 61.3 t-20 -60.78 -41.78 96.23 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.615 179.939 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 62.5 tp -102.0 122.36 43.92 Favored 'General case' 0 N--CA 1.466 0.332 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.026 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 55.8 mtmt -129.03 148.41 50.98 Favored 'General case' 0 N--CA 1.465 0.319 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.508 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 56.0 p30 -85.84 2.85 44.16 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.539 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.7 t30 -61.12 -40.81 95.17 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.663 179.931 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.7 t -61.65 -44.6 98.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.287 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.38 -39.68 95.17 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.376 -0.374 . . . . 0.0 110.56 179.743 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.83 -39.46 94.28 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.341 179.682 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.79 -42.08 98.55 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.399 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 82.9 mtp180 -63.33 -37.93 89.17 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.001 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 59.4 tp -59.95 -42.47 94.13 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.335 -179.026 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 39.8 mmtt 57.56 165.29 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 N-CA-C 109.921 -0.4 . . . . 0.0 109.921 -179.129 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 62.6 t-20 -88.1 108.06 19.07 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.524 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -61.59 132.63 53.94 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.369 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.46 HH11 ' CB ' ' A' ' 30' ' ' ASP . 15.8 ptm180 -61.53 132.61 53.92 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.82 -179.855 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -75.75 -14.63 60.33 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.882 -179.905 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ASP . . . . . 0.46 ' CB ' HH11 ' A' ' 28' ' ' ARG . 98.5 m-20 -61.83 -39.61 92.42 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.361 -0.381 . . . . 0.0 110.693 -179.809 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 86.5 t60 -99.7 117.52 34.23 Favored 'General case' 0 N--CA 1.464 0.261 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.523 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 65.6 t0 -143.23 112.8 6.91 Favored 'General case' 0 N--CA 1.464 0.251 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.127 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.05 -40.57 94.14 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.615 -179.549 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 96.0 mt-10 57.84 34.28 24.19 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.353 -0.385 . . . . 0.0 110.511 -179.697 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.41 -39.63 91.44 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 120.861 0.362 . . . . 0.0 110.644 179.821 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.95 -39.29 94.18 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.833 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.8 tmt_? -60.36 -44.04 95.97 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.272 -179.829 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -62.28 -39.87 94.39 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.514 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -40.24 94.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.38 -44.7 96.72 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.251 -0.432 . . . . 0.0 110.332 -179.899 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.33 98.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.418 -179.865 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.53 98.73 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.58 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.27 -39.48 94.72 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.595 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.72 -39.67 94.86 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.433 179.737 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.45 -40.56 94.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.46 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.411 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 52.7 t0 52.26 36.4 19.41 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.839 179.863 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.1 mttp -91.81 -3.8 55.67 Favored 'General case' 0 N--CA 1.462 0.166 0 CA-C-O 120.836 0.351 . . . . 0.0 110.488 179.74 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 29.3 mm100 -63.92 -39.77 94.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.426 179.637 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.66 -39.65 94.86 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.532 179.772 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' HIS . . . . . 0.545 ' CE1' ' H ' ' A' ' 52' ' ' ASP . 63.4 t-80 -64.77 137.33 57.73 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.541 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.41 -44.78 96.55 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.388 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.545 ' H ' ' CE1' ' A' ' 50' ' ' HIS . 34.8 t0 51.92 -158.29 0.12 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.385 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.496 ' H ' ' CG ' ' A' ' 52' ' ' ASP . . . -61.42 -39.27 97.05 Favored Glycine 0 CA--C 1.529 0.909 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 55.43 29.53 13.38 Favored 'General case' 0 C--O 1.23 0.079 0 C-N-CA 120.871 -0.332 . . . . 0.0 110.51 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.87 -39.62 94.97 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.33 -0.396 . . . . 0.0 110.422 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 83.6 mtt85 -62.64 -39.5 94.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.536 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.3 t80 . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 117.993 -1.004 . . . . 0.0 110.411 -179.959 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.346 0 N-CA-C 109.522 -1.431 . . . . 0.0 109.522 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 51.0 m 54.36 40.81 32.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.858 0.361 . . . . 0.0 110.623 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 20.7 mmmt -61.98 -39.9 93.78 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.411 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 76.9 p -81.46 161.3 23.73 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.528 179.699 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 45.6 pt -81.94 -26.55 9.47 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.21 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.58 -179.538 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 27.4 mm100 45.66 29.96 0.73 Allowed 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 120.885 0.374 . . . . 0.0 110.472 -179.832 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 98.9 mt-10 52.95 30.22 8.99 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.054 -0.521 . . . . 0.0 111.699 179.447 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.8 mtmt -63.94 -39.64 94.62 Favored 'General case' 0 C--N 1.33 -0.24 0 C-N-CA 120.542 -0.463 . . . . 0.0 110.442 179.132 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.72 -39.86 95.34 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.618 179.852 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 10.1 tt0 -62.24 -42.32 99.21 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.254 179.892 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.404 ' OE2' HD22 ' A' ' 24' ' ' LEU . 88.4 tt0 -63.63 -39.87 95.44 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.435 179.728 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 59.4 tp -60.14 -41.74 93.35 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.91 -0.587 . . . . 0.0 110.784 -179.513 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 68.4 mttm -66.84 141.52 57.66 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 120.931 0.396 . . . . 0.0 110.665 -179.9 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 54.0 p30 -97.43 14.73 25.34 Favored 'General case' 0 N--CA 1.466 0.331 0 CA-C-N 115.934 -0.576 . . . . 0.0 110.767 -179.703 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 83.0 mt -62.38 -39.35 92.9 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.383 -0.372 . . . . 0.0 110.431 179.904 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 26.2 pttm -153.99 162.65 41.05 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.359 -0.382 . . . . 0.0 110.563 179.826 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.412 ' OD2' ' OE1' ' A' ' 20' ' ' GLU . 51.9 t0 57.67 48.37 14.19 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.515 -179.848 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 99.3 m-20 -66.11 -29.13 69.39 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.785 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 64.9 t -60.23 -44.68 96.02 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.352 -0.385 . . . . 0.0 110.582 -179.464 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.412 ' OE1' ' OD2' ' A' ' 17' ' ' ASP . 88.6 tt0 -61.29 -41.88 97.72 Favored 'General case' 0 C--N 1.328 -0.34 0 C-N-CA 120.902 -0.319 . . . . 0.0 110.29 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 61.3 tp -61.01 -44.47 97.37 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.192 179.896 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.85 -41.78 98.25 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.401 179.921 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.44 -43.96 96.29 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.506 -179.873 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.404 HD22 ' OE2' ' A' ' 11' ' ' GLU . 60.6 tp -61.27 -44.33 97.41 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.188 -179.939 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -62.3 131.6 49.89 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.346 179.901 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 64.3 t30 -88.84 106.14 18.19 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.483 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 78.2 mm-40 -62.88 -39.75 95.42 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.53 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.01 143.08 50.9 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.458 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.2 t-80 -65.39 139.46 58.55 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.223 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ASP . . . . . 0.539 ' O ' ' CG ' ' A' ' 31' ' ' HIS . 98.4 m-20 -62.17 -38.53 89.42 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.206 -179.68 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.539 ' CG ' ' O ' ' A' ' 30' ' ' ASP . 26.6 p80 47.4 30.97 1.71 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.36 -179.01 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.415 ' OD1' ' CB ' ' A' ' 35' ' ' ALA . 52.4 p-10 -82.71 173.14 12.17 Favored 'General case' 0 CA--C 1.532 0.275 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.555 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -64.34 -38.61 91.65 Favored 'General case' 0 N--CA 1.463 0.205 0 CA-C-N 116.547 -0.297 . . . . 0.0 111.339 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.91 -39.29 91.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.377 -0.374 . . . . 0.0 110.842 -179.565 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.415 ' CB ' ' OD1' ' A' ' 32' ' ' ASP . . . -61.0 -40.3 93.02 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.333 -0.394 . . . . 0.0 110.428 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -62.11 -42.28 99.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.318 179.875 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.85 -43.62 98.08 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.492 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.65 -44.05 96.88 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.233 -0.439 . . . . 0.0 110.578 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.19 -40.19 92.99 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.51 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.44 -44.39 97.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.65 -42.51 99.0 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.125 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.594 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 62.6 mttp -63.08 -39.62 95.24 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.598 179.688 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.64 -39.71 95.04 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.423 179.674 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.19 93.19 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.598 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.12 -43.37 98.99 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.591 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.73 -44.01 97.16 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' GLN . . . . . 0.497 ' OE1' ' HB2' ' A' ' 54' ' ' ALA . 97.1 mt-30 -80.22 141.41 35.64 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.472 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -64.2 -40.3 95.79 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.801 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 77.9 m80 -138.63 146.67 41.99 Favored 'General case' 0 N--CA 1.465 0.287 0 CA-C-N 116.418 -0.355 . . . . 0.0 110.656 -179.876 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.7 mt -64.42 -39.34 93.66 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.347 179.431 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.45 -39.43 90.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.581 -179.93 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -63.36 -20.61 63.46 Favored Glycine 0 CA--C 1.527 0.817 0 N-CA-C 110.899 -0.88 . . . . 0.0 110.899 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.497 ' HB2' ' OE1' ' A' ' 48' ' ' GLN . . . -60.91 -40.03 91.63 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-O 120.695 0.283 . . . . 0.0 110.76 -179.759 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 83.4 mt 55.69 27.06 10.07 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.407 -179.859 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 58.44 30.71 20.06 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.13 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' TYR . . . . . 0.403 ' OXT' ' O ' ' A' ' 54' ' ' ALA . 90.1 t80 . . . . . 0 C--O 1.221 -0.44 0 CA-C-O 117.987 -1.006 . . . . 0.0 110.455 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.28 0 N-CA-C 109.538 -1.425 . . . . 0.0 109.538 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.1 t -61.11 -43.99 98.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.79 0.329 . . . . 0.0 110.571 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 27.3 mtpp -81.58 164.97 21.53 Favored 'General case' 0 CA--C 1.537 0.464 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.069 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 68.6 p -91.83 -5.32 53.61 Favored 'General case' 0 C--N 1.344 0.369 0 O-C-N 122.087 -0.383 . . . . 0.0 110.561 179.886 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.6 mm -62.03 -45.62 98.32 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.252 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.3 mt-30 -64.21 -39.61 94.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.537 179.708 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.65 -42.21 98.6 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.317 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 21.1 ttmm -60.85 -43.7 97.99 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.193 -0.458 . . . . 0.0 109.957 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.431 ' O ' ' O ' ' A' ' 12' ' ' LEU . 72.7 mm-40 -63.68 -39.44 94.32 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.066 -0.515 . . . . 0.0 110.511 179.68 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.23 -40.11 95.05 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.649 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.18 -39.16 91.77 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.963 -179.715 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.431 ' O ' ' O ' ' A' ' 9' ' ' GLU . 88.7 mt -96.83 140.77 30.89 Favored 'General case' 0 N--CA 1.465 0.324 0 CA-C-O 120.848 0.356 . . . . 0.0 110.543 -179.868 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 68.6 mttm -75.16 141.25 43.68 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.633 179.808 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ASN . . . . . 0.481 ' CG ' ' H ' ' A' ' 15' ' ' LEU . 55.3 t30 -171.04 -161.28 0.21 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.62 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.481 ' H ' ' CG ' ' A' ' 14' ' ' ASN . 67.3 mt 59.75 26.78 15.95 Favored 'General case' 0 C--O 1.232 0.142 0 CA-C-N 116.526 -0.306 . . . . 0.0 111.043 179.822 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.3 pttt -161.53 0.08 0.05 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.449 -0.341 . . . . 0.0 110.81 179.466 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.35 143.76 56.58 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.639 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -62.26 -39.07 91.67 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.993 -179.745 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 13.1 m -66.72 -29.65 47.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 116.427 -0.352 . . . . 0.0 110.698 -179.893 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.88 -41.71 99.5 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.26 179.667 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.65 -39.72 95.04 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.374 179.804 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.83 -42.25 98.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.397 -179.885 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.8 tpp180 -60.87 -43.07 98.92 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.047 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.2 -44.58 97.06 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.338 -179.843 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 64.7 tttp -59.99 -47.89 83.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.359 -0.382 . . . . 0.0 110.67 -179.864 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 50.3 t30 -82.55 108.1 15.7 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 120.929 0.395 . . . . 0.0 110.306 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -111.36 127.32 55.62 Favored 'General case' 0 N--CA 1.466 0.338 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.828 -179.59 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 82.0 mtp180 54.13 47.64 22.77 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.068 -0.514 . . . . 0.0 111.431 179.611 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.418 ' O ' ' CD2' ' A' ' 31' ' ' HIS . 97.1 m-70 55.55 45.63 24.56 Favored 'General case' 0 C--N 1.329 -0.314 0 C-N-CA 120.925 -0.31 . . . . 0.0 110.778 179.333 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 62.4 t0 -61.41 -39.59 91.29 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.794 -179.677 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.418 ' CD2' ' O ' ' A' ' 29' ' ' HIS . 94.2 m-70 58.25 45.19 17.61 Favored 'General case' 0 N--CA 1.464 0.271 0 CA-C-N 116.292 -0.413 . . . . 0.0 111.403 -179.874 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 99.0 m-20 -60.86 146.49 46.27 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.932 0.396 . . . . 0.0 110.47 179.56 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -62.7 -38.39 90.25 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.647 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 96.8 mt-10 -61.94 -39.41 91.98 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.346 -0.388 . . . . 0.0 110.524 179.908 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.08 -39.93 91.79 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.43 -0.35 . . . . 0.0 110.327 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.83 -42.03 98.53 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.384 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 82.0 mtp180 -63.38 -39.62 95.02 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.545 179.745 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.25 -39.76 93.93 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.555 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.33 -40.04 92.78 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.58 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.65 -39.7 95.01 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.388 179.702 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.73 -39.67 94.85 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.566 179.656 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.13 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.664 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.77 -44.08 97.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.61 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.29 -44.78 96.66 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.39 -0.368 . . . . 0.0 110.311 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.59 -40.07 93.47 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.547 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.7 t0 53.69 38.01 27.44 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.651 179.874 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm -96.58 -0.66 48.38 Favored 'General case' 0 N--CA 1.465 0.287 0 CA-C-O 120.796 0.331 . . . . 0.0 110.146 179.703 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 29.3 mm100 -63.54 -39.8 95.35 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.483 179.824 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 24.6 pt-20 -158.64 170.61 21.78 Favored 'General case' 0 CA--C 1.536 0.428 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.124 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 56.2 p-80 -156.92 163.11 39.52 Favored 'General case' 0 C--N 1.343 0.285 0 O-C-N 122.093 -0.379 . . . . 0.0 110.398 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 63.4 tp -102.05 119.39 38.72 Favored 'General case' 0 N--CA 1.465 0.281 0 CA-C-N 116.301 -0.408 . . . . 0.0 109.952 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 65.1 t0 -84.37 63.39 7.76 Favored 'General case' 0 CA--C 1.533 0.316 0 CA-C-N 116.378 -0.374 . . . . 0.0 110.655 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -61.4 -39.03 96.71 Favored Glycine 0 CA--C 1.529 0.937 0 N-CA-C 111.041 -0.824 . . . . 0.0 111.041 179.888 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 54.63 26.7 7.68 Favored 'General case' 0 C--O 1.232 0.136 0 CA-C-O 120.815 0.34 . . . . 0.0 110.616 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.77 -44.37 97.03 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.245 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 95.7 mtm-85 -62.27 -41.39 98.43 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.044 -0.526 . . . . 0.0 110.429 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 91.1 t80 . . . . . 0 C--N 1.325 -0.458 0 CA-C-O 117.965 -1.017 . . . . 0.0 110.474 -179.971 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.339 0 N-CA-C 109.464 -1.454 . . . . 0.0 109.464 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.469 ' O ' HG22 ' A' ' 5' ' ' ILE . 98.6 p -63.5 -23.36 67.36 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.84 0.353 . . . . 0.0 110.574 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 68.6 mttm -69.63 -21.68 63.54 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.684 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 98.3 m -61.82 -41.12 97.38 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.336 -179.442 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.469 HG22 ' O ' ' A' ' 2' ' ' SER . 8.9 tp -50.59 -17.31 0.51 Allowed 'Isoleucine or valine' 0 CA--C 1.534 0.33 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.985 -179.075 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.5 mt-30 -63.02 -37.63 87.97 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 120.906 0.384 . . . . 0.0 110.686 179.773 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.16 -38.28 85.88 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.848 -179.755 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 39.4 ttpt -59.57 -43.52 93.59 Favored 'General case' 0 C--N 1.33 -0.263 0 C-N-CA 120.849 -0.341 . . . . 0.0 110.376 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.431 ' O ' ' O ' ' A' ' 12' ' ' LEU . 88.6 tt0 -61.41 -42.15 98.28 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.434 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.4 tt0 -62.1 -40.62 96.48 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.445 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.45 -39.56 93.77 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.773 -179.811 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.431 ' O ' ' O ' ' A' ' 9' ' ' GLU . 63.2 tp -100.24 118.42 36.5 Favored 'General case' 0 N--CA 1.464 0.263 0 CA-C-N 116.411 -0.359 . . . . 0.0 110.085 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 26.1 pttm -157.64 152.47 25.39 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.277 -0.42 . . . . 0.0 110.621 179.918 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 54.4 p30 -97.92 6.1 48.14 Favored 'General case' 0 N--CA 1.464 0.26 0 CA-C-N 116.403 -0.362 . . . . 0.0 110.917 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 84.3 mt -64.69 -39.27 93.38 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.392 179.706 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -46.24 151.62 0.49 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.649 -179.732 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.84 143.73 57.3 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.542 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 75.4 m-20 -93.61 2.48 56.35 Favored 'General case' 0 N--CA 1.462 0.153 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.532 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.9 t -61.59 -44.8 99.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.278 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.6 -42.33 98.71 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.371 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.66 -39.64 94.85 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.313 179.711 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -61.99 -41.54 98.15 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.517 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 72.0 ttp85 -60.58 -44.3 96.36 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.348 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.28 -44.55 97.05 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.286 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.3 mtpp -71.48 144.17 49.77 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.626 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 83.2 m-20 53.71 40.53 31.59 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.486 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 24.4 pt-20 -65.84 152.38 44.56 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.644 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -154.77 161.25 41.58 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.603 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -156.14 162.79 40.18 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.437 179.846 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 66.2 t0 -147.2 -44.24 0.17 Allowed 'General case' 0 N--CA 1.462 0.151 0 CA-C-N 116.443 -0.344 . . . . 0.0 110.685 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.514 ' ND1' ' O ' ' A' ' 31' ' ' HIS . 58.9 t-80 -149.67 31.86 0.71 Allowed 'General case' 0 N--CA 1.463 0.189 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.456 -179.848 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 57.0 p30 -90.53 5.43 47.8 Favored 'General case' 0 N--CA 1.464 0.228 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.675 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.62 -43.04 99.61 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.354 -179.883 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' GLU . . . . . 0.468 ' CD ' ' CE1' ' A' ' 31' ' ' HIS . 60.3 mp0 -62.91 -37.24 86.19 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.635 179.911 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -59.66 -37.78 79.64 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.091 -0.504 . . . . 0.0 111.114 -179.472 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -59.5 -43.87 93.25 Favored 'General case' 0 C--N 1.33 -0.278 0 C-N-CA 120.881 -0.328 . . . . 0.0 110.625 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 12.6 mpt_? -62.18 -39.57 93.14 Favored 'General case' 0 C--N 1.33 -0.27 0 C-N-CA 120.815 -0.354 . . . . 0.0 110.232 179.67 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.48 -44.13 96.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.621 -179.879 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.09 92.83 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.463 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.33 -44.2 97.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.43 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.47 -42.52 98.91 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.518 -179.887 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.14 -43.39 98.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.648 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 55.9 mtmt -63.0 -39.45 94.81 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.505 179.845 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.21 -44.72 96.82 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.333 -179.825 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.42 -40.07 93.08 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.56 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 53.0 t0 53.56 37.95 27.04 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.637 -179.83 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' LYS . . . . . 0.519 ' O ' ' CD2' ' A' ' 50' ' ' HIS . 62.7 pttt -161.5 -5.26 0.05 OUTLIER 'General case' 0 C--N 1.332 -0.169 0 CA-C-O 120.841 0.353 . . . . 0.0 110.545 179.832 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 30.5 mm100 -94.59 2.67 55.65 Favored 'General case' 0 N--CA 1.465 0.297 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.458 179.867 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 72.5 mm-40 -63.79 -40.48 96.76 Favored 'General case' 0 C--N 1.327 -0.376 0 C-N-CA 120.813 -0.355 . . . . 0.0 111.166 -179.798 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' HIS . . . . . 0.519 ' CD2' ' O ' ' A' ' 47' ' ' LYS . 35.2 p80 -71.13 -20.58 62.3 Favored 'General case' 0 C--N 1.331 -0.226 0 C-N-CA 120.863 -0.335 . . . . 0.0 111.268 -179.533 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 59.5 tp -62.8 -43.06 99.79 Favored 'General case' 0 C--N 1.329 -0.299 0 C-N-CA 120.852 -0.339 . . . . 0.0 110.363 -179.812 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.19 -39.7 91.15 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.618 -179.826 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -61.32 -39.48 97.29 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 110.836 -0.905 . . . . 0.0 110.836 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.81 -40.35 94.97 Favored 'General case' 0 C--N 1.334 -0.101 0 CA-C-O 120.929 0.395 . . . . 0.0 110.523 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.542 ' C ' ' H ' ' A' ' 57' ' ' TYR . 91.9 mt -63.06 -39.44 94.72 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.488 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 55.7 ttt85 67.09 -21.93 0.11 Allowed 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 116.069 -0.514 . . . . 0.0 111.339 -179.884 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' TYR . . . . . 0.542 ' H ' ' C ' ' A' ' 55' ' ' LEU . 91.4 t80 . . . . . 0 C--O 1.219 -0.527 0 CA-C-O 117.934 -1.031 . . . . 0.0 110.485 179.858 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.313 0 N-CA-C 109.572 -1.411 . . . . 0.0 109.572 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 75.1 m -61.98 -40.47 95.72 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.884 0.373 . . . . 0.0 110.566 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LYS . . . . . 0.463 ' O ' ' NE2' ' A' ' 6' ' ' GLN . 63.9 mttp 55.19 37.58 29.12 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.819 179.9 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' THR . . . . . 0.443 ' O ' ' OE1' ' A' ' 6' ' ' GLN . 76.9 p -99.85 5.25 45.45 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-O 120.822 0.344 . . . . 0.0 110.474 179.812 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 97.3 mt -63.08 -44.69 99.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 CA-C-N 116.101 -0.499 . . . . 0.0 111.181 -179.678 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.463 ' NE2' ' O ' ' A' ' 3' ' ' LYS . 18.8 mp0 47.0 37.55 5.18 Favored 'General case' 0 CA--C 1.533 0.309 0 CA-C-O 120.899 0.381 . . . . 0.0 110.102 -179.287 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 77.8 mm-40 53.94 36.51 24.52 Favored 'General case' 0 C--N 1.333 -0.151 0 CA-C-O 120.823 0.344 . . . . 0.0 110.687 179.902 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -61.51 -42.61 99.06 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.94 179.868 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -62.64 -39.51 94.07 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.264 -0.426 . . . . 0.0 110.908 -179.732 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 24.3 tm0? -61.82 -40.52 95.55 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.438 -0.346 . . . . 0.0 110.529 -179.892 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.63 -42.17 98.51 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.405 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.52 -39.54 94.71 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.522 179.767 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 63.2 mttp -74.84 140.27 43.79 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.606 179.891 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 56.4 p30 -119.66 19.31 12.58 Favored 'General case' 0 N--CA 1.466 0.356 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.631 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 62.3 tp -97.49 117.96 32.92 Favored 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.209 -179.633 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm 50.34 39.86 21.27 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.534 -179.913 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 56.5 p30 -87.72 1.76 52.94 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.391 -0.368 . . . . 0.0 110.515 179.789 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -63.06 -39.43 94.7 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.816 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.5 m -71.04 -29.95 39.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 116.297 -0.411 . . . . 0.0 110.312 179.755 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -64.81 -39.41 93.55 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.377 179.354 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.91 -39.61 94.57 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.361 179.69 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.99 -39.59 95.2 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.572 -179.875 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 59.9 ttt85 -60.65 -43.91 97.02 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.454 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.15 -44.57 97.12 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.273 -0.421 . . . . 0.0 110.322 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -62.73 130.44 44.97 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.315 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 62.2 t30 -134.76 -35.91 0.86 Allowed 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.484 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 -132.28 147.85 52.42 Favored 'General case' 0 N--CA 1.465 0.324 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.516 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.413 ' O ' ' OD1' ' A' ' 32' ' ' ASP . 46.0 mmm-85 -62.72 -39.41 93.98 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.303 179.866 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.17 -46.24 90.38 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.685 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.29 -39.52 90.73 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.544 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 58.7 t-80 -60.77 -44.42 96.8 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.787 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ASP . . . . . 0.413 ' OD1' ' O ' ' A' ' 28' ' ' ARG . 8.7 m-20 -60.8 -38.66 86.15 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.944 -179.555 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 96.1 mt-10 57.43 34.09 24.18 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.489 -179.669 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.03 -41.67 98.34 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.412 -0.358 . . . . 0.0 110.551 179.915 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.99 -39.96 91.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.689 -179.797 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.37 -42.12 98.2 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.417 -179.927 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -63.25 -39.46 94.66 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.33 179.823 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -62.27 -39.59 93.43 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.384 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.39 -39.96 92.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.535 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.19 -44.59 97.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.306 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 72.9 mm-40 -63.75 -39.62 94.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.608 179.657 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.7 98.46 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.646 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.33 -39.43 94.53 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.5 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.43 -44.06 97.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.257 -0.428 . . . . 0.0 110.049 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.16 -39.6 90.72 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.446 179.865 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.18 -39.45 90.22 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.596 -179.922 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 99.2 mttt -87.49 99.74 12.25 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-O 120.883 0.373 . . . . 0.0 110.273 179.801 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 72.3 tp60 -62.78 -41.16 99.13 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.667 -179.863 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 53.6 tt0 -172.4 41.97 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.272 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.34 -179.846 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' HIS . . . . . 0.463 ' C ' ' H ' ' A' ' 52' ' ' ASP . 44.1 m170 -63.07 -40.04 96.5 Favored 'General case' 0 C--N 1.333 -0.138 0 C-N-CA 120.871 -0.332 . . . . 0.0 110.713 -179.812 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 66.7 mt 55.14 8.12 0.23 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 120.939 0.399 . . . . 0.0 110.131 179.886 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ASP . . . . . 0.463 ' H ' ' C ' ' A' ' 50' ' ' HIS . 67.8 t0 -60.13 -43.32 95.78 Favored 'General case' 0 C--N 1.324 -0.542 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.681 -179.772 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.526 ' CA ' HH11 ' A' ' 56' ' ' ARG . . . 77.68 15.39 81.36 Favored Glycine 0 CA--C 1.526 0.724 0 N-CA-C 110.939 -0.864 . . . . 0.0 110.939 179.931 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -60.73 -39.68 89.53 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 120.688 0.28 . . . . 0.0 110.635 -179.782 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 61.4 tp -60.81 -45.72 93.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.375 -0.375 . . . . 0.0 110.441 -179.871 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.526 HH11 ' CA ' ' A' ' 53' ' ' GLY . 89.8 mtm180 -63.03 -40.91 99.15 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.937 0.399 . . . . 0.0 110.667 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 79.6 m-85 . . . . . 0 C--O 1.22 -0.454 0 CA-C-O 117.952 -1.023 . . . . 0.0 110.465 179.882 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.247 0 N-CA-C 109.529 -1.428 . . . . 0.0 109.529 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 98.9 p -63.56 -23.38 67.36 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 120.785 0.326 . . . . 0.0 110.588 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 23.3 pttp -62.25 -19.96 63.74 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.883 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 72.9 p -89.37 -0.19 57.3 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.866 -179.706 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 20.1 tt -58.87 -22.88 22.38 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.546 -0.297 . . . . 0.0 110.58 -179.829 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.463 ' O ' ' OE1' ' A' ' 10' ' ' GLN . 29.4 mm100 -64.28 -39.36 93.77 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.398 -0.365 . . . . 0.0 110.224 179.658 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.58 -37.03 82.37 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.566 179.841 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 18.8 ttmm -59.02 -38.29 78.93 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.94 -179.319 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.7 mt-10 -60.31 -42.97 96.65 Favored 'General case' 0 C--N 1.329 -0.317 0 C-N-CA 120.732 -0.387 . . . . 0.0 111.556 -178.884 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLN . . . . . 0.463 ' OE1' ' O ' ' A' ' 6' ' ' GLN . 25.5 mp0 -65.12 -39.12 92.64 Favored 'General case' 0 C--N 1.33 -0.249 0 C-N-CA 120.396 -0.521 . . . . 0.0 110.325 179.38 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.86 -39.62 94.95 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.862 -179.807 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.78 -41.19 97.99 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.398 -0.364 . . . . 0.0 111.247 -179.611 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.455 ' O ' ' O ' ' A' ' 10' ' ' GLN . 64.8 mttp -136.8 142.93 42.94 Favored 'General case' 0 N--CA 1.468 0.452 0 CA-C-O 120.833 0.349 . . . . 0.0 110.799 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -62.02 -39.78 93.44 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.595 179.799 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.521 ' C ' HD12 ' A' ' 15' ' ' LEU . 1.1 pp -166.61 173.6 9.56 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.792 179.839 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -65.19 130.03 41.88 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.712 -179.696 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 30.4 t70 -135.07 -12.33 2.18 Favored 'General case' 0 N--CA 1.465 0.318 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.524 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 67.2 m-80 -62.62 -38.82 91.71 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.952 -179.818 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 8.6 p -52.45 -22.23 3.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.341 -0.39 . . . . 0.0 111.184 -179.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 97.7 mt-10 -63.6 -39.5 94.54 Favored 'General case' 0 C--N 1.33 -0.273 0 C-N-CA 120.711 -0.395 . . . . 0.0 110.476 179.715 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.9 mt -63.44 -39.69 95.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.905 0.383 . . . . 0.0 110.264 179.656 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.525 ' OE2' ' ND2' ' A' ' 26' ' ' ASN . 15.9 tm-20 -61.9 -41.84 98.39 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.416 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.431 ' O ' ' O ' ' A' ' 26' ' ' ASN . 43.8 ttm180 -60.86 -43.8 97.88 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.511 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 59.9 tp -61.7 -43.05 99.61 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.598 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 59.9 mtpt -61.54 -40.42 94.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.087 -179.405 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.525 ' ND2' ' OE2' ' A' ' 22' ' ' GLU . 98.5 m-20 -97.48 125.32 42.09 Favored 'General case' 0 N--CA 1.465 0.294 0 CA-C-O 120.843 0.354 . . . . 0.0 110.704 -179.921 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 99.5 mt-10 -85.63 -11.21 54.44 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.779 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.61 -39.97 95.47 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.362 -0.381 . . . . 0.0 110.709 -179.803 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 99.5 m-70 -79.65 147.89 31.84 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.529 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 41.5 t0 54.58 40.44 31.85 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.597 179.867 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.62 -45.13 95.18 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-O 120.738 0.304 . . . . 0.0 110.907 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -60.68 -38.66 85.71 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.046 -179.564 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 95.7 mt-10 57.44 32.76 22.31 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.347 -0.388 . . . . 0.0 110.484 -179.531 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.52 -41.26 98.74 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.586 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.86 -40.17 91.93 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.714 -179.654 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.71 -39.39 94.2 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.441 179.638 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.57 -43.71 96.99 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.7 -43.98 97.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.391 179.884 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.22 -39.8 91.61 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.498 179.904 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -60.89 -44.48 97.05 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -42.32 98.82 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.284 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.3 -42.97 99.55 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.586 179.864 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.91 -43.25 98.8 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.146 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.421 ' O ' ' OE1' ' A' ' 49' ' ' GLU . 83.5 mt -63.44 -40.01 96.01 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.286 -0.415 . . . . 0.0 110.251 179.685 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.4 -39.86 92.26 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.442 179.822 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.09 -41.87 97.46 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.673 -179.908 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.9 tttm -79.44 104.58 10.15 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.968 0.413 . . . . 0.0 110.105 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 98.0 mt-30 44.58 -122.89 0.93 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.525 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.421 ' OE1' ' O ' ' A' ' 44' ' ' LEU . 98.9 mt-10 49.86 29.78 3.51 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-O 120.753 0.311 . . . . 0.0 110.566 -179.884 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 57.0 t-80 -61.0 -45.96 92.7 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.816 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.54 -39.84 95.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.696 179.905 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -71.06 163.18 28.1 Favored 'General case' 0 CA--C 1.538 0.494 0 CA-C-N 116.38 -0.373 . . . . 0.0 110.09 -179.84 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.67 1.67 90.26 Favored Glycine 0 C--N 1.343 0.946 0 N-CA-C 110.931 -0.867 . . . . 0.0 110.931 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.48 -40.27 93.96 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 120.855 0.359 . . . . 0.0 110.616 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.45 -44.48 97.03 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.409 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 77.2 mtp85 -62.73 -39.61 94.62 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.552 -179.911 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' TYR . . . . . 0.412 ' CD2' ' O ' ' A' ' 57' ' ' TYR . 90.5 t80 . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.009 -0.996 . . . . 0.0 110.437 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.322 0 N-CA-C 109.637 -1.385 . . . . 0.0 109.637 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.415 ' O ' HG22 ' A' ' 5' ' ' ILE . 74.1 m -62.14 -40.4 95.81 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.793 0.33 . . . . 0.0 110.449 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 27.4 mmtp -63.41 -38.38 90.92 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.742 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 77.3 p -91.04 7.27 41.24 Favored 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 116.145 -0.479 . . . . 0.0 111.493 -179.141 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.415 HG22 ' O ' ' A' ' 2' ' ' SER . 19.3 tt -56.25 -22.76 14.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 C-N-CA 120.811 -0.356 . . . . 0.0 110.823 -179.609 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.3 mt-30 -64.94 -39.36 93.38 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 116.479 -0.328 . . . . 0.0 110.906 179.771 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 72.3 mm-40 -63.54 -39.63 94.9 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.827 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -61.07 -43.43 98.9 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.791 -179.776 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.434 ' O ' ' O ' ' A' ' 12' ' ' LEU . 97.0 mt-10 -63.4 -39.64 95.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.739 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.25 -39.7 93.75 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.909 -179.845 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.8 mt-10 -61.98 -39.52 92.45 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.1 -0.5 . . . . 0.0 111.493 -179.264 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.434 ' O ' ' O ' ' A' ' 9' ' ' GLU . 84.5 mt -106.22 137.21 44.57 Favored 'General case' 0 N--CA 1.467 0.424 0 CA-C-O 120.989 0.424 . . . . 0.0 111.133 -179.229 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 62.2 pttt -156.65 143.91 18.93 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.35 179.065 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 66.3 t30 -64.68 -41.42 96.06 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.969 -0.559 . . . . 0.0 112.252 -179.001 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 85.8 mt -101.66 145.44 29.09 Favored 'General case' 0 N--CA 1.467 0.394 0 CA-C-O 121.095 0.474 . . . . 0.0 111.246 -178.81 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 62.6 mttp -62.35 -39.44 93.12 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.758 -0.656 . . . . 0.0 110.303 179.565 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.22 142.87 57.45 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.457 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 60.5 t30 -103.13 23.78 11.84 Favored 'General case' 0 N--CA 1.466 0.338 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.584 -179.809 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 26.4 m -70.27 -23.72 25.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.473 179.857 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -63.37 -39.71 95.28 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.512 179.726 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.84 -43.6 98.51 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.085 179.886 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.22 -39.14 91.82 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.597 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 78.9 ttt-85 -60.13 -44.12 95.16 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 61.2 tp -61.31 -44.88 96.46 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.082 179.804 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -69.99 137.17 51.18 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.47 179.834 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 65.0 t30 57.04 53.93 7.47 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.386 -0.37 . . . . 0.0 111.014 179.667 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.9 mp0 -53.39 142.04 22.84 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.375 -0.375 . . . . 0.0 110.379 -179.615 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.67 -39.35 93.65 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.732 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.518 ' CE1' ' OE2' ' A' ' 34' ' ' GLU . 98.2 m-70 -94.04 130.51 40.15 Favored 'General case' 0 N--CA 1.464 0.255 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.488 -179.827 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 57.0 p30 -90.0 6.22 43.16 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.82 -179.89 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 50.1 m80 -105.88 122.01 45.25 Favored 'General case' 0 N--CA 1.467 0.383 0 CA-C-O 121.055 0.455 . . . . 0.0 110.597 -179.862 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 67.0 t0 -62.62 -41.48 99.03 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.923 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.66 -42.95 98.07 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.792 -179.4 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' GLU . . . . . 0.518 ' OE2' ' CE1' ' A' ' 29' ' ' HIS . 88.3 tt0 -61.8 -42.39 98.95 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-O 120.851 0.358 . . . . 0.0 110.316 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.72 -39.59 92.06 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.414 179.727 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -61.57 -39.87 92.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.042 -0.526 . . . . 0.0 110.671 -179.916 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 76.8 ttt180 -59.71 -44.57 93.66 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.366 -0.379 . . . . 0.0 110.481 -179.652 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LYS . . . . . 0.42 ' HZ3' ' HG2' ' A' ' 34' ' ' GLU . 63.0 mttp -62.46 -39.6 93.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.521 179.684 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.79 91.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.506 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.4 tp -60.79 -44.25 97.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.293 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 73.4 mm-40 -63.52 -39.52 94.64 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.415 179.632 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.17 -42.51 98.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.533 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.459 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 97.8 mttt -62.81 -39.28 93.81 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.626 179.806 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 62.0 tp -63.16 -43.9 96.98 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.447 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -62.17 -40.23 95.31 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.04 -0.527 . . . . 0.0 112.113 -179.129 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ASP . . . . . 0.459 ' OD1' ' O ' ' A' ' 43' ' ' LYS . 55.0 p30 -95.67 20.5 9.62 Favored 'General case' 0 N--CA 1.468 0.448 0 CA-C-O 120.706 0.289 . . . . 0.0 111.047 -178.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -53.88 -23.0 11.17 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-O 120.811 0.339 . . . . 0.0 110.278 -179.629 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 97.2 mt-30 44.01 -159.72 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.287 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.485 179.742 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.523 ' OE1' ' ND1' ' A' ' 50' ' ' HIS . 16.4 tm-20 -63.36 -39.01 93.37 Favored 'General case' 0 C--O 1.232 0.161 0 CA-C-O 120.694 0.283 . . . . 0.0 110.558 179.924 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' HIS . . . . . 0.572 ' CD2' ' H ' ' A' ' 53' ' ' GLY . 18.5 p-80 -151.53 168.15 25.83 Favored 'General case' 0 CA--C 1.542 0.643 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.475 -179.769 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' LEU . . . . . 0.406 ' N ' ' CD2' ' A' ' 51' ' ' LEU . 3.9 mm? -102.13 -27.31 12.98 Favored 'General case' 0 N--CA 1.47 0.534 0 O-C-N 122.129 -0.357 . . . . 0.0 110.786 -178.847 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 67.2 t0 -57.96 -39.37 77.95 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.698 -179.101 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.572 ' H ' ' CD2' ' A' ' 50' ' ' HIS . . . -61.27 -38.09 95.09 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.006 -0.837 . . . . 0.0 111.006 179.791 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -78.32 -2.75 39.61 Favored 'General case' 0 CA--C 1.528 0.113 0 O-C-N 122.658 -0.319 . . . . 0.0 111.244 -179.543 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 59.5 tp -60.27 -43.01 96.56 Favored 'General case' 0 C--N 1.328 -0.368 0 C-N-CA 120.883 -0.327 . . . . 0.0 110.367 -179.645 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 41.4 ptt180 -60.71 -20.62 61.57 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.847 0.356 . . . . 0.0 110.564 -179.817 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 91.0 t80 . . . . . 0 C--O 1.221 -0.422 0 CA-C-O 117.975 -1.012 . . . . 0.0 110.329 179.997 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.305 0 N-CA-C 109.528 -1.429 . . . . 0.0 109.528 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.0 t -151.36 147.61 27.13 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-O 120.837 0.351 . . . . 0.0 110.489 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 62.9 mttp -61.9 -39.06 90.68 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.637 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 99.0 m -60.75 -45.0 95.99 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.804 -179.803 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 93.0 mt -61.48 -44.9 99.36 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 116.423 -0.353 . . . . 0.0 110.326 -179.889 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.4 tt0 -61.5 -41.53 97.42 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.634 -179.877 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 71.8 mm-40 -63.96 -39.53 94.35 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.493 179.609 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.8 -43.97 97.45 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.588 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.61 -39.53 94.59 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.507 179.654 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 12.5 tp-100 -62.21 -40.61 96.68 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.454 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.71 -42.22 98.66 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.21 179.858 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.39 -39.54 94.78 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.429 179.736 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 68.6 mttm -74.13 144.09 45.05 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.528 179.813 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 62.1 t30 -94.15 12.16 27.51 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.592 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 62.3 tp -102.05 122.48 44.18 Favored 'General case' 0 N--CA 1.465 0.316 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.114 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 33.7 mmtp -128.92 148.46 50.92 Favored 'General case' 0 N--CA 1.466 0.372 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.066 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.8 m-20 -62.79 143.5 57.46 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.516 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.6 t30 -61.15 -41.02 96.0 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.628 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.4 t -61.62 -44.91 99.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.247 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.62 -41.53 97.6 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.364 -179.931 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.08 -43.78 98.37 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.373 -179.853 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.08 -43.05 99.48 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.4 -0.363 . . . . 0.0 110.452 -179.864 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 90.6 mmt-85 -63.79 -38.65 91.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.362 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.2 tp -60.53 -42.95 97.53 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.716 -179.615 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 54.0 mtpt 58.65 162.13 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.343 -179.678 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 53.7 p30 -89.71 5.94 43.66 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 116.332 -0.394 . . . . 0.0 110.713 179.92 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -138.88 133.27 31.72 Favored 'General case' 0 N--CA 1.465 0.294 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.088 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 84.6 mtp180 -132.31 148.55 52.44 Favored 'General case' 0 N--CA 1.466 0.346 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.459 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 97.7 m-70 -135.87 146.2 47.19 Favored 'General case' 0 N--CA 1.466 0.329 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.437 179.933 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.63 -39.76 92.44 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.579 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.5 m80 -136.36 148.0 47.64 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.476 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.86 -39.31 91.42 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.787 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 23.1 pt-20 -60.33 -20.17 58.23 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.715 -179.34 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -61.67 -41.54 97.69 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.478 -0.328 . . . . 0.0 110.489 -179.915 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.44 -39.95 92.67 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.518 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -63.41 -39.35 94.26 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.606 179.721 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -62.98 -39.53 94.99 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.454 179.801 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 3.4 mmmm -61.97 -39.65 92.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.674 -179.869 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.43 -40.28 93.88 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.613 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.9 -39.39 94.07 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.435 179.681 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.72 -42.27 98.73 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.52 -179.808 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.33 -39.93 92.34 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.363 -0.381 . . . . 0.0 110.681 -179.84 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -61.1 -44.52 97.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.247 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.6 mt -64.57 -38.91 92.66 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.448 179.675 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.3 -38.73 87.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.987 -0.552 . . . . 0.0 111.275 -179.662 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.2 m-20 -59.98 -40.66 89.88 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.405 -0.361 . . . . 0.0 110.997 -179.15 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 63.3 mttp 55.17 17.53 2.03 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.298 -0.41 . . . . 0.0 111.581 179.319 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 94.7 mt-30 -65.41 -39.32 92.02 Favored 'General case' 0 C--N 1.327 -0.374 0 C-N-CA 120.628 -0.429 . . . . 0.0 110.941 179.443 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.41 -39.43 94.49 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.811 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 60.2 m170 -62.87 -40.74 98.41 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.446 -0.343 . . . . 0.0 110.527 -179.814 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 8.8 mp -70.76 -40.53 72.62 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.114 179.581 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 68.0 t0 -61.35 -44.71 96.72 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.085 -0.507 . . . . 0.0 110.732 -179.683 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 75.32 14.8 81.6 Favored Glycine 0 CA--C 1.527 0.791 0 N-CA-C 110.9 -0.88 . . . . 0.0 110.9 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -82.74 -2.87 55.54 Favored 'General case' 0 C--N 1.333 -0.124 0 CA-C-O 120.75 0.309 . . . . 0.0 110.908 -179.772 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.01 -39.66 93.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.363 -0.38 . . . . 0.0 110.932 -179.468 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ARG . . . . . 0.419 ' O ' ' OXT' ' A' ' 57' ' ' TYR . 17.9 ptm180 -62.97 -21.63 66.24 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.839 0.352 . . . . 0.0 110.685 -179.892 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' TYR . . . . . 0.47 ' O ' ' CG ' ' A' ' 57' ' ' TYR . 90.9 t80 . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 117.965 -1.017 . . . . 0.0 110.399 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.782 0.325 . . . . 0.0 110.748 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.15 -39.55 93.0 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.038 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 86.9 mtm180 -62.86 -39.81 95.55 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 120.643 -0.423 . . . . 0.0 110.576 179.82 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.6 -39.45 93.8 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.517 179.738 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.12 -39.99 92.09 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.537 -179.917 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.15 -44.66 96.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.218 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.89 -42.26 98.87 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.388 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.23 -42.86 99.34 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.544 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.53 -44.11 96.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.246 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.65 -39.69 94.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.264 179.615 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.549 179.979 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.46 0.071 0 CA-C-O 120.84 0.352 . . . . 0.0 110.637 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 60.7 mp0 -61.82 -39.07 90.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.108 -0.497 . . . . 0.0 110.645 -179.62 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 61.9 ttp180 -60.04 -44.13 94.88 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.771 0.319 . . . . 0.0 110.334 -179.727 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 mttp -62.28 -39.78 94.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.349 -0.387 . . . . 0.0 110.478 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -39.89 92.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.666 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.0 mt -63.68 -39.61 94.74 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.438 179.878 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.72 -39.52 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.61 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.4 -43.85 98.16 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.73 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -62.98 -39.86 95.98 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.624 179.804 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.3 tp -61.7 -44.39 97.02 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.353 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.63 179.902 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.162 0 CA-C-O 120.861 0.362 . . . . 0.0 110.644 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.95 -39.29 94.18 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.833 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.8 tmt_? -60.36 -44.04 95.97 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.272 -179.829 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -62.28 -39.87 94.39 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.514 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -40.24 94.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.38 -44.7 96.72 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.251 -0.432 . . . . 0.0 110.332 -179.899 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.33 98.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.418 -179.865 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.53 98.73 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.58 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.27 -39.48 94.72 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.595 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.72 -39.67 94.86 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.433 179.737 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.46 179.948 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.78 0.324 . . . . 0.0 110.428 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -62.11 -42.28 99.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.318 179.875 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.85 -43.62 98.08 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.492 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.65 -44.05 96.88 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.233 -0.439 . . . . 0.0 110.578 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.19 -40.19 92.99 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.51 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.44 -44.39 97.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.65 -42.51 99.0 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.125 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.594 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 62.6 mttp -63.08 -39.62 95.24 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.598 179.688 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.64 -39.71 95.04 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.423 179.674 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.333 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.598 179.979 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.058 0 CA-C-O 120.826 0.346 . . . . 0.0 110.327 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.83 -42.03 98.53 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.384 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 82.0 mtp180 -63.38 -39.62 95.02 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.545 179.745 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.25 -39.76 93.93 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.555 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.33 -40.04 92.78 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.58 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.65 -39.7 95.01 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.388 179.702 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.73 -39.67 94.85 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.566 179.656 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.13 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.664 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.77 -44.08 97.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.61 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.29 -44.78 96.66 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.39 -0.368 . . . . 0.0 110.311 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.547 179.987 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.143 0 CA-C-O 120.614 0.245 . . . . 0.0 111.114 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -59.5 -43.87 93.25 Favored 'General case' 0 C--N 1.33 -0.278 0 C-N-CA 120.881 -0.328 . . . . 0.0 110.625 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 12.6 mpt_? -62.18 -39.57 93.14 Favored 'General case' 0 C--N 1.33 -0.27 0 C-N-CA 120.815 -0.354 . . . . 0.0 110.232 179.67 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.48 -44.13 96.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.621 -179.879 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.09 92.83 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.463 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.33 -44.2 97.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.43 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.47 -42.52 98.91 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.518 -179.887 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.14 -43.39 98.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.648 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 55.9 mtmt -63.0 -39.45 94.81 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.505 179.845 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.21 -44.72 96.82 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.333 -179.825 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.28 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.56 179.959 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.102 0 CA-C-O 120.698 0.285 . . . . 0.0 110.689 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.37 -42.12 98.2 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.417 -179.927 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -63.25 -39.46 94.66 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.33 179.823 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -62.27 -39.59 93.43 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.384 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.39 -39.96 92.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.535 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.19 -44.59 97.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.306 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 72.9 mm-40 -63.75 -39.62 94.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.608 179.657 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.7 98.46 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.646 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.33 -39.43 94.53 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.5 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.43 -44.06 97.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.257 -0.428 . . . . 0.0 110.049 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.364 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.446 179.865 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.074 0 CA-C-O 120.725 0.298 . . . . 0.0 110.714 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.71 -39.39 94.2 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.441 179.638 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.57 -43.71 96.99 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.7 -43.98 97.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.391 179.884 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.22 -39.8 91.61 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.498 179.904 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -60.89 -44.48 97.05 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -42.32 98.82 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.284 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.3 -42.97 99.55 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.586 179.864 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.91 -43.25 98.8 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.146 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.44 -40.01 96.01 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.286 -0.415 . . . . 0.0 110.251 179.685 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.442 179.822 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.946 0.403 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -61.57 -39.87 92.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.042 -0.526 . . . . 0.0 110.671 -179.916 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 76.8 ttt180 -59.71 -44.57 93.66 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.366 -0.379 . . . . 0.0 110.481 -179.652 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -62.46 -39.6 93.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.521 179.684 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.79 91.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.506 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.4 tp -60.79 -44.25 97.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.293 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 73.4 mm-40 -63.52 -39.52 94.64 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.415 179.632 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.17 -42.51 98.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.533 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -62.81 -39.28 93.81 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.626 179.806 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 62.0 tp -63.16 -43.9 96.98 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.447 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.246 0 CA-C-N 116.04 -0.527 . . . . 0.0 112.113 -179.129 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.784 0.326 . . . . 0.0 110.518 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -63.41 -39.35 94.26 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.606 179.721 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -62.98 -39.53 94.99 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.454 179.801 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 3.4 mmmm -61.97 -39.65 92.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.674 -179.869 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.43 -40.28 93.88 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.613 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.9 -39.39 94.07 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.435 179.681 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.72 -42.27 98.73 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.52 -179.808 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.33 -39.93 92.34 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.363 -0.381 . . . . 0.0 110.681 -179.84 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -61.1 -44.52 97.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.247 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.6 mt -64.57 -38.91 92.66 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.448 179.675 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.308 0 CA-C-N 115.987 -0.552 . . . . 0.0 111.275 -179.662 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.351 0 N-CA-C 109.537 -1.425 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 99.1 p -63.57 -23.05 67.23 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.79 0.329 . . . . 0.0 110.556 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.63 -44.09 96.77 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.56 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 55.9 p -80.25 158.84 26.08 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.619 179.739 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.432 HG22 ' H ' ' A' ' 7' ' ' GLU . 97.0 mt -62.95 -46.42 96.37 Favored 'Isoleucine or valine' 0 CA--C 1.532 0.283 0 CA-C-N 116.143 -0.48 . . . . 0.0 111.723 -178.772 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 95.3 mt-30 47.21 35.19 3.5 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 120.743 0.306 . . . . 0.0 111.211 -179.78 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.432 ' H ' HG22 ' A' ' 5' ' ' ILE . 78.0 mm-40 46.76 31.55 1.47 Allowed 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.251 -0.432 . . . . 0.0 111.892 179.205 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.8 mtmt -63.65 -39.45 94.37 Favored 'General case' 0 C--N 1.331 -0.236 0 C-N-CA 120.456 -0.498 . . . . 0.0 110.549 179.09 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.454 ' O ' ' O ' ' A' ' 12' ' ' LEU . 77.3 mm-40 -63.19 -40.01 96.29 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.39 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.475 ' NE2' ' NZ ' ' A' ' 13' ' ' LYS . 72.2 tp60 -64.08 -41.2 97.4 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-O 120.888 0.375 . . . . 0.0 110.638 179.885 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.6 tp10 -62.73 -44.78 95.33 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.282 -179.289 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.454 ' O ' ' O ' ' A' ' 9' ' ' GLU . 86.1 mt -119.23 136.52 54.17 Favored 'General case' 0 N--CA 1.47 0.569 0 CA-C-O 120.91 0.386 . . . . 0.0 111.029 -179.298 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.475 ' NZ ' ' NE2' ' A' ' 10' ' ' GLN . 64.6 mttp -130.0 154.76 47.07 Favored 'General case' 0 N--CA 1.466 0.334 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.43 179.511 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -60.88 -38.1 84.44 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.952 -179.532 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 61.0 tp -59.45 -45.72 90.78 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.519 -0.309 . . . . 0.0 110.427 -179.448 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 36.7 mtmm -79.67 145.49 32.97 Favored 'General case' 0 C--N 1.33 -0.279 0 C-N-CA 120.872 -0.331 . . . . 0.0 110.502 179.649 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.429 ' OD2' HG23 ' A' ' 19' ' ' VAL . 34.2 t0 -159.33 159.92 34.49 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.48 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 53.7 p30 -85.31 2.13 45.41 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.62 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.429 HG23 ' OD2' ' A' ' 17' ' ' ASP . 65.8 t -61.91 -44.78 99.36 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.298 179.882 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.67 -42.41 98.88 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.408 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.63 -39.7 95.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.316 179.64 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.99 -42.32 99.01 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.333 179.905 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 95.2 mtt-85 -62.63 -39.63 94.45 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.521 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.32 -44.54 97.03 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.235 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 65.0 tttp -62.89 131.73 49.74 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.334 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 33.0 m120 -98.62 135.39 40.21 Favored 'General case' 0 N--CA 1.464 0.249 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.518 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -139.75 133.57 30.66 Favored 'General case' 0 N--CA 1.464 0.262 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.251 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 95.7 mtt-85 -69.95 143.78 52.57 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.532 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 97.7 m-70 -136.07 147.83 48.04 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.514 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 56.7 p30 -88.76 6.23 39.74 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.585 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 56.2 p-80 -154.46 162.24 41.26 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.464 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 32.6 t0 -119.24 6.01 11.22 Favored 'General case' 0 N--CA 1.468 0.439 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.511 -179.888 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 16.2 tm-20 -62.64 -40.44 97.02 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.78 -179.884 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . 0.404 ' HA ' ' HE ' ' A' ' 37' ' ' ARG . 88.5 tt0 -61.08 -41.97 97.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.572 -179.702 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.2 -38.86 88.07 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.748 -179.912 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.15 -39.55 93.0 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.038 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.404 ' HE ' ' HA ' ' A' ' 34' ' ' GLU . 86.9 mtm180 -62.86 -39.81 95.55 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 120.643 -0.423 . . . . 0.0 110.576 179.82 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 98.1 mttt -62.6 -39.45 93.8 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.517 179.738 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.12 -39.99 92.09 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.537 -179.917 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.15 -44.66 96.98 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.218 -179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.89 -42.26 98.87 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.388 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.23 -42.86 99.34 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.544 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.53 -44.11 96.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.246 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.65 -39.69 94.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.264 179.615 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.49 -39.9 92.63 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.549 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.52 -39.5 91.24 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.584 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.8 tttm -85.28 104.05 14.78 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.978 0.418 . . . . 0.0 109.965 179.773 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 26.4 pt20 -158.18 161.42 37.85 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.579 179.859 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.41 -39.24 93.98 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.847 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 73.8 t60 59.29 45.79 13.6 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.56 -179.799 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.4 ' CD2' HH12 ' A' ' 56' ' ' ARG . 63.0 tp -101.26 119.0 38.11 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 116.203 -0.453 . . . . 0.0 109.982 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 53.4 t0 53.36 38.78 28.67 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.616 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.66 2.19 90.44 Favored Glycine 0 CA--C 1.526 0.731 0 N-CA-C 110.921 -0.871 . . . . 0.0 110.921 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 53.23 28.39 7.08 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.716 0.293 . . . . 0.0 110.504 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 91.2 mt -62.94 -39.72 95.45 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.378 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.4 HH12 ' CD2' ' A' ' 51' ' ' LEU . 89.9 mtm180 -62.42 -40.46 96.62 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.511 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.7 t80 . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 117.984 -1.008 . . . . 0.0 110.45 179.991 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.329 0 N-CA-C 109.511 -1.436 . . . . 0.0 109.511 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 83.4 p -71.1 161.39 31.21 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 120.848 0.356 . . . . 0.0 110.615 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 63.0 mttp -62.12 -39.51 92.76 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.765 -179.925 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 68.8 p -80.3 162.03 24.78 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.782 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 46.0 pt -100.24 8.89 8.33 Favored 'Isoleucine or valine' 0 C--O 1.232 0.157 0 CA-C-N 116.042 -0.526 . . . . 0.0 110.711 -179.922 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 76.5 mt-30 -63.51 -39.61 94.88 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.872 -179.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 97.6 mt-10 -63.09 -40.21 96.97 Favored 'General case' 0 C--N 1.329 -0.307 0 C-N-CA 120.771 -0.372 . . . . 0.0 110.703 179.839 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.9 mtmt -63.48 -39.51 94.64 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.453 179.546 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.57 -39.44 94.39 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.615 179.639 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 96.6 mm-40 -64.17 -39.56 94.27 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.243 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.418 ' C ' ' N ' ' A' ' 13' ' ' LYS . 98.6 mt-10 -62.63 -39.66 94.51 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.517 179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 3.9 tp 45.38 20.48 0.05 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.396 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.418 ' N ' ' C ' ' A' ' 11' ' ' GLU . 57.1 tptt -87.78 125.83 34.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.008 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 82.8 m-20 54.59 38.72 30.37 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.691 -179.927 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.419 ' HG ' ' H ' ' A' ' 17' ' ' ASP . 61.8 tp -101.64 122.92 44.78 Favored 'General case' 0 N--CA 1.465 0.311 0 N-CA-C 109.99 -0.374 . . . . 0.0 109.99 -179.94 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 48.4 mmtm -91.8 -4.45 54.89 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.289 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.419 ' H ' ' HG ' ' A' ' 15' ' ' LEU . 65.4 t0 -84.4 75.74 10.21 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 120.879 0.371 . . . . 0.0 110.529 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 98.5 m-20 -93.63 -0.09 56.29 Favored 'General case' 0 N--CA 1.465 0.284 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.709 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.414 ' H ' HG22 ' A' ' 19' ' ' VAL . 17.2 m -74.94 -24.89 18.2 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-O 120.812 0.339 . . . . 0.0 110.441 179.793 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -62.09 -41.62 98.38 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.555 179.92 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.2 mt -63.72 -39.72 94.99 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.342 179.694 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 77.9 mm-40 -62.89 -39.54 94.8 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.593 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.68 -43.63 97.49 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.42 -179.884 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.36 -44.3 97.41 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.28 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.3 mtpp -71.4 145.02 49.6 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.606 179.9 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 98.7 m-20 -90.49 -0.0 57.49 Favored 'General case' 0 N--CA 1.464 0.232 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.566 -179.863 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 22.0 tp10 66.94 14.31 9.79 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.673 179.534 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 90.1 mtm180 -62.91 -39.52 94.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.758 0.314 . . . . 0.0 110.601 179.809 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 99.1 m-70 -72.21 144.85 48.34 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.622 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 37.4 t70 -61.34 -43.47 98.82 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.633 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 53.8 p-80 -156.48 162.83 39.94 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.548 -179.863 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.67 142.95 57.86 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.705 -179.899 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 23.4 pm0 -65.45 -21.05 66.61 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.028 179.873 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . 0.526 ' OE1' ' NH1' ' A' ' 37' ' ' ARG . 98.1 mt-10 54.15 33.13 17.25 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.264 -0.426 . . . . 0.0 110.74 179.867 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.7 -39.11 90.34 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.319 -0.4 . . . . 0.0 110.637 179.837 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 60.7 mp0 -61.82 -39.07 90.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.108 -0.497 . . . . 0.0 110.645 -179.62 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . 0.526 ' NH1' ' OE1' ' A' ' 34' ' ' GLU . 61.9 ttp180 -60.04 -44.13 94.88 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.771 0.319 . . . . 0.0 110.334 -179.727 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 62.9 mttp -62.28 -39.78 94.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.349 -0.387 . . . . 0.0 110.478 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -39.89 92.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.666 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.0 mt -63.68 -39.61 94.74 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.438 179.878 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.72 -39.52 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.61 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.4 -43.85 98.16 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.73 -179.932 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 59.4 mtpt -62.98 -39.86 95.98 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.624 179.804 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.431 HD23 ' CE1' ' A' ' 57' ' ' TYR . 60.3 tp -61.7 -44.39 97.02 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.353 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.5 -39.6 91.54 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.63 179.902 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -68.6 164.88 20.43 Favored 'General case' 0 CA--C 1.538 0.515 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.136 -179.836 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 63.7 mttp 55.4 41.72 30.75 Favored 'General case' 0 C--N 1.343 0.312 0 C-N-CA 120.776 -0.369 . . . . 0.0 110.658 -179.902 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 64.5 tt0 -136.94 130.05 31.01 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.253 179.827 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 24.4 pt-20 -165.13 27.57 0.06 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.725 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 97.6 m-70 -134.88 148.53 50.13 Favored 'General case' 0 N--CA 1.465 0.306 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.586 -179.862 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.0 mt -63.55 -39.46 94.46 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.212 179.696 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.39 -39.43 90.65 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.373 179.842 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -60.82 -39.0 96.2 Favored Glycine 0 CA--C 1.531 1.07 0 N-CA-C 110.845 -0.902 . . . . 0.0 110.845 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -63.11 -39.54 95.0 Favored 'General case' 0 CA--C 1.531 0.22 0 O-C-N 122.749 -0.266 . . . . 0.0 111.627 -179.654 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 89.9 mt -62.04 -43.21 99.32 Favored 'General case' 0 C--N 1.33 -0.25 0 N-CA-C 111.917 0.34 . . . . 0.0 111.917 -178.428 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 17.8 ptm180 -75.3 -14.95 60.53 Favored 'General case' 0 C--N 1.329 -0.295 0 C-N-CA 120.726 -0.389 . . . . 0.0 110.973 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . 0.431 ' CE1' HD23 ' A' ' 44' ' ' LEU . 83.8 t80 . . . . . 0 C--O 1.22 -0.458 0 CA-C-O 118.104 -0.951 . . . . 0.0 111.07 -179.822 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.273 0 N-CA-C 109.536 -1.426 . . . . 0.0 109.536 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.1 t -150.63 145.09 25.65 Favored 'General case' 0 C--O 1.232 0.157 0 CA-C-O 120.719 0.295 . . . . 0.0 110.49 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.85 -43.64 98.07 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.233 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 82.7 p -127.51 159.88 33.22 Favored 'General case' 0 C--O 1.231 0.103 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.402 -179.819 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.455 HG12 ' H ' ' A' ' 7' ' ' GLU . 20.2 tt -140.58 128.86 24.55 Favored 'Isoleucine or valine' 0 N--CA 1.465 0.298 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.419 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 78.6 mt-30 -115.13 33.15 5.59 Favored 'General case' 0 N--CA 1.465 0.32 0 CA-C-N 115.943 -0.571 . . . . 0.0 109.828 179.763 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.455 ' H ' HG12 ' A' ' 5' ' ' ILE . 42.7 mt-10 65.92 15.57 10.12 Favored 'General case' 0 N--CA 1.462 0.154 0 CA-C-N 115.587 -0.733 . . . . 0.0 111.115 -179.581 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 56.0 mtmt -65.06 -39.32 93.1 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 120.952 0.406 . . . . 0.0 109.908 178.52 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.433 ' O ' ' O ' ' A' ' 12' ' ' LEU . 97.1 mt-10 -63.27 -39.43 94.57 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.901 -0.59 . . . . 0.0 110.457 179.683 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.31 -40.08 95.11 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.273 -0.421 . . . . 0.0 110.651 179.904 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.7 tp10 -61.27 -41.74 97.44 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.616 -179.681 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.433 ' O ' ' O ' ' A' ' 9' ' ' GLU . 89.0 mt -95.53 140.88 29.75 Favored 'General case' 0 N--CA 1.466 0.352 0 CA-C-O 120.908 0.385 . . . . 0.0 110.6 -179.835 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 36.7 mtmm -128.65 148.57 50.81 Favored 'General case' 0 N--CA 1.466 0.366 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.432 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 61.3 t-20 -60.78 -41.78 96.23 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.615 179.939 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 62.5 tp -102.0 122.36 43.92 Favored 'General case' 0 N--CA 1.466 0.332 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.026 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 55.8 mtmt -129.03 148.41 50.98 Favored 'General case' 0 N--CA 1.465 0.319 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.508 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 56.0 p30 -85.84 2.85 44.16 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.539 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.7 t30 -61.12 -40.81 95.17 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.663 179.931 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.7 t -61.65 -44.6 98.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.287 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.38 -39.68 95.17 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.376 -0.374 . . . . 0.0 110.56 179.743 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.83 -39.46 94.28 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.341 179.682 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.79 -42.08 98.55 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.399 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 82.9 mtp180 -63.33 -37.93 89.17 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.001 -179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 59.4 tp -59.95 -42.47 94.13 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.335 -179.026 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 39.8 mmtt 57.56 165.29 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 N-CA-C 109.921 -0.4 . . . . 0.0 109.921 -179.129 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 62.6 t-20 -88.1 108.06 19.07 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.524 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 88.3 tt0 -61.59 132.63 53.94 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.369 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.46 HH11 ' CB ' ' A' ' 30' ' ' ASP . 15.8 ptm180 -61.53 132.61 53.92 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.82 -179.855 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -75.75 -14.63 60.33 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.882 -179.905 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . 0.46 ' CB ' HH11 ' A' ' 28' ' ' ARG . 98.5 m-20 -61.83 -39.61 92.42 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.361 -0.381 . . . . 0.0 110.693 -179.809 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 86.5 t60 -99.7 117.52 34.23 Favored 'General case' 0 N--CA 1.464 0.261 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.523 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 65.6 t0 -143.23 112.8 6.91 Favored 'General case' 0 N--CA 1.464 0.251 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.127 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.05 -40.57 94.14 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.615 -179.549 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 96.0 mt-10 57.84 34.28 24.19 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.353 -0.385 . . . . 0.0 110.511 -179.697 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.41 -39.63 91.44 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 120.861 0.362 . . . . 0.0 110.644 179.821 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -62.95 -39.29 94.18 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.833 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 4.8 tmt_? -60.36 -44.04 95.97 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.272 -179.829 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 59.7 mtpt -62.28 -39.87 94.39 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.514 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.64 -40.24 94.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.592 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.38 -44.7 96.72 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.251 -0.432 . . . . 0.0 110.332 -179.899 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.74 -42.33 98.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.418 -179.865 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.53 98.73 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.58 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 97.8 mttt -63.27 -39.48 94.72 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.595 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.72 -39.67 94.86 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.433 179.737 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.45 -40.56 94.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.46 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.411 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 52.7 t0 52.26 36.4 19.41 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.839 179.863 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.1 mttp -91.81 -3.8 55.67 Favored 'General case' 0 N--CA 1.462 0.166 0 CA-C-O 120.836 0.351 . . . . 0.0 110.488 179.74 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 29.3 mm100 -63.92 -39.77 94.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.426 179.637 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.66 -39.65 94.86 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.532 179.772 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.545 ' CE1' ' H ' ' A' ' 52' ' ' ASP . 63.4 t-80 -64.77 137.33 57.73 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.541 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.41 -44.78 96.55 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.388 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.545 ' H ' ' CE1' ' A' ' 50' ' ' HIS . 34.8 t0 51.92 -158.29 0.12 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.385 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.496 ' H ' ' CG ' ' A' ' 52' ' ' ASP . . . -61.42 -39.27 97.05 Favored Glycine 0 CA--C 1.529 0.909 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 55.43 29.53 13.38 Favored 'General case' 0 C--O 1.23 0.079 0 C-N-CA 120.871 -0.332 . . . . 0.0 110.51 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.9 mt -62.87 -39.62 94.97 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.33 -0.396 . . . . 0.0 110.422 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 83.6 mtt85 -62.64 -39.5 94.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.536 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 90.3 t80 . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 117.993 -1.004 . . . . 0.0 110.411 -179.959 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.346 0 N-CA-C 109.522 -1.431 . . . . 0.0 109.522 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 51.0 m 54.36 40.81 32.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.858 0.361 . . . . 0.0 110.623 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 20.7 mmmt -61.98 -39.9 93.78 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.411 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 76.9 p -81.46 161.3 23.73 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.528 179.699 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 45.6 pt -81.94 -26.55 9.47 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.21 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.58 -179.538 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 27.4 mm100 45.66 29.96 0.73 Allowed 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 120.885 0.374 . . . . 0.0 110.472 -179.832 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 98.9 mt-10 52.95 30.22 8.99 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.054 -0.521 . . . . 0.0 111.699 179.447 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 55.8 mtmt -63.94 -39.64 94.62 Favored 'General case' 0 C--N 1.33 -0.24 0 C-N-CA 120.542 -0.463 . . . . 0.0 110.442 179.132 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -63.72 -39.86 95.34 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.618 179.852 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.666 HE21 ' NZ ' ' A' ' 16' ' ' LYS . 63.2 tt0 -62.24 -42.32 99.21 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.254 179.892 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.404 ' OE2' HD22 ' A' ' 24' ' ' LEU . 88.4 tt0 -63.63 -39.87 95.44 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.435 179.728 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 59.4 tp -60.14 -41.74 93.35 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.91 -0.587 . . . . 0.0 110.784 -179.513 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 68.4 mttm -66.84 141.52 57.66 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 120.931 0.396 . . . . 0.0 110.665 -179.9 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 54.0 p30 -97.43 14.73 25.34 Favored 'General case' 0 N--CA 1.466 0.331 0 CA-C-N 115.934 -0.576 . . . . 0.0 110.767 -179.703 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 83.0 mt -62.38 -39.35 92.9 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.383 -0.372 . . . . 0.0 110.431 179.904 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.666 ' NZ ' HE21 ' A' ' 10' ' ' GLN . 26.2 pttm -153.99 162.65 41.05 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.359 -0.382 . . . . 0.0 110.563 179.826 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.412 ' OD2' ' OE1' ' A' ' 20' ' ' GLU . 51.9 t0 57.67 48.37 14.19 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.515 -179.848 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 99.3 m-20 -66.11 -29.13 69.39 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.785 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 64.9 t -60.23 -44.68 96.02 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.352 -0.385 . . . . 0.0 110.582 -179.464 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.412 ' OE1' ' OD2' ' A' ' 17' ' ' ASP . 88.6 tt0 -61.29 -41.88 97.72 Favored 'General case' 0 C--N 1.328 -0.34 0 C-N-CA 120.902 -0.319 . . . . 0.0 110.29 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 61.3 tp -61.01 -44.47 97.37 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.192 179.896 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.85 -41.78 98.25 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.401 179.921 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 43.7 ttm180 -60.44 -43.96 96.29 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.506 -179.873 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.404 HD22 ' OE2' ' A' ' 11' ' ' GLU . 60.6 tp -61.27 -44.33 97.41 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.188 -179.939 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -62.3 131.6 49.89 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.346 179.901 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 64.3 t30 -88.84 106.14 18.19 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.483 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 78.2 mm-40 -62.88 -39.75 95.42 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.326 -0.397 . . . . 0.0 110.53 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 99.6 mtt180 -71.01 143.08 50.9 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.458 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.556 ' CD2' ' H ' ' A' ' 31' ' ' HIS . 78.5 t60 -65.39 139.46 58.55 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.223 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . 0.539 ' O ' ' CG ' ' A' ' 31' ' ' HIS . 98.4 m-20 -62.17 -38.53 89.42 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.206 -179.68 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.556 ' H ' ' CD2' ' A' ' 29' ' ' HIS . 26.6 p80 47.4 30.97 1.71 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.36 -179.01 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.415 ' OD1' ' CB ' ' A' ' 35' ' ' ALA . 52.4 p-10 -82.71 173.14 12.17 Favored 'General case' 0 CA--C 1.532 0.275 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.555 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -64.34 -38.61 91.65 Favored 'General case' 0 N--CA 1.463 0.205 0 CA-C-N 116.547 -0.297 . . . . 0.0 111.339 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.91 -39.29 91.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.377 -0.374 . . . . 0.0 110.842 -179.565 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.415 ' CB ' ' OD1' ' A' ' 32' ' ' ASP . . . -61.0 -40.3 93.02 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.333 -0.394 . . . . 0.0 110.428 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -62.11 -42.28 99.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.318 179.875 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 60.3 ttp180 -60.85 -43.62 98.08 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.492 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 28.4 ttpp -60.65 -44.05 96.88 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.233 -0.439 . . . . 0.0 110.578 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.19 -40.19 92.99 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.51 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.44 -44.39 97.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.313 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 53.0 tp10 -61.65 -42.51 99.0 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.125 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.594 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 62.6 mttp -63.08 -39.62 95.24 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.598 179.688 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.64 -39.71 95.04 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.423 179.674 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.28 -40.19 93.19 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.598 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.12 -43.37 98.99 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.591 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -60.73 -44.01 97.16 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.345 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.497 ' OE1' ' HB2' ' A' ' 54' ' ' ALA . 97.1 mt-30 -80.22 141.41 35.64 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.472 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -64.2 -40.3 95.79 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.801 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 77.9 m80 -138.63 146.67 41.99 Favored 'General case' 0 N--CA 1.465 0.287 0 CA-C-N 116.418 -0.355 . . . . 0.0 110.656 -179.876 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.7 mt -64.42 -39.34 93.66 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.347 179.431 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.45 -39.43 90.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.581 -179.93 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -63.36 -20.61 63.46 Favored Glycine 0 CA--C 1.527 0.817 0 N-CA-C 110.899 -0.88 . . . . 0.0 110.899 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.497 ' HB2' ' OE1' ' A' ' 48' ' ' GLN . . . -60.91 -40.03 91.63 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-O 120.695 0.283 . . . . 0.0 110.76 -179.759 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 83.4 mt 55.69 27.06 10.07 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.407 -179.859 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 58.44 30.71 20.06 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.13 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . 0.403 ' OXT' ' O ' ' A' ' 54' ' ' ALA . 90.1 t80 . . . . . 0 C--O 1.221 -0.44 0 CA-C-O 117.987 -1.006 . . . . 0.0 110.455 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.28 0 N-CA-C 109.538 -1.425 . . . . 0.0 109.538 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.1 t -61.11 -43.99 98.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.79 0.329 . . . . 0.0 110.571 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 27.3 mtpp -81.58 164.97 21.53 Favored 'General case' 0 CA--C 1.537 0.464 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.069 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 68.6 p -91.83 -5.32 53.61 Favored 'General case' 0 C--N 1.344 0.369 0 O-C-N 122.087 -0.383 . . . . 0.0 110.561 179.886 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 40.6 mm -62.03 -45.62 98.32 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.252 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.3 mt-30 -64.21 -39.61 94.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.537 179.708 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.65 -42.21 98.6 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.317 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 21.1 ttmm -60.85 -43.7 97.99 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.193 -0.458 . . . . 0.0 109.957 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.431 ' O ' ' O ' ' A' ' 12' ' ' LEU . 72.7 mm-40 -63.68 -39.44 94.32 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.066 -0.515 . . . . 0.0 110.511 179.68 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.23 -40.11 95.05 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.649 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -62.18 -39.16 91.77 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.963 -179.715 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.431 ' O ' ' O ' ' A' ' 9' ' ' GLU . 88.7 mt -96.83 140.77 30.89 Favored 'General case' 0 N--CA 1.465 0.324 0 CA-C-O 120.848 0.356 . . . . 0.0 110.543 -179.868 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 68.6 mttm -75.16 141.25 43.68 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.633 179.808 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . 0.481 ' CG ' ' H ' ' A' ' 15' ' ' LEU . 55.3 t30 -171.04 -161.28 0.21 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.62 -179.935 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.481 ' H ' ' CG ' ' A' ' 14' ' ' ASN . 67.3 mt 59.75 26.78 15.95 Favored 'General case' 0 C--O 1.232 0.142 0 CA-C-N 116.526 -0.306 . . . . 0.0 111.043 179.822 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.3 pttt -161.53 0.08 0.05 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.449 -0.341 . . . . 0.0 110.81 179.466 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.35 143.76 56.58 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.639 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -62.26 -39.07 91.67 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.993 -179.745 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 13.1 m -66.72 -29.65 47.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 116.427 -0.352 . . . . 0.0 110.698 -179.893 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.88 -41.71 99.5 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.26 179.667 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.65 -39.72 95.04 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.374 179.804 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.83 -42.25 98.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.397 -179.885 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.8 tpp180 -60.87 -43.07 98.92 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.047 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.2 -44.58 97.06 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.338 -179.843 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 64.7 tttp -59.99 -47.89 83.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.359 -0.382 . . . . 0.0 110.67 -179.864 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 50.3 t30 -82.55 108.1 15.7 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 120.929 0.395 . . . . 0.0 110.306 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -111.36 127.32 55.62 Favored 'General case' 0 N--CA 1.466 0.338 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.828 -179.59 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 82.0 mtp180 54.13 47.64 22.77 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.068 -0.514 . . . . 0.0 111.431 179.611 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.418 ' O ' ' CD2' ' A' ' 31' ' ' HIS . 97.1 m-70 55.55 45.63 24.56 Favored 'General case' 0 C--N 1.329 -0.314 0 C-N-CA 120.925 -0.31 . . . . 0.0 110.778 179.333 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 62.4 t0 -61.41 -39.59 91.29 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.794 -179.677 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.418 ' CD2' ' O ' ' A' ' 29' ' ' HIS . 94.2 m-70 58.25 45.19 17.61 Favored 'General case' 0 N--CA 1.464 0.271 0 CA-C-N 116.292 -0.413 . . . . 0.0 111.403 -179.874 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 99.0 m-20 -60.86 146.49 46.27 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.932 0.396 . . . . 0.0 110.47 179.56 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -62.7 -38.39 90.25 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.647 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 96.8 mt-10 -61.94 -39.41 91.98 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.346 -0.388 . . . . 0.0 110.524 179.908 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.08 -39.93 91.79 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.43 -0.35 . . . . 0.0 110.327 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.83 -42.03 98.53 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.384 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 82.0 mtp180 -63.38 -39.62 95.02 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.545 179.745 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 68.5 mttm -62.25 -39.76 93.93 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.555 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.33 -40.04 92.78 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.58 179.914 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.65 -39.7 95.01 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.388 179.702 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.73 -39.67 94.85 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.566 179.656 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.13 -43.37 98.98 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.664 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.77 -44.08 97.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.61 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.7 tp -61.29 -44.78 96.66 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.39 -0.368 . . . . 0.0 110.311 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.59 -40.07 93.47 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.547 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 52.7 t0 53.69 38.01 27.44 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.651 179.874 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm -96.58 -0.66 48.38 Favored 'General case' 0 N--CA 1.465 0.287 0 CA-C-O 120.796 0.331 . . . . 0.0 110.146 179.703 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 29.3 mm100 -63.54 -39.8 95.35 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.483 179.824 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 24.6 pt-20 -158.64 170.61 21.78 Favored 'General case' 0 CA--C 1.536 0.428 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.124 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 56.2 p-80 -156.92 163.11 39.52 Favored 'General case' 0 C--N 1.343 0.285 0 O-C-N 122.093 -0.379 . . . . 0.0 110.398 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 63.4 tp -102.05 119.39 38.72 Favored 'General case' 0 N--CA 1.465 0.281 0 CA-C-N 116.301 -0.408 . . . . 0.0 109.952 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 65.1 t0 -84.37 63.39 7.76 Favored 'General case' 0 CA--C 1.533 0.316 0 CA-C-N 116.378 -0.374 . . . . 0.0 110.655 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -61.4 -39.03 96.71 Favored Glycine 0 CA--C 1.529 0.937 0 N-CA-C 111.041 -0.824 . . . . 0.0 111.041 179.888 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . 54.63 26.7 7.68 Favored 'General case' 0 C--O 1.232 0.136 0 CA-C-O 120.815 0.34 . . . . 0.0 110.616 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.77 -44.37 97.03 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.245 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 95.7 mtm-85 -62.27 -41.39 98.43 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.044 -0.526 . . . . 0.0 110.429 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 91.1 t80 . . . . . 0 C--N 1.325 -0.458 0 CA-C-O 117.965 -1.017 . . . . 0.0 110.474 -179.971 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.339 0 N-CA-C 109.464 -1.454 . . . . 0.0 109.464 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.469 ' O ' HG22 ' A' ' 5' ' ' ILE . 98.6 p -63.5 -23.36 67.36 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.84 0.353 . . . . 0.0 110.574 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 68.6 mttm -69.63 -21.68 63.54 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.684 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 98.3 m -61.82 -41.12 97.38 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.336 -179.442 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.469 HG22 ' O ' ' A' ' 2' ' ' SER . 8.9 tp -50.59 -17.31 0.51 Allowed 'Isoleucine or valine' 0 CA--C 1.534 0.33 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.985 -179.075 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.5 mt-30 -63.02 -37.63 87.97 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 120.906 0.384 . . . . 0.0 110.686 179.773 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.16 -38.28 85.88 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.848 -179.755 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 39.4 ttpt -59.57 -43.52 93.59 Favored 'General case' 0 C--N 1.33 -0.263 0 C-N-CA 120.849 -0.341 . . . . 0.0 110.376 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.431 ' O ' ' O ' ' A' ' 12' ' ' LEU . 88.6 tt0 -61.41 -42.15 98.28 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.434 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.4 tt0 -62.1 -40.62 96.48 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.445 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.45 -39.56 93.77 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.773 -179.811 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.431 ' O ' ' O ' ' A' ' 9' ' ' GLU . 63.2 tp -100.24 118.42 36.5 Favored 'General case' 0 N--CA 1.464 0.263 0 CA-C-N 116.411 -0.359 . . . . 0.0 110.085 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 26.1 pttm -157.64 152.47 25.39 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.277 -0.42 . . . . 0.0 110.621 179.918 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 54.4 p30 -97.92 6.1 48.14 Favored 'General case' 0 N--CA 1.464 0.26 0 CA-C-N 116.403 -0.362 . . . . 0.0 110.917 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 84.3 mt -64.69 -39.27 93.38 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.392 179.706 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -46.24 151.62 0.49 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.649 -179.732 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.84 143.73 57.3 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.542 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 34.0 m120 -93.61 2.48 56.35 Favored 'General case' 0 N--CA 1.462 0.153 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.532 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.9 t -61.59 -44.8 99.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.278 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.6 -42.33 98.71 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.371 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.66 -39.64 94.85 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.313 179.711 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 16.0 tm-20 -61.99 -41.54 98.15 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.517 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 72.0 ttp85 -60.58 -44.3 96.36 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.348 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.28 -44.55 97.05 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.286 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.3 mtpp -71.48 144.17 49.77 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.626 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 83.2 m-20 53.71 40.53 31.59 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.486 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 24.4 pt-20 -65.84 152.38 44.56 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.644 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 9.1 ptm180 -154.77 161.25 41.58 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.603 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 p-80 -156.14 162.79 40.18 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.437 179.846 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 66.2 t0 -147.2 -44.24 0.17 Allowed 'General case' 0 N--CA 1.462 0.151 0 CA-C-N 116.443 -0.344 . . . . 0.0 110.685 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.514 ' O ' ' ND1' ' A' ' 31' ' ' HIS . 58.9 t-80 -149.67 31.86 0.71 Allowed 'General case' 0 N--CA 1.463 0.189 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.456 -179.848 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 57.0 p30 -90.53 5.43 47.8 Favored 'General case' 0 N--CA 1.464 0.228 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.675 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -61.62 -43.04 99.61 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.354 -179.883 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . 0.468 ' CD ' ' CE1' ' A' ' 31' ' ' HIS . 60.3 mp0 -62.91 -37.24 86.19 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.635 179.911 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -59.66 -37.78 79.64 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.091 -0.504 . . . . 0.0 111.114 -179.472 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.6 tt0 -59.5 -43.87 93.25 Favored 'General case' 0 C--N 1.33 -0.278 0 C-N-CA 120.881 -0.328 . . . . 0.0 110.625 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 12.6 mpt_? -62.18 -39.57 93.14 Favored 'General case' 0 C--N 1.33 -0.27 0 C-N-CA 120.815 -0.354 . . . . 0.0 110.232 179.67 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.48 -44.13 96.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.621 -179.879 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.29 -40.09 92.83 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.463 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.33 -44.2 97.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.43 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.47 -42.52 98.91 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.518 -179.887 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.6 t0 -61.14 -43.39 98.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.648 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 55.9 mtmt -63.0 -39.45 94.81 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.505 179.845 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 61.0 tp -61.21 -44.72 96.82 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.333 -179.825 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.42 -40.07 93.08 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.56 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 53.0 t0 53.56 37.95 27.04 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.637 -179.83 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . 0.519 ' O ' ' CD2' ' A' ' 50' ' ' HIS . 62.7 pttt -161.5 -5.26 0.05 OUTLIER 'General case' 0 C--N 1.332 -0.169 0 CA-C-O 120.841 0.353 . . . . 0.0 110.545 179.832 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . 0.407 HE21 ' HG3' ' A' ' 47' ' ' LYS . 99.8 mm-40 -94.59 2.67 55.65 Favored 'General case' 0 N--CA 1.465 0.297 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.458 179.867 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 72.5 mm-40 -63.79 -40.48 96.76 Favored 'General case' 0 C--N 1.327 -0.376 0 C-N-CA 120.813 -0.355 . . . . 0.0 111.166 -179.798 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.519 ' CD2' ' O ' ' A' ' 47' ' ' LYS . 35.2 p80 -71.13 -20.58 62.3 Favored 'General case' 0 C--N 1.331 -0.226 0 C-N-CA 120.863 -0.335 . . . . 0.0 111.268 -179.533 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 59.5 tp -62.8 -43.06 99.79 Favored 'General case' 0 C--N 1.329 -0.299 0 C-N-CA 120.852 -0.339 . . . . 0.0 110.363 -179.812 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -61.19 -39.7 91.15 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.618 -179.826 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . -61.32 -39.48 97.29 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 110.836 -0.905 . . . . 0.0 110.836 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.81 -40.35 94.97 Favored 'General case' 0 C--N 1.334 -0.101 0 CA-C-O 120.929 0.395 . . . . 0.0 110.523 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.542 ' C ' ' H ' ' A' ' 57' ' ' TYR . 91.9 mt -63.06 -39.44 94.72 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.488 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 55.7 ttt85 67.09 -21.93 0.11 Allowed 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 116.069 -0.514 . . . . 0.0 111.339 -179.884 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . 0.542 ' H ' ' C ' ' A' ' 55' ' ' LEU . 91.4 t80 . . . . . 0 C--O 1.219 -0.527 0 CA-C-O 117.934 -1.031 . . . . 0.0 110.485 179.858 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.313 0 N-CA-C 109.572 -1.411 . . . . 0.0 109.572 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 75.1 m -61.98 -40.47 95.72 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.884 0.373 . . . . 0.0 110.566 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . 0.463 ' O ' ' NE2' ' A' ' 6' ' ' GLN . 63.9 mttp 55.19 37.58 29.12 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.819 179.9 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' THR . . . . . 0.443 ' O ' ' OE1' ' A' ' 6' ' ' GLN . 76.9 p -99.85 5.25 45.45 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-O 120.822 0.344 . . . . 0.0 110.474 179.812 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 97.3 mt -63.08 -44.69 99.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 CA-C-N 116.101 -0.499 . . . . 0.0 111.181 -179.678 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.463 ' NE2' ' O ' ' A' ' 3' ' ' LYS . 18.8 mp0 47.0 37.55 5.18 Favored 'General case' 0 CA--C 1.533 0.309 0 CA-C-O 120.899 0.381 . . . . 0.0 110.102 -179.287 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 77.8 mm-40 53.94 36.51 24.52 Favored 'General case' 0 C--N 1.333 -0.151 0 CA-C-O 120.823 0.344 . . . . 0.0 110.687 179.902 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -61.51 -42.61 99.06 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.94 179.868 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -62.64 -39.51 94.07 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.264 -0.426 . . . . 0.0 110.908 -179.732 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 24.3 tm0? -61.82 -40.52 95.55 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.438 -0.346 . . . . 0.0 110.529 -179.892 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.63 -42.17 98.51 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.405 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 83.5 mt -63.52 -39.54 94.71 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.522 179.767 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 63.2 mttp -74.84 140.27 43.79 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.606 179.891 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 56.4 p30 -119.66 19.31 12.58 Favored 'General case' 0 N--CA 1.466 0.356 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.631 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 62.3 tp -97.49 117.96 32.92 Favored 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.209 -179.633 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 46.6 mmtm 50.34 39.86 21.27 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.534 -179.913 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 56.5 p30 -87.72 1.76 52.94 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.391 -0.368 . . . . 0.0 110.515 179.789 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -63.06 -39.43 94.7 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.816 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.5 m -71.04 -29.95 39.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 116.297 -0.411 . . . . 0.0 110.312 179.755 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 72.8 mm-40 -64.81 -39.41 93.55 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.377 179.354 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.6 mt -63.91 -39.61 94.57 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.361 179.69 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.99 -39.59 95.2 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.572 -179.875 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 59.9 ttt85 -60.65 -43.91 97.02 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.454 -179.878 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.5 tp -61.15 -44.57 97.12 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.273 -0.421 . . . . 0.0 110.322 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 88.2 tttt -62.73 130.44 44.97 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.315 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 62.2 t30 -134.76 -35.91 0.86 Allowed 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.484 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 99.0 mt-10 -132.28 147.85 52.42 Favored 'General case' 0 N--CA 1.465 0.324 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.516 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.413 ' O ' ' OD1' ' A' ' 32' ' ' ASP . 46.0 mmm-85 -62.72 -39.41 93.98 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.303 179.866 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.17 -46.24 90.38 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.685 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.29 -39.52 90.73 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.544 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 58.7 t-80 -60.77 -44.42 96.8 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.787 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . 0.413 ' OD1' ' O ' ' A' ' 28' ' ' ARG . 8.7 m-20 -60.8 -38.66 86.15 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.944 -179.555 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 96.1 mt-10 57.43 34.09 24.18 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.489 -179.669 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.03 -41.67 98.34 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.412 -0.358 . . . . 0.0 110.551 179.915 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.99 -39.96 91.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.689 -179.797 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.37 -42.12 98.2 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.306 -0.406 . . . . 0.0 110.417 -179.927 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -63.25 -39.46 94.66 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.33 179.823 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 65.1 mmtt -62.27 -39.59 93.43 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.384 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.39 -39.96 92.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.535 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.19 -44.59 97.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.306 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 72.9 mm-40 -63.75 -39.62 94.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.608 179.657 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.8 t0 -61.2 -43.7 98.46 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.646 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 68.3 mttm -63.33 -39.43 94.53 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.5 179.746 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 60.9 tp -61.43 -44.06 97.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.257 -0.428 . . . . 0.0 110.049 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.16 -39.6 90.72 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.446 179.865 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.18 -39.45 90.22 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.596 -179.922 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 99.2 mttt -87.49 99.74 12.25 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-O 120.883 0.373 . . . . 0.0 110.273 179.801 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 72.3 tp60 -62.78 -41.16 99.13 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.667 -179.863 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 53.6 tt0 -172.4 41.97 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.272 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.34 -179.846 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.463 ' C ' ' H ' ' A' ' 52' ' ' ASP . 44.1 m170 -63.07 -40.04 96.5 Favored 'General case' 0 C--N 1.333 -0.138 0 C-N-CA 120.871 -0.332 . . . . 0.0 110.713 -179.812 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 66.7 mt 55.14 8.12 0.23 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 120.939 0.399 . . . . 0.0 110.131 179.886 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . 0.463 ' H ' ' C ' ' A' ' 50' ' ' HIS . 67.8 t0 -60.13 -43.32 95.78 Favored 'General case' 0 C--N 1.324 -0.542 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.681 -179.772 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.526 ' CA ' HH11 ' A' ' 56' ' ' ARG . . . 77.68 15.39 81.36 Favored Glycine 0 CA--C 1.526 0.724 0 N-CA-C 110.939 -0.864 . . . . 0.0 110.939 179.931 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -60.73 -39.68 89.53 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 120.688 0.28 . . . . 0.0 110.635 -179.782 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 61.4 tp -60.81 -45.72 93.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.375 -0.375 . . . . 0.0 110.441 -179.871 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.526 HH11 ' CA ' ' A' ' 53' ' ' GLY . 89.8 mtm180 -63.03 -40.91 99.15 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.937 0.399 . . . . 0.0 110.667 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 79.6 m-85 . . . . . 0 C--O 1.22 -0.454 0 CA-C-O 117.952 -1.023 . . . . 0.0 110.465 179.882 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.247 0 N-CA-C 109.529 -1.428 . . . . 0.0 109.529 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 98.9 p -63.56 -23.38 67.36 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 120.785 0.326 . . . . 0.0 110.588 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 23.3 pttp -62.25 -19.96 63.74 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.883 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 72.9 p -89.37 -0.19 57.3 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.866 -179.706 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 20.1 tt -58.87 -22.88 22.38 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.546 -0.297 . . . . 0.0 110.58 -179.829 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.463 ' O ' ' OE1' ' A' ' 10' ' ' GLN . 29.4 mm100 -64.28 -39.36 93.77 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.398 -0.365 . . . . 0.0 110.224 179.658 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 96.9 mt-10 -61.58 -37.03 82.37 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.566 179.841 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 18.8 ttmm -59.02 -38.29 78.93 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.94 -179.319 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 96.7 mt-10 -60.31 -42.97 96.65 Favored 'General case' 0 C--N 1.329 -0.317 0 C-N-CA 120.732 -0.387 . . . . 0.0 111.556 -178.884 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.463 ' OE1' ' O ' ' A' ' 6' ' ' GLN . 25.5 mp0 -65.12 -39.12 92.64 Favored 'General case' 0 C--N 1.33 -0.249 0 C-N-CA 120.396 -0.521 . . . . 0.0 110.325 179.38 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -62.86 -39.62 94.95 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.862 -179.807 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.78 -41.19 97.99 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.398 -0.364 . . . . 0.0 111.247 -179.611 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.455 ' O ' ' O ' ' A' ' 10' ' ' GLN . 64.8 mttp -136.8 142.93 42.94 Favored 'General case' 0 N--CA 1.468 0.452 0 CA-C-O 120.833 0.349 . . . . 0.0 110.799 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 99.2 m-20 -62.02 -39.78 93.44 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.595 179.799 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.521 HD12 ' C ' ' A' ' 15' ' ' LEU . 1.1 pp -166.61 173.6 9.56 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.792 179.839 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -65.19 130.03 41.88 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.712 -179.696 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 30.4 t70 -135.07 -12.33 2.18 Favored 'General case' 0 N--CA 1.465 0.318 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.524 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 67.2 m-80 -62.62 -38.82 91.71 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.952 -179.818 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 8.6 p -52.45 -22.23 3.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.341 -0.39 . . . . 0.0 111.184 -179.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 97.7 mt-10 -63.6 -39.5 94.54 Favored 'General case' 0 C--N 1.33 -0.273 0 C-N-CA 120.711 -0.395 . . . . 0.0 110.476 179.715 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.9 mt -63.44 -39.69 95.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.905 0.383 . . . . 0.0 110.264 179.656 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.525 ' OE2' ' ND2' ' A' ' 26' ' ' ASN . 15.9 tm-20 -61.9 -41.84 98.39 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.416 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.431 ' O ' ' O ' ' A' ' 26' ' ' ASN . 43.8 ttm180 -60.86 -43.8 97.88 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.511 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 59.9 tp -61.7 -43.05 99.61 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.598 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 59.9 mtpt -61.54 -40.42 94.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.087 -179.405 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.525 ' ND2' ' OE2' ' A' ' 22' ' ' GLU . 98.5 m-20 -97.48 125.32 42.09 Favored 'General case' 0 N--CA 1.465 0.294 0 CA-C-O 120.843 0.354 . . . . 0.0 110.704 -179.921 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 99.5 mt-10 -85.63 -11.21 54.44 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.779 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.61 -39.97 95.47 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.362 -0.381 . . . . 0.0 110.709 -179.803 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 99.5 m-70 -79.65 147.89 31.84 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.529 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 41.5 t0 54.58 40.44 31.85 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.597 179.867 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 86.6 t60 -60.62 -45.13 95.18 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-O 120.738 0.304 . . . . 0.0 110.907 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -60.68 -38.66 85.71 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.046 -179.564 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 95.7 mt-10 57.44 32.76 22.31 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.347 -0.388 . . . . 0.0 110.484 -179.531 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -62.52 -41.26 98.74 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.586 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -60.86 -40.17 91.93 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.714 -179.654 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 73.1 mm-40 -63.71 -39.39 94.2 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.441 179.638 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 63.4 ttm-85 -60.57 -43.71 96.99 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.34 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 38.9 ttpt -60.7 -43.98 97.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.391 179.884 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.22 -39.8 91.61 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.498 179.904 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.7 tp -60.89 -44.48 97.05 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.75 -42.32 98.82 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.284 179.934 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.7 t0 -61.3 -42.97 99.55 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.586 179.864 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 40.1 ttmt -60.91 -43.25 98.8 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.146 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.421 ' O ' ' OE1' ' A' ' 49' ' ' GLU . 83.5 mt -63.44 -40.01 96.01 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.286 -0.415 . . . . 0.0 110.251 179.685 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.4 -39.86 92.26 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.442 179.822 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.09 -41.87 97.46 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.673 -179.908 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 64.9 tttm -79.44 104.58 10.15 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.968 0.413 . . . . 0.0 110.105 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 98.0 mt-30 44.58 -122.89 0.93 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.525 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.421 ' OE1' ' O ' ' A' ' 44' ' ' LEU . 98.9 mt-10 49.86 29.78 3.51 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-O 120.753 0.311 . . . . 0.0 110.566 -179.884 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 57.0 t-80 -61.0 -45.96 92.7 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.816 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.54 -39.84 95.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.334 -0.394 . . . . 0.0 110.696 179.905 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 98.5 m-20 -71.06 163.18 28.1 Favored 'General case' 0 CA--C 1.538 0.494 0 CA-C-N 116.38 -0.373 . . . . 0.0 110.09 -179.84 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 81.67 1.67 90.26 Favored Glycine 0 C--N 1.343 0.946 0 N-CA-C 110.931 -0.867 . . . . 0.0 110.931 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -61.48 -40.27 93.96 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 120.855 0.359 . . . . 0.0 110.616 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 60.8 tp -61.45 -44.48 97.03 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.409 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 77.2 mtp85 -62.73 -39.61 94.62 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.552 -179.911 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . 0.412 ' CD2' ' O ' ' A' ' 57' ' ' TYR . 90.5 t80 . . . . . 0 C--O 1.219 -0.511 0 CA-C-O 118.009 -0.996 . . . . 0.0 110.437 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.322 0 N-CA-C 109.637 -1.385 . . . . 0.0 109.637 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.415 ' O ' HG22 ' A' ' 5' ' ' ILE . 74.1 m -62.14 -40.4 95.81 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.793 0.33 . . . . 0.0 110.449 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 27.4 mmtp -63.41 -38.38 90.92 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.742 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 77.3 p -91.04 7.27 41.24 Favored 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 116.145 -0.479 . . . . 0.0 111.493 -179.141 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.415 HG22 ' O ' ' A' ' 2' ' ' SER . 19.3 tt -56.25 -22.76 14.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 C-N-CA 120.811 -0.356 . . . . 0.0 110.823 -179.609 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 96.3 mt-30 -64.94 -39.36 93.38 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 116.479 -0.328 . . . . 0.0 110.906 179.771 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 72.3 mm-40 -63.54 -39.63 94.9 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.827 -179.934 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -61.07 -43.43 98.9 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.791 -179.776 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.434 ' O ' ' O ' ' A' ' 12' ' ' LEU . 97.0 mt-10 -63.4 -39.64 95.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.739 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . . . . . . . . . 64.3 tt0 -62.25 -39.7 93.75 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.909 -179.845 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 98.8 mt-10 -61.98 -39.52 92.45 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.1 -0.5 . . . . 0.0 111.493 -179.264 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.434 ' O ' ' O ' ' A' ' 9' ' ' GLU . 84.5 mt -106.22 137.21 44.57 Favored 'General case' 0 N--CA 1.467 0.424 0 CA-C-O 120.989 0.424 . . . . 0.0 111.133 -179.229 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 62.2 pttt -156.65 143.91 18.93 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.35 179.065 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 66.3 t30 -64.68 -41.42 96.06 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.969 -0.559 . . . . 0.0 112.252 -179.001 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 85.8 mt -101.66 145.44 29.09 Favored 'General case' 0 N--CA 1.467 0.394 0 CA-C-O 121.095 0.474 . . . . 0.0 111.246 -178.81 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 62.6 mttp -62.35 -39.44 93.12 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.758 -0.656 . . . . 0.0 110.303 179.565 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.7 m-20 -62.22 142.87 57.45 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.457 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 60.5 t30 -103.13 23.78 11.84 Favored 'General case' 0 N--CA 1.466 0.338 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.584 -179.809 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 26.4 m -70.27 -23.72 25.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.473 179.857 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -63.37 -39.71 95.28 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.512 179.726 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 60.4 tp -61.84 -43.6 98.51 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.085 179.886 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 98.4 mt-10 -62.22 -39.14 91.82 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.597 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 78.9 ttt-85 -60.13 -44.12 95.16 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 61.2 tp -61.31 -44.88 96.46 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.082 179.804 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 27.6 tptp -69.99 137.17 51.18 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.47 179.834 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 65.0 t30 57.04 53.93 7.47 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.386 -0.37 . . . . 0.0 111.014 179.667 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.9 mp0 -53.39 142.04 22.84 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.375 -0.375 . . . . 0.0 110.379 -179.615 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 99.5 mtt180 -62.67 -39.35 93.65 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.732 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.518 ' CE1' ' OE2' ' A' ' 34' ' ' GLU . 98.2 m-70 -94.04 130.51 40.15 Favored 'General case' 0 N--CA 1.464 0.255 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.488 -179.827 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . 0.499 ' OD1' ' CD2' ' A' ' 31' ' ' HIS . 57.0 p30 -90.0 6.22 43.16 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.82 -179.89 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.499 ' CD2' ' OD1' ' A' ' 30' ' ' ASP . 98.1 m-70 -105.88 122.01 45.25 Favored 'General case' 0 N--CA 1.467 0.383 0 CA-C-O 121.055 0.455 . . . . 0.0 110.597 -179.862 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 67.0 t0 -62.62 -41.48 99.03 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.923 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -60.66 -42.95 98.07 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.792 -179.4 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . 0.518 ' OE2' ' CE1' ' A' ' 29' ' ' HIS . 88.3 tt0 -61.8 -42.39 98.95 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-O 120.851 0.358 . . . . 0.0 110.316 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.72 -39.59 92.06 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.414 179.727 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -61.57 -39.87 92.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.042 -0.526 . . . . 0.0 110.671 -179.916 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 76.8 ttt180 -59.71 -44.57 93.66 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.366 -0.379 . . . . 0.0 110.481 -179.652 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . 0.42 ' HZ3' ' HG2' ' A' ' 34' ' ' GLU . 63.0 mttp -62.46 -39.6 93.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.475 -0.33 . . . . 0.0 110.521 179.684 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.34 -39.79 91.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.506 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 60.4 tp -60.79 -44.25 97.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.293 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 73.4 mm-40 -63.52 -39.52 94.64 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.415 179.632 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 67.4 t0 -61.17 -42.51 98.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.533 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.459 ' O ' ' OD1' ' A' ' 46' ' ' ASP . 97.8 mttt -62.81 -39.28 93.81 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.626 179.806 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 62.0 tp -63.16 -43.9 96.98 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.447 -179.919 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -62.17 -40.23 95.31 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.04 -0.527 . . . . 0.0 112.113 -179.129 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . 0.459 ' OD1' ' O ' ' A' ' 43' ' ' LYS . 55.0 p30 -95.67 20.5 9.62 Favored 'General case' 0 N--CA 1.468 0.448 0 CA-C-O 120.706 0.289 . . . . 0.0 111.047 -178.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -53.88 -23.0 11.17 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-O 120.811 0.339 . . . . 0.0 110.278 -179.629 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 97.2 mt-30 44.01 -159.72 0.02 OUTLIER 'General case' 0 CA--C 1.532 0.287 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.485 179.742 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.523 ' OE1' ' ND1' ' A' ' 50' ' ' HIS . 16.4 tm-20 -63.36 -39.01 93.37 Favored 'General case' 0 C--O 1.232 0.161 0 CA-C-O 120.694 0.283 . . . . 0.0 110.558 179.924 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . 0.572 ' CD2' ' H ' ' A' ' 53' ' ' GLY . 18.5 p-80 -151.53 168.15 25.83 Favored 'General case' 0 CA--C 1.542 0.643 0 CA-C-N 116.337 -0.392 . . . . 0.0 110.475 -179.769 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . 0.406 ' N ' ' CD2' ' A' ' 51' ' ' LEU . 3.9 mm? -102.13 -27.31 12.98 Favored 'General case' 0 N--CA 1.47 0.534 0 O-C-N 122.129 -0.357 . . . . 0.0 110.786 -178.847 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 67.2 t0 -57.96 -39.37 77.95 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.698 -179.101 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.572 ' H ' ' CD2' ' A' ' 50' ' ' HIS . . . -61.27 -38.09 95.09 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.006 -0.837 . . . . 0.0 111.006 179.791 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -78.32 -2.75 39.61 Favored 'General case' 0 CA--C 1.528 0.113 0 O-C-N 122.658 -0.319 . . . . 0.0 111.244 -179.543 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 59.5 tp -60.27 -43.01 96.56 Favored 'General case' 0 C--N 1.328 -0.368 0 C-N-CA 120.883 -0.327 . . . . 0.0 110.367 -179.645 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 41.4 ptt180 -60.71 -20.62 61.57 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.847 0.356 . . . . 0.0 110.564 -179.817 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . . . . . . . . . 91.0 t80 . . . . . 0 C--O 1.221 -0.422 0 CA-C-O 117.975 -1.012 . . . . 0.0 110.329 179.997 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.305 0 N-CA-C 109.528 -1.429 . . . . 0.0 109.528 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 47.0 t -151.36 147.61 27.13 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-O 120.837 0.351 . . . . 0.0 110.489 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LYS . . . . . . . . . . . . . 62.9 mttp -61.9 -39.06 90.68 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.637 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' THR . . . . . . . . . . . . . 99.0 m -60.75 -45.0 95.99 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.804 -179.803 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 93.0 mt -61.48 -44.9 99.36 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 116.423 -0.353 . . . . 0.0 110.326 -179.889 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 64.4 tt0 -61.5 -41.53 97.42 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.634 -179.877 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 71.8 mm-40 -63.96 -39.53 94.35 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.493 179.609 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 38.8 ttpt -60.8 -43.97 97.45 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.588 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 97.1 mt-10 -63.61 -39.53 94.59 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.507 179.654 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLN . . . . . 0.52 ' NE2' ' O ' ' A' ' 15' ' ' LEU . 72.2 tp60 -62.21 -40.61 96.68 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.454 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 52.9 tp10 -61.71 -42.22 98.66 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.21 179.858 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 83.4 mt -63.39 -39.54 94.78 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.429 179.736 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 68.6 mttm -74.13 144.09 45.05 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.528 179.813 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 62.1 t30 -94.15 12.16 27.51 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.592 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.52 ' O ' ' NE2' ' A' ' 10' ' ' GLN . 62.3 tp -102.05 122.48 44.18 Favored 'General case' 0 N--CA 1.465 0.316 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.114 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 33.7 mmtp -128.92 148.46 50.92 Favored 'General case' 0 N--CA 1.466 0.372 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.066 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 98.8 m-20 -62.79 143.5 57.46 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.516 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 65.6 t30 -61.15 -41.02 96.0 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.628 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.4 t -61.62 -44.91 99.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.247 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.62 -41.53 97.6 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.364 -179.931 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 60.6 tp -61.08 -43.78 98.37 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.373 -179.853 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.08 -43.05 99.48 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.4 -0.363 . . . . 0.0 110.452 -179.864 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 90.6 mmt-85 -63.79 -38.65 91.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.362 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 60.2 tp -60.53 -42.95 97.53 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.716 -179.615 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 54.0 mtpt 58.65 162.13 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.343 -179.678 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 53.7 p30 -89.71 5.94 43.66 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 116.332 -0.394 . . . . 0.0 110.713 179.92 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 53.1 tp10 -138.88 133.27 31.72 Favored 'General case' 0 N--CA 1.465 0.294 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.088 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 84.6 mtp180 -132.31 148.55 52.44 Favored 'General case' 0 N--CA 1.466 0.346 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.459 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 97.7 m-70 -135.87 146.2 47.19 Favored 'General case' 0 N--CA 1.466 0.329 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.437 179.933 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.63 -39.76 92.44 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.579 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 78.5 m80 -136.36 148.0 47.64 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-N 116.294 -0.412 . . . . 0.0 110.476 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 98.3 m-20 -61.86 -39.31 91.42 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.787 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 23.1 pt-20 -60.33 -20.17 58.23 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.715 -179.34 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 16.1 tm-20 -61.67 -41.54 97.69 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.478 -0.328 . . . . 0.0 110.489 -179.915 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -61.44 -39.95 92.67 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.518 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 97.0 mt-10 -63.41 -39.35 94.26 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.606 179.721 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ARG . . . . . . . . . . . . . 31.9 mmt180 -62.98 -39.53 94.99 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.454 179.801 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LYS . . . . . . . . . . . . . 3.4 mmmm -61.97 -39.65 92.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.674 -179.869 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -61.43 -40.28 93.88 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.613 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' LEU . . . . . . . . . . . . . 83.7 mt -63.9 -39.39 94.07 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.435 179.681 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' GLU . . . . . . . . . . . . . 88.5 tt0 -61.72 -42.27 98.73 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.52 -179.808 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ASP . . . . . . . . . . . . . 98.4 m-20 -61.33 -39.93 92.34 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.363 -0.381 . . . . 0.0 110.681 -179.84 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 88.0 tttt -61.1 -44.52 97.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.247 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 83.6 mt -64.57 -38.91 92.66 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.448 179.675 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ALA . . . . . . . . . . . . . . . -61.3 -38.73 87.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.987 -0.552 . . . . 0.0 111.275 -179.662 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ASP . . . . . . . . . . . . . 98.2 m-20 -59.98 -40.66 89.88 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.405 -0.361 . . . . 0.0 110.997 -179.15 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' LYS . . . . . . . . . . . . . 63.3 mttp 55.17 17.53 2.03 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.298 -0.41 . . . . 0.0 111.581 179.319 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' GLN . . . . . . . . . . . . . 94.7 mt-30 -65.41 -39.32 92.02 Favored 'General case' 0 C--N 1.327 -0.374 0 C-N-CA 120.628 -0.429 . . . . 0.0 110.941 179.443 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 97.3 mt-10 -63.41 -39.43 94.49 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.811 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' HIS . . . . . . . . . . . . . 60.2 m170 -62.87 -40.74 98.41 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.446 -0.343 . . . . 0.0 110.527 -179.814 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . 8.8 mp -70.76 -40.53 72.62 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.114 179.581 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ASP . . . . . . . . . . . . . 68.0 t0 -61.35 -44.71 96.72 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.085 -0.507 . . . . 0.0 110.732 -179.683 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . . . . . . . . . . . 75.32 14.8 81.6 Favored Glycine 0 CA--C 1.527 0.791 0 N-CA-C 110.9 -0.88 . . . . 0.0 110.9 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -82.74 -2.87 55.54 Favored 'General case' 0 C--N 1.333 -0.124 0 CA-C-O 120.75 0.309 . . . . 0.0 110.908 -179.772 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 90.7 mt -62.01 -39.66 93.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.363 -0.38 . . . . 0.0 110.932 -179.468 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . 0.419 ' O ' ' OXT' ' A' ' 57' ' ' TYR . 17.9 ptm180 -62.97 -21.63 66.24 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.839 0.352 . . . . 0.0 110.685 -179.892 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' TYR . . . . . 0.47 ' CG ' ' O ' ' A' ' 57' ' ' TYR . 90.9 t80 . . . . . 0 C--O 1.221 -0.425 0 CA-C-O 117.965 -1.017 . . . . 0.0 110.399 179.968 . . . . . . . . 1 1 . 1 stop_ save_