data_1y03_residue save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID ? _Software.ID 1 _Software.Name MolProbity _Software.Version 4.0 _Software.Details . save_ save_CYRANGE _Software.Sf_category software _Software.Sf_framecode CYRANGE _Software.Entry_ID ? _Software.ID 2 _Software.Name CYRANGE _Software.Version 2.0 _Software.Details . save_ save_Structure_validation_residue _Structure_validation_residue.Sf_category structure_validation _Structure_validation_residue.Sf_framecode Structure_validation_residue _Structure_validation_residue.Entry_ID ? _Structure_validation_residue.List_ID 1 _Structure_validation_residue.PDB_accession_code 1y03 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 CA--C 1.531 0.241 0 N-CA-C 113.167 0.803 . . . . 0.0 113.167 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.57 -55.22 21.87 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-O 120.805 0.336 . . . . 0.0 110.541 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.78 -23.46 64.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.079 177.515 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -70.74 -44.94 65.76 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.109 0.48 . . . . 0.0 110.386 -179.748 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.38 -40.29 95.99 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.314 178.562 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 56.2 mt -66.7 -41.4 88.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.612 179.457 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.64 -45.73 77.58 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.072 177.79 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.68 -45.67 74.55 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.906 178.629 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.12 -44.12 97.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.938 -0.574 . . . . 0.0 111.316 -179.014 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mptp? -68.05 -40.13 82.88 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 121.04 0.448 . . . . 0.0 110.545 -178.637 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.442 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 13.7 tptt -61.42 -56.21 22.78 Favored 'General case' 0 CA--C 1.512 -0.501 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.028 179.729 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 3.0 m -61.71 -39.77 92.66 Favored 'General case' 0 N--CA 1.437 -1.109 0 CA-C-N 115.202 -0.908 . . . . 0.0 112.107 -176.9 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.59 -52.37 65.97 Favored 'General case' 0 C--O 1.233 0.229 0 CA-C-O 120.994 0.426 . . . . 0.0 110.594 179.07 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.33 -33.75 75.89 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.979 178.008 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.442 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.8 OUTLIER -58.09 -50.13 74.52 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.611 177.245 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 CA-C-N 115.755 -0.657 . . . . 0.0 111.209 178.388 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.467 0.378 0 N-CA-C 113.27 0.841 . . . . 0.0 113.27 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.443 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.61 -51.09 68.66 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 120.813 0.34 . . . . 0.0 111.093 -179.336 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.3 -28.41 67.14 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.761 -179.188 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -68.31 -43.32 77.88 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 115.73 -0.668 . . . . 0.0 109.947 -179.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.35 -37.61 74.66 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.363 178.171 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.477 HD22 ' HA ' ' A' ' 18' ' ' LEU . 13.9 mt -62.15 -50.75 70.62 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.935 179.172 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . 0.497 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -53.39 -41.71 66.19 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.42 178.751 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.36 -42.37 71.89 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.801 0.334 . . . . 0.0 111.047 179.292 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.34 -43.61 97.23 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.072 179.702 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -69.82 -40.82 75.66 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.037 -178.789 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.497 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -55.86 -57.11 13.42 Favored 'General case' 0 C--O 1.222 -0.369 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.501 175.21 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -57.9 -38.45 75.86 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.638 -0.71 . . . . 0.0 111.494 -178.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.34 -51.42 67.71 Favored 'General case' 0 C--O 1.233 0.235 0 CA-C-O 120.968 0.414 . . . . 0.0 110.853 177.536 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.93 -34.5 78.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.637 177.511 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -60.45 -39.23 86.78 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.748 177.244 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.39 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.737 177.017 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 121.099 0.476 . . . . 0.0 111.483 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.22 -54.44 29.38 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.209 178.796 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.65 -26.34 66.17 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.577 177.711 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.53 -49.54 62.89 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 115.736 -0.665 . . . . 0.0 110.59 179.544 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.96 -33.14 75.33 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.461 178.442 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 69.8 mt -68.49 -42.27 78.88 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.862 178.897 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.03 -43.26 77.65 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-O 120.861 0.362 . . . . 0.0 110.762 179.04 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.98 -48.31 63.45 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.814 178.316 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.02 -43.19 99.25 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.497 -178.442 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -70.36 -33.49 71.5 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 120.842 0.353 . . . . 0.0 110.62 -179.004 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttpp -68.16 -46.22 71.38 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.549 178.618 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -65.53 -40.24 92.7 Favored 'General case' 0 N--CA 1.44 -0.927 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.128 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.18 -46.85 87.32 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.002 0.429 . . . . 0.0 110.517 175.495 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.15 -38.11 89.87 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.096 177.295 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -62.09 -52.87 62.15 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.864 178.186 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.413 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.359 -179.099 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 CA--C 1.532 0.253 0 N-CA-C 112.182 0.438 . . . . 0.0 112.182 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.27 -57.51 7.38 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.928 0.394 . . . . 0.0 110.533 176.114 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.27 -27.88 67.57 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.668 177.427 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.7 -38.34 86.55 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.724 179.062 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.15 -35.29 80.64 Favored 'General case' 0 CA--C 1.518 -0.262 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.225 177.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 11.8 mt -68.13 -44.27 76.48 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.001 177.726 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.0 -45.19 87.21 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.722 177.009 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.11 -43.44 92.03 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.949 177.573 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.43 -44.72 95.76 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.262 -0.427 . . . . 0.0 111.304 -179.679 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.31 -33.67 63.27 Favored 'General case' 0 N--CA 1.45 -0.46 0 CA-C-O 120.793 0.33 . . . . 0.0 110.556 -177.731 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -46.04 83.76 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.149 -0.478 . . . . 0.0 109.892 173.654 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -60.6 -35.13 75.36 Favored 'General case' 0 N--CA 1.449 -0.476 0 CA-C-N 115.687 -0.688 . . . . 0.0 110.894 178.665 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -52.71 64.11 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 120.865 0.364 . . . . 0.0 110.769 175.311 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.12 -37.67 88.21 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.481 178.052 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -58.5 -50.55 73.35 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.458 -0.792 . . . . 0.0 110.83 177.395 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.035 -179.884 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 CA--C 1.536 0.413 0 N-CA-C 113.636 0.976 . . . . 0.0 113.636 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.03 -55.12 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-O 121.206 0.527 . . . . 0.0 110.534 179.38 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.72 -22.13 66.07 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.621 -0.718 . . . . 0.0 111.358 177.562 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -66.55 -43.53 84.84 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-O 121.227 0.537 . . . . 0.0 110.089 -178.772 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.53 -39.63 94.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.476 178.841 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.476 ' HA ' HD23 ' A' ' 18' ' ' LEU . 50.5 mt -68.72 -43.99 74.8 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.627 -178.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . 0.427 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -55.78 -40.96 73.36 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.156 -0.475 . . . . 0.0 111.187 179.16 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.48 35.42 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.314 -0.403 . . . . 0.0 111.331 178.748 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.51 -42.8 98.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.327 -0.397 . . . . 0.0 111.681 -177.224 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.16 -31.23 65.76 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.892 0.377 . . . . 0.0 110.181 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.427 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 2.9 tmtm? -62.25 -48.55 79.47 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.345 176.715 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' THR . . . . . 0.558 ' HA ' ' HB2' ' A' ' 27' ' ' ASP . 0.5 OUTLIER -65.03 -32.68 74.52 Favored 'General case' 0 C--N 1.325 -0.497 0 CA-C-N 115.972 -0.558 . . . . 0.0 111.348 178.366 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -53.08 61.1 Favored 'General case' 0 C--O 1.233 0.226 0 CA-C-O 121.008 0.433 . . . . 0.0 110.193 174.625 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.55 -33.72 74.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.633 176.609 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.558 ' HB2' ' HA ' ' A' ' 24' ' ' THR . 0.4 OUTLIER -58.09 -52.75 64.22 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.74 177.081 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.406 0 CA-C-N 115.665 -0.698 . . . . 0.0 111.123 -179.684 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.546 ' O ' ' HB2' ' A' ' 17' ' ' ALA . 2.4 m . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.575 0.226 . . . . 0.0 111.368 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.43 -66.35 0.6 Allowed 'General case' 0 C--N 1.328 -0.344 0 N-CA-C 111.928 0.344 . . . . 0.0 111.928 -174.034 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.47 -27.21 68.33 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.105 0.479 . . . . 0.0 110.82 -179.129 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -70.23 -45.08 67.25 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.667 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.546 ' HB2' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -31.31 72.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.547 178.262 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.434 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 15.3 mt -64.33 -39.97 94.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.533 177.286 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.77 -38.95 83.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.487 177.73 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.46 -41.83 72.29 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.588 178.319 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.45 -40.03 96.04 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.028 178.569 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.434 ' HD3' ' O ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.47 -31.87 67.64 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.448 178.619 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.38 -43.56 97.25 Favored 'General case' 0 CA--C 1.517 -0.289 0 N-CA-C 109.461 -0.57 . . . . 0.0 109.461 176.744 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 79.0 m -57.89 -47.79 81.74 Favored 'General case' 0 N--CA 1.439 -0.982 0 CA-C-N 115.263 -0.88 . . . . 0.0 111.231 174.902 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.13 89.34 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.045 178.545 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.99 -40.52 91.27 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.734 178.292 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -58.16 -51.41 69.85 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.699 177.757 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.375 0 CA-C-N 115.661 -0.699 . . . . 0.0 111.104 178.64 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.235 0.299 0 N-CA-C 112.439 0.533 . . . . 0.0 112.439 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.09 -53.45 37.95 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.259 -177.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.34 -28.87 68.33 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.601 -179.861 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -65.65 -49.37 68.9 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.405 178.142 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.37 -47.01 68.53 Favored 'General case' 0 C--N 1.325 -0.479 0 CA-C-N 115.463 -0.79 . . . . 0.0 111.023 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.493 ' HA ' ' HB1' ' A' ' 21' ' ' ALA . 32.3 mt -68.17 -29.59 68.5 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.057 -0.52 . . . . 0.0 111.815 -176.135 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.23 -45.3 87.96 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.24 0.543 . . . . 0.0 110.068 174.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.97 -41.02 68.21 Favored 'General case' 0 N--CA 1.451 -0.409 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.658 177.813 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.493 ' HB1' ' HA ' ' A' ' 18' ' ' LEU . . . -61.6 -47.87 83.52 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.802 -178.076 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.2 mptp? -70.53 -37.98 74.15 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 120.764 0.316 . . . . 0.0 110.549 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.423 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -63.04 -49.82 73.09 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.395 178.645 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.2 m -62.47 -43.59 98.44 Favored 'General case' 0 N--CA 1.444 -0.751 0 CA-C-N 115.819 -0.628 . . . . 0.0 111.363 -177.529 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.77 -48.05 80.77 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 120.974 0.416 . . . . 0.0 110.86 178.615 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.55 -42.23 87.47 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.902 177.402 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.423 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 8.6 t0 -63.49 -43.61 96.73 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.682 -0.69 . . . . 0.0 111.574 -177.75 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.482 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.155 179.616 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.897 0.38 . . . . 0.0 111.27 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.9 -54.24 29.12 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 115.938 -0.574 . . . . 0.0 109.965 178.878 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.9 -29.11 68.12 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.371 177.689 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -63.8 -48.91 75.0 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.093 178.377 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.57 -35.89 79.9 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.352 -0.84 . . . . 0.0 110.874 179.149 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.509 ' HA ' HD21 ' A' ' 18' ' ' LEU . 31.5 mt -66.06 -42.02 90.02 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.711 179.289 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.21 -40.16 76.89 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 120.945 0.402 . . . . 0.0 110.617 177.278 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.5 -47.79 53.12 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.913 177.056 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.47 -40.23 90.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.257 -0.428 . . . . 0.0 111.542 -177.869 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -38.23 73.45 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 120.754 0.312 . . . . 0.0 110.85 -179.284 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.2 tttm -69.65 -39.33 77.16 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.293 -177.599 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 7.5 m -65.03 -45.33 85.91 Favored 'General case' 0 N--CA 1.438 -1.061 0 CA-C-N 115.771 -0.649 . . . . 0.0 111.42 175.584 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -37.74 83.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 121.164 0.507 . . . . 0.0 110.251 176.083 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.29 -41.93 84.58 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.629 177.704 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.2 t70 -58.98 -49.03 79.44 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.481 176.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.359 0 CA-C-N 116.123 -0.489 . . . . 0.0 111.244 178.327 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.233 0.222 0 CA-C-O 121.15 0.5 . . . . 0.0 111.532 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.404 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -70.01 -49.04 55.4 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.861 179.334 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.95 -29.11 67.27 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.262 176.736 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -62.74 -43.57 98.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.871 -0.604 . . . . 0.0 109.956 177.265 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.74 -45.26 75.5 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.296 -0.866 . . . . 0.0 110.145 177.525 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.526 ' HB3' ' HE2' ' A' ' 22' ' ' LYS . 17.9 mt -60.17 -47.08 87.46 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.62 -178.38 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.26 -44.96 72.28 Favored 'General case' 0 C--O 1.233 0.223 0 CA-C-O 120.883 0.373 . . . . 0.0 111.016 179.2 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.81 -47.79 50.79 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-N 115.789 -0.641 . . . . 0.0 111.362 179.012 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.43 -41.27 93.63 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.191 -0.458 . . . . 0.0 111.696 -176.789 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.526 ' HE2' ' HB3' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -69.1 -41.0 78.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.037 0.446 . . . . 0.0 110.203 -179.661 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 tttp -63.35 -44.11 95.76 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.447 178.254 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -66.56 -38.99 88.28 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.85 -0.614 . . . . 0.0 111.17 -179.22 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.92 -48.58 78.34 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.75 0.309 . . . . 0.0 110.716 175.733 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.42 -38.42 89.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.971 -0.559 . . . . 0.0 111.213 178.34 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.0 t0 -59.8 -55.49 33.56 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.956 178.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.42 -179.174 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.232 0.154 0 N-CA-C 112.359 0.503 . . . . 0.0 112.359 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.421 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.6 -49.93 73.27 Favored 'General case' 0 C--N 1.326 -0.441 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.657 179.744 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.44 -26.34 51.44 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.822 178.743 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -64.77 -45.29 86.99 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.314 179.479 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.74 -34.03 76.93 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.504 -0.771 . . . . 0.0 110.604 178.506 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.421 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 24.8 mt -66.9 -43.68 82.76 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.689 179.162 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.89 -40.14 79.55 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.535 176.785 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.5 -47.58 63.38 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.594 177.35 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.16 89.27 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.285 -179.514 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -34.09 76.48 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.923 0.392 . . . . 0.0 110.366 -179.736 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.44 -42.9 91.91 Favored 'General case' 0 CA--C 1.516 -0.365 0 CA-C-N 115.912 -0.585 . . . . 0.0 109.616 177.775 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 5.4 m -61.76 -48.32 81.23 Favored 'General case' 0 N--CA 1.44 -0.926 0 CA-C-N 115.411 -0.813 . . . . 0.0 111.441 177.089 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -53.68 -40.16 65.71 Favored 'General case' 0 C--O 1.233 0.197 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.002 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.33 -38.87 55.35 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.841 179.744 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -60.95 -41.22 95.88 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.634 -0.712 . . . . 0.0 111.287 -179.867 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.366 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.607 178.423 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.47 0.536 0 N-CA-C 114.797 1.406 . . . . 0.0 114.797 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.76 -45.66 81.7 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.962 0.411 . . . . 0.0 111.457 -173.55 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.07 -24.01 62.24 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.778 179.76 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -74.67 -38.9 62.3 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.321 -177.523 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -57.71 -44.21 85.78 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.046 175.852 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 85.8 mt -67.75 -40.78 84.08 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.66 -0.7 . . . . 0.0 110.708 178.598 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.79 -47.21 86.6 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.289 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.64 -42.83 77.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.854 179.887 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.52 -58.06 10.23 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.873 177.09 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -52.66 -39.71 62.12 Favored 'General case' 0 N--CA 1.465 0.3 0 N-CA-C 112.045 0.387 . . . . 0.0 112.045 177.47 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.63 -46.76 86.74 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.282 0.563 . . . . 0.0 110.007 179.283 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 17.4 m -64.08 -43.64 94.81 Favored 'General case' 0 N--CA 1.439 -0.986 0 CA-C-N 115.277 -0.874 . . . . 0.0 110.932 178.122 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -48.64 80.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.913 -0.585 . . . . 0.0 111.057 178.451 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.31 -36.67 83.53 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.566 178.833 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.2 t70 -61.95 -51.56 67.59 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.554 -0.748 . . . . 0.0 110.984 178.489 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.88 -179.024 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 CA--C 1.528 0.12 0 N-CA-C 112.303 0.483 . . . . 0.0 112.303 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.27 -58.79 6.44 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 121.067 0.46 . . . . 0.0 110.293 178.124 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.36 -30.89 71.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.87 -0.605 . . . . 0.0 111.065 176.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.01 -34.84 78.61 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.535 179.908 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.9 -34.61 78.34 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.197 176.63 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.408 HD21 ' HA ' ' A' ' 18' ' ' LEU . 14.7 mt -69.63 -45.56 68.19 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.016 -0.538 . . . . 0.0 109.965 177.672 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.23 -43.56 74.66 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.472 175.81 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.47 -46.3 83.66 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.875 177.372 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.49 -41.63 97.57 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.457 -179.249 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.0 mptp? -68.47 -36.15 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 121.047 0.451 . . . . 0.0 110.251 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.3 ttmt -67.61 -42.98 81.54 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.268 176.836 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 6.5 m -61.29 -41.43 96.95 Favored 'General case' 0 N--CA 1.441 -0.913 0 CA-C-N 115.602 -0.726 . . . . 0.0 111.073 178.498 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.07 -44.06 97.95 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.843 175.742 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.91 -40.34 96.26 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.579 176.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -57.38 -50.04 74.25 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.413 177.003 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 115.939 -0.573 . . . . 0.0 111.209 179.602 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.232 0.17 0 CA-C-O 120.914 0.388 . . . . 0.0 112.036 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.54 -51.33 57.79 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.517 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . 0.468 ' HA ' HD13 ' A' ' 18' ' ' LEU . . . -67.91 -30.55 69.91 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-O 121.171 0.51 . . . . 0.0 110.864 177.524 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -69.55 -24.16 63.68 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.399 -179.892 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.18 -41.74 69.93 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.657 177.762 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.468 HD13 ' HA ' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -69.72 -35.02 74.68 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 109.862 178.704 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.15 -46.63 72.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.388 173.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.19 -42.56 83.96 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.944 177.182 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.98 -41.37 96.28 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.341 179.089 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.425 ' HA ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -71.37 -39.54 71.19 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.056 0.455 . . . . 0.0 110.173 179.88 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.6 ttpt -60.29 -42.71 96.06 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.462 -0.79 . . . . 0.0 109.646 177.838 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 92.7 m -64.86 -46.49 81.63 Favored 'General case' 0 N--CA 1.434 -1.227 0 CA-C-N 115.014 -0.994 . . . . 0.0 111.643 178.22 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.11 -47.82 71.39 Favored 'General case' 0 C--O 1.237 0.41 0 CA-C-O 121.104 0.478 . . . . 0.0 110.775 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.19 -41.72 89.82 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.434 -0.803 . . . . 0.0 110.831 178.479 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.3 t70 -61.22 -49.39 77.32 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.71 -0.677 . . . . 0.0 111.335 -179.265 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.23 -176.138 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.451 -0.381 0 CA-C-O 120.83 0.348 . . . . 0.0 111.197 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.458 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.75 -53.91 34.27 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.301 176.349 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.55 -23.65 66.24 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.156 0.503 . . . . 0.0 110.273 177.07 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 26.4 t70 -63.24 -56.78 13.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.288 -0.869 . . . . 0.0 110.036 175.166 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.2 -38.48 91.22 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-N 115.014 -0.994 . . . . 0.0 110.857 -179.007 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.458 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 29.0 mt -63.73 -45.75 88.49 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.266 -179.202 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.37 -45.65 76.51 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 120.863 0.363 . . . . 0.0 110.816 -179.547 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.9 -50.67 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 115.835 -0.62 . . . . 0.0 111.195 179.662 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.74 -43.81 97.46 Favored 'General case' 0 N--CA 1.463 0.209 0 CA-C-N 116.204 -0.453 . . . . 0.0 112.027 -175.058 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.413 ' HE3' HD21 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -70.41 -29.6 66.26 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-O 120.856 0.36 . . . . 0.0 110.592 -177.893 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.1 tptp -68.35 -51.53 43.42 Favored 'General case' 0 CA--C 1.512 -0.498 0 CA-C-N 115.688 -0.687 . . . . 0.0 109.805 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.6 m -59.2 -46.05 89.46 Favored 'General case' 0 N--CA 1.439 -0.999 0 CA-C-N 115.615 -0.721 . . . . 0.0 112.26 178.378 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.07 -39.04 65.92 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.239 0.542 . . . . 0.0 110.762 176.834 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -77.21 -37.47 53.34 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.522 -0.763 . . . . 0.0 110.514 178.884 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -58.44 -43.29 88.73 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.314 -0.857 . . . . 0.0 111.319 179.635 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.445 -179.644 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.467 0.39 0 N-CA-C 113.291 0.848 . . . . 0.0 113.291 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.74 -63.61 1.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 CA-C-O 120.935 0.397 . . . . 0.0 110.576 179.733 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.39 -26.24 64.55 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-N 115.982 -0.554 . . . . 0.0 111.264 179.31 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -68.68 -48.67 63.34 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.169 0.509 . . . . 0.0 110.622 -178.41 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.89 -40.72 96.38 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.411 -0.813 . . . . 0.0 110.311 178.068 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 47.4 mt -64.98 -41.47 95.41 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.989 178.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.8 -43.9 77.3 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.363 -0.38 . . . . 0.0 110.915 177.786 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.51 -46.06 64.42 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.895 178.741 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -59.86 -39.05 83.89 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.164 179.714 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.413 ' HD3' ' HA ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -74.84 -34.01 62.24 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.376 -0.374 . . . . 0.0 110.713 179.085 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.05 -48.01 75.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.332 177.78 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.3 m -64.6 -41.79 95.98 Favored 'General case' 0 N--CA 1.443 -0.814 0 CA-C-N 115.702 -0.681 . . . . 0.0 111.026 179.579 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.03 -44.83 96.82 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.03 0.443 . . . . 0.0 110.559 177.051 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.34 -43.18 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.805 176.118 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.41 -54.88 42.0 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.864 -179.596 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 CA-C-N 115.476 -0.784 . . . . 0.0 111.365 -178.165 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.455 -0.191 0 CA-C-O 120.685 0.279 . . . . 0.0 111.105 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -63.76 -60.11 3.71 Favored 'General case' 0 C--N 1.329 -0.295 0 N-CA-C 110.083 -0.34 . . . . 0.0 110.083 175.546 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.94 -27.97 69.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.454 177.924 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 6.4 t70 -62.2 -58.01 9.35 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.505 -0.77 . . . . 0.0 110.452 177.161 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -60.37 -33.46 72.48 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.254 178.22 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.449 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 84.5 mt -65.07 -35.78 82.25 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.378 -0.374 . . . . 0.0 110.818 179.127 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.11 -42.81 99.2 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.806 177.066 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.91 -39.05 76.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.408 177.721 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.9 -60.35 3.84 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.666 176.788 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -50.49 -37.26 37.76 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.066 -0.516 . . . . 0.0 112.305 176.652 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.565 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -62.92 -55.08 29.11 Favored 'General case' 0 C--N 1.328 -0.343 0 N-CA-C 110.139 -0.319 . . . . 0.0 110.139 179.706 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -61.99 -42.19 98.87 Favored 'General case' 0 N--CA 1.443 -0.794 0 CA-C-N 115.64 -0.709 . . . . 0.0 111.004 179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.78 -52.57 64.9 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.994 -179.401 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.33 -37.08 86.0 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.689 179.237 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.565 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 2.2 t0 -63.69 -47.16 82.31 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.767 -178.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.403 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.909 179.257 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.466 0.326 0 N-CA-C 112.722 0.638 . . . . 0.0 112.722 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.08 -58.69 7.54 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.938 0.399 . . . . 0.0 110.981 -179.287 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.89 -25.79 63.87 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.87 -0.604 . . . . 0.0 111.794 179.293 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -68.44 -41.29 80.48 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-O 121.264 0.554 . . . . 0.0 110.488 -177.328 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.7 -37.29 87.07 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.489 -0.778 . . . . 0.0 110.43 177.229 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -69.4 -49.39 55.77 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.699 -0.682 . . . . 0.0 111.012 -178.298 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.79 -41.88 64.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.981 -0.554 . . . . 0.0 111.177 179.317 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -72.37 -47.09 52.14 Favored 'General case' 0 C--N 1.324 -0.503 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.089 178.567 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.96 -36.48 81.57 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.819 0.342 . . . . 0.0 111.728 -177.772 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.03 -40.88 68.12 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-O 120.893 0.378 . . . . 0.0 110.55 178.325 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.425 ' HA ' ' HE2' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -64.58 -40.27 95.25 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.139 179.17 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 13.1 m -60.11 -42.18 94.17 Favored 'General case' 0 N--CA 1.44 -0.969 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.065 176.617 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.52 -45.69 82.54 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.619 178.219 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.24 -40.43 93.99 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.473 176.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 11.5 t70 -54.82 -49.59 70.64 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.381 176.756 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.585 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.121 -179.451 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.234 0.266 0 N-CA-C 113.233 0.827 . . . . 0.0 113.233 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.456 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -61.25 -61.51 2.5 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-O 120.812 0.339 . . . . 0.0 110.897 -177.307 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.79 -21.44 64.33 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.337 -0.392 . . . . 0.0 111.022 179.522 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -45.34 64.47 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.106 -0.497 . . . . 0.0 109.958 -177.788 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.22 -38.27 84.98 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.688 -0.687 . . . . 0.0 110.52 176.849 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.456 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 14.8 mt -63.99 -38.74 92.17 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.591 178.933 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -51.35 -52.61 44.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.116 176.166 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.42 -39.86 92.64 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.154 179.584 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.68 -39.78 95.18 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.919 0.39 . . . . 0.0 111.299 -179.485 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 mptp? -74.12 -39.46 63.34 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 120.962 0.411 . . . . 0.0 110.234 178.931 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -45.9 90.62 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.751 177.111 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -35.92 82.14 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.988 178.443 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -47.12 86.41 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.047 0.451 . . . . 0.0 110.252 175.787 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.74 -35.91 82.06 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 115.747 -0.66 . . . . 0.0 111.125 176.48 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -57.18 -41.74 79.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.038 178.849 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.861 175.752 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 CA--C 1.531 0.242 0 N-CA-C 113.287 0.847 . . . . 0.0 113.287 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.469 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -64.67 -50.38 67.28 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.983 0.42 . . . . 0.0 109.897 179.841 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.35 -29.03 63.42 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.411 177.329 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -65.45 -44.44 87.22 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.369 179.692 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.67 -35.77 75.43 Favored 'General case' 0 N--CA 1.451 -0.41 0 CA-C-N 115.715 -0.675 . . . . 0.0 109.98 178.531 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.469 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 31.0 mt -61.76 -46.72 88.36 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.453 178.295 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.49 -53.02 51.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.734 -0.666 . . . . 0.0 111.073 178.914 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.06 -48.49 62.63 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.757 -177.555 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.36 -47.38 84.43 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.401 -0.363 . . . . 0.0 111.948 -175.644 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.82 -37.61 73.22 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 120.722 0.296 . . . . 0.0 110.476 -177.339 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 tttt -61.86 -50.8 70.77 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.576 177.063 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -59.27 -38.83 81.11 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.18 -178.681 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.27 -48.55 81.26 Favored 'General case' 0 C--O 1.233 0.232 0 CA-C-O 121.14 0.495 . . . . 0.0 110.941 177.463 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.21 -41.06 81.89 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.848 177.804 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -61.67 -51.63 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.749 -0.66 . . . . 0.0 111.852 -178.107 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.4 0 CA-C-O 121.099 0.476 . . . . 0.0 111.015 -178.995 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.455 -0.202 0 N-CA-C 112.344 0.498 . . . . 0.0 112.344 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.65 -60.98 2.35 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-O 120.836 0.351 . . . . 0.0 111.808 -174.494 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.88 -24.05 67.42 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.429 -179.641 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -72.01 -44.22 63.79 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.885 0.374 . . . . 0.0 110.674 -179.83 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -59.13 -50.67 73.15 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.441 179.007 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.452 ' O ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 mt -64.11 -34.78 78.83 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.796 -0.638 . . . . 0.0 111.328 -178.867 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.17 -53.62 54.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 120.748 0.308 . . . . 0.0 110.949 179.574 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.58 -42.29 67.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.044 -0.525 . . . . 0.0 111.275 -179.458 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -45.22 92.73 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.526 -176.813 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.37 -33.27 67.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.597 -0.274 . . . . 0.0 110.405 -178.839 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -63.07 -47.95 80.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.548 176.738 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -65.27 -40.65 94.2 Favored 'General case' 0 N--CA 1.445 -0.688 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.545 179.13 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.12 -51.13 70.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 120.837 0.351 . . . . 0.0 110.773 176.874 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -59.55 -40.7 88.13 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.793 177.518 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -59.44 -54.57 45.15 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.762 178.917 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 115.825 -0.625 . . . . 0.0 111.331 -178.295 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.676 0 N-CA-C 112.04 -0.424 . . . . 0.0 112.04 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -128.5 86.99 2.52 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-O 121.036 0.446 . . . . 0.0 110.76 -177.104 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -124.73 16.49 8.73 Favored 'General case' 0 C--N 1.321 -0.633 0 CA-C-O 121.441 0.639 . . . . 0.0 109.713 177.83 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -84.28 -179.66 7.25 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.1 -0.955 . . . . 0.0 111.165 -175.912 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.471 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -61.21 -51.1 80.8 Favored Pre-proline 0 C--N 1.328 -0.369 0 N-CA-C 112.806 0.669 . . . . 0.0 112.806 -179.313 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.471 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 34.7 Cg_endo -64.88 -24.39 61.05 Favored 'Trans proline' 0 C--N 1.354 0.841 0 C-N-CA 122.016 1.811 . . . . 0.0 111.898 -178.593 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.47 -28.19 60.92 Favored 'General case' 0 C--N 1.323 -0.577 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.536 178.651 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -82.11 -19.59 39.81 Favored 'General case' 0 C--N 1.319 -0.738 0 CA-C-N 115.049 -0.978 . . . . 0.0 110.49 -178.638 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -68.8 -18.14 64.14 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.11 -0.495 . . . . 0.0 111.644 -178.445 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.27 -21.14 58.75 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-O 121.04 0.448 . . . . 0.0 111.062 179.635 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -93.0 11.25 28.13 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.962 -178.233 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.01 -64.68 0.75 Allowed 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.7 -0.682 . . . . 0.0 111.533 -177.828 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -50.15 -34.25 21.71 Favored 'General case' 0 CA--C 1.531 0.241 0 N-CA-C 113.167 0.803 . . . . 0.0 113.167 -179.051 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.57 -55.22 21.87 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-O 120.805 0.336 . . . . 0.0 110.541 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.78 -23.46 64.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.079 177.515 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -70.74 -44.94 65.76 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.109 0.48 . . . . 0.0 110.386 -179.748 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.38 -40.29 95.99 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.314 178.562 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 56.2 mt -66.7 -41.4 88.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.612 179.457 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.64 -45.73 77.58 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.072 177.79 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.68 -45.67 74.55 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.906 178.629 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.12 -44.12 97.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.938 -0.574 . . . . 0.0 111.316 -179.014 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mptp? -68.05 -40.13 82.88 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 121.04 0.448 . . . . 0.0 110.545 -178.637 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.442 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 13.7 tptt -61.42 -56.21 22.78 Favored 'General case' 0 CA--C 1.512 -0.501 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.028 179.729 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 3.0 m -61.71 -39.77 92.66 Favored 'General case' 0 N--CA 1.437 -1.109 0 CA-C-N 115.202 -0.908 . . . . 0.0 112.107 -176.9 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.59 -52.37 65.97 Favored 'General case' 0 C--O 1.233 0.229 0 CA-C-O 120.994 0.426 . . . . 0.0 110.594 179.07 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.33 -33.75 75.89 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.979 178.008 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.442 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.8 OUTLIER -58.09 -50.13 74.52 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.611 177.245 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -66.72 -36.0 81.45 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 115.755 -0.657 . . . . 0.0 111.209 178.388 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -69.34 -36.18 76.65 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 121.113 0.482 . . . . 0.0 110.676 -179.778 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.45 -37.41 87.43 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.583 177.699 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -85.12 13.23 6.48 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.77 -0.65 . . . . 0.0 111.128 179.446 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -102.38 31.05 4.21 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.734 176.198 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -89.37 -32.24 17.39 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-O 121.168 0.509 . . . . 0.0 110.158 -178.903 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -103.35 62.02 0.78 Allowed 'General case' 0 C--N 1.322 -0.615 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.139 175.335 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.951 0 CA-C-N 115.668 -0.697 . . . . 0.0 110.167 -179.148 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.73 0 N-CA-C 111.934 -0.466 . . . . 0.0 111.934 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -78.83 -23.04 45.31 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-O 120.939 0.399 . . . . 0.0 110.926 -178.221 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.5 tpt -88.9 62.37 6.33 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-O 121.463 0.649 . . . . 0.0 109.799 178.696 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 -126.45 156.37 40.75 Favored 'General case' 0 C--N 1.32 -0.698 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.262 -179.125 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.471 ' HB1' ' HD3' ' A' ' 6' ' ' PRO . . . -62.46 -55.17 41.98 Favored Pre-proline 0 CA--C 1.537 0.447 0 N-CA-C 112.537 0.569 . . . . 0.0 112.537 -177.552 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.471 ' HD3' ' HB1' ' A' ' 5' ' ' ALA . 35.9 Cg_endo -68.31 -23.34 38.65 Favored 'Trans proline' 0 C--N 1.351 0.708 0 C-N-CA 121.718 1.612 . . . . 0.0 112.152 -178.276 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.3 -27.71 67.4 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 121.245 0.545 . . . . 0.0 110.69 179.636 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 12.9 mtm180 -91.3 -39.55 11.99 Favored 'General case' 0 C--N 1.318 -0.764 0 CA-C-N 115.551 -0.749 . . . . 0.0 110.199 176.742 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.37 -31.51 69.29 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.038 -0.528 . . . . 0.0 111.705 -178.405 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -66.02 -23.16 66.51 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.087 -0.506 . . . . 0.0 111.754 -179.65 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -108.85 -13.88 14.68 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 121.211 0.529 . . . . 0.0 110.909 179.496 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.1 tttt -76.97 -42.34 39.37 Favored 'General case' 0 C--N 1.323 -0.562 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.055 -178.72 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -42.5 -46.63 4.88 Favored 'General case' 0 N--CA 1.467 0.378 0 N-CA-C 113.27 0.841 . . . . 0.0 113.27 -177.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.443 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.61 -51.09 68.66 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 120.813 0.34 . . . . 0.0 111.093 -179.336 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.3 -28.41 67.14 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.761 -179.188 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -68.31 -43.32 77.88 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 115.73 -0.668 . . . . 0.0 109.947 -179.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.35 -37.61 74.66 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.363 178.171 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.477 HD22 ' HA ' ' A' ' 18' ' ' LEU . 13.9 mt -62.15 -50.75 70.62 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.935 179.172 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.497 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -53.39 -41.71 66.19 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.42 178.751 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.36 -42.37 71.89 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.801 0.334 . . . . 0.0 111.047 179.292 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.34 -43.61 97.23 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.072 179.702 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -69.82 -40.82 75.66 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.037 -178.789 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.497 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -55.86 -57.11 13.42 Favored 'General case' 0 C--O 1.222 -0.369 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.501 175.21 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -57.9 -38.45 75.86 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.638 -0.71 . . . . 0.0 111.494 -178.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.34 -51.42 67.71 Favored 'General case' 0 C--O 1.233 0.235 0 CA-C-O 120.968 0.414 . . . . 0.0 110.853 177.536 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.93 -34.5 78.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.637 177.511 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -60.45 -39.23 86.78 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.748 177.244 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -61.01 -46.15 91.93 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.737 177.017 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.56 -34.0 77.22 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.889 177.274 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -75.88 -13.22 60.26 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-N 115.891 -0.595 . . . . 0.0 111.072 179.196 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -88.92 3.22 52.16 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 121.373 0.606 . . . . 0.0 110.567 178.788 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -83.88 71.44 10.47 Favored 'General case' 0 C--N 1.322 -0.622 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.207 178.541 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.8 138.31 50.26 Favored 'General case' 0 C--N 1.322 -0.6 0 CA-C-N 115.649 -0.705 . . . . 0.0 110.304 178.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 69.04 24.55 6.16 Favored 'General case' 0 N--CA 1.464 0.244 0 O-C-N 123.892 0.745 . . . . 0.0 111.102 -177.428 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.08 0 CA-C-O 118.212 -0.899 . . . . 0.0 109.977 176.152 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.737 0 N-CA-C 111.901 -0.48 . . . . 0.0 111.901 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.14 91.71 0.37 Allowed 'General case' 0 C--N 1.326 -0.451 0 CA-C-O 121.063 0.459 . . . . 0.0 110.686 178.178 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -159.81 40.59 0.19 Allowed 'General case' 0 C--N 1.324 -0.536 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.425 -177.01 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 13.6 t-20 -76.85 146.9 37.44 Favored 'General case' 0 C--N 1.322 -0.626 0 CA-C-N 115.8 -0.637 . . . . 0.0 111.05 -179.075 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.45 -48.93 89.42 Favored Pre-proline 0 C--N 1.325 -0.487 0 CA-C-N 115.589 -0.732 . . . . 0.0 112.721 -177.437 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 80.9 Cg_exo -49.38 -38.51 43.18 Favored 'Trans proline' 0 C--N 1.362 1.255 0 C-N-CA 122.529 2.153 . . . . 0.0 113.264 177.501 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -62.94 -31.63 72.76 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-O 121.313 0.578 . . . . 0.0 111.173 179.506 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 -85.66 -35.2 21.06 Favored 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 115.673 -0.694 . . . . 0.0 110.044 179.007 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.484 ' O ' ' HB2' ' A' ' 12' ' ' LYS . . . -64.15 -28.04 69.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.794 -0.639 . . . . 0.0 111.232 178.843 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.22 -31.66 72.94 Favored 'General case' 0 C--N 1.325 -0.489 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.685 175.645 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -89.6 9.9 25.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.087 -177.594 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.493 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -59.21 -36.67 75.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.794 177.786 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -71.33 -28.16 63.89 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.893 -0.594 . . . . 0.0 111.483 -177.691 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.22 -54.44 29.38 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.209 178.796 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.65 -26.34 66.17 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.577 177.711 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.493 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.5 OUTLIER -67.53 -49.54 62.89 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 115.736 -0.665 . . . . 0.0 110.59 179.544 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.96 -33.14 75.33 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.461 178.442 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 69.8 mt -68.49 -42.27 78.88 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.862 178.897 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.03 -43.26 77.65 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-O 120.861 0.362 . . . . 0.0 110.762 179.04 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.98 -48.31 63.45 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.814 178.316 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.02 -43.19 99.25 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.497 -178.442 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -70.36 -33.49 71.5 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 120.842 0.353 . . . . 0.0 110.62 -179.004 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttpp -68.16 -46.22 71.38 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.549 178.618 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -65.53 -40.24 92.7 Favored 'General case' 0 N--CA 1.44 -0.927 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.128 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.18 -46.85 87.32 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.002 0.429 . . . . 0.0 110.517 175.495 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.15 -38.11 89.87 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.096 177.295 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -62.09 -52.87 62.15 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.864 178.186 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.86 -38.99 83.73 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.359 -179.099 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -71.38 -31.97 67.93 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.346 -0.388 . . . . 0.0 111.189 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.22 -33.73 73.76 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.341 -0.391 . . . . 0.0 111.307 -178.444 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -94.44 10.07 35.9 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.018 -178.814 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -91.8 61.39 4.15 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.62 -179.276 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.81 -28.9 60.91 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.786 178.836 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -119.37 66.18 0.79 Allowed 'General case' 0 C--N 1.327 -0.407 0 CA-C-O 120.992 0.425 . . . . 0.0 110.475 179.464 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.97 0 CA-C-N 115.771 -0.65 . . . . 0.0 109.747 -179.301 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.794 0 N-CA-C 111.676 -0.57 . . . . 0.0 111.676 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.1 m 59.79 -135.51 0.78 Allowed 'General case' 0 C--O 1.237 0.438 0 C-N-CA 122.6 0.36 . . . . 0.0 111.062 177.232 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 61.1 38.53 17.0 Favored 'General case' 0 N--CA 1.465 0.289 0 CA-C-O 121.255 0.55 . . . . 0.0 110.854 -179.048 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -114.66 147.07 40.12 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.522 -0.763 . . . . 0.0 110.519 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.527 ' HB1' ' HD3' ' A' ' 6' ' ' PRO . . . -57.44 -50.14 89.83 Favored Pre-proline 0 CA--C 1.538 0.483 0 N-CA-C 112.803 0.668 . . . . 0.0 112.803 -178.307 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.527 ' HD3' ' HB1' ' A' ' 5' ' ' ALA . 83.9 Cg_exo -47.26 -34.84 19.1 Favored 'Trans proline' 0 C--N 1.36 1.15 0 C-N-CA 122.685 2.257 . . . . 0.0 114.021 177.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.99 -35.75 80.64 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-O 121.22 0.533 . . . . 0.0 111.314 -178.939 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 47.6 mtm105 -79.56 -21.39 45.18 Favored 'General case' 0 C--N 1.317 -0.842 0 CA-C-N 115.701 -0.681 . . . . 0.0 110.134 179.398 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -92.71 19.58 7.35 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.727 178.77 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.57 -25.26 25.06 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.894 -0.593 . . . . 0.0 112.196 -177.485 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.76 -40.54 84.19 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.142 0.496 . . . . 0.0 110.361 175.906 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.5 tmtt? -80.23 -42.67 22.8 Favored 'General case' 0 C--N 1.323 -0.558 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.166 179.359 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -60.37 -21.86 62.62 Favored 'General case' 0 CA--C 1.532 0.253 0 CA-C-N 116.014 -0.539 . . . . 0.0 112.182 -178.907 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.27 -57.51 7.38 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.928 0.394 . . . . 0.0 110.533 176.114 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.27 -27.88 67.57 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.668 177.427 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.7 -38.34 86.55 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.724 179.062 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.15 -35.29 80.64 Favored 'General case' 0 CA--C 1.518 -0.262 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.225 177.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 11.8 mt -68.13 -44.27 76.48 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.001 177.726 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.0 -45.19 87.21 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.722 177.009 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.11 -43.44 92.03 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.949 177.573 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.43 -44.72 95.76 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.262 -0.427 . . . . 0.0 111.304 -179.679 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.31 -33.67 63.27 Favored 'General case' 0 N--CA 1.45 -0.46 0 CA-C-O 120.793 0.33 . . . . 0.0 110.556 -177.731 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -46.04 83.76 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.149 -0.478 . . . . 0.0 109.892 173.654 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -60.6 -35.13 75.36 Favored 'General case' 0 N--CA 1.449 -0.476 0 CA-C-N 115.687 -0.688 . . . . 0.0 110.894 178.665 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -52.71 64.11 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 120.865 0.364 . . . . 0.0 110.769 175.311 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.12 -37.67 88.21 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.481 178.052 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -58.5 -50.55 73.35 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.458 -0.792 . . . . 0.0 110.83 177.395 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.88 -30.08 71.2 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.035 -179.884 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -77.61 -30.75 52.49 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 121.187 0.518 . . . . 0.0 110.52 176.585 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -72.3 -36.34 68.9 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.793 179.376 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -88.26 6.6 36.17 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.166 0.508 . . . . 0.0 111.131 179.182 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -96.79 66.75 2.26 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.7 179.667 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -76.13 -37.54 57.92 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.495 179.084 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -146.62 70.25 1.21 Allowed 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 115.418 -0.81 . . . . 0.0 110.249 178.397 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.919 0 CA-C-O 118.659 -0.686 . . . . 0.0 110.651 -178.298 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.504 0 N-CA-C 112.065 -0.414 . . . . 0.0 112.065 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.73 86.57 1.68 Allowed 'General case' 0 C--N 1.327 -0.412 0 CA-C-O 121.303 0.573 . . . . 0.0 110.906 179.533 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -159.47 -49.78 0.06 Allowed 'General case' 0 C--N 1.321 -0.634 0 CA-C-N 115.488 -0.778 . . . . 0.0 109.586 178.355 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -102.65 114.98 29.67 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.27 179.704 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -59.79 -52.61 72.55 Favored Pre-proline 0 C--N 1.323 -0.548 0 CA-C-N 115.823 -0.626 . . . . 0.0 112.13 -179.091 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 88.1 Cg_exo -49.42 -39.3 44.52 Favored 'Trans proline' 0 C--N 1.359 1.083 0 C-N-CA 122.665 2.243 . . . . 0.0 113.511 -178.122 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -64.76 -17.9 64.58 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 116.183 -0.462 . . . . 0.0 112.051 -176.705 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -122.46 3.89 9.65 Favored 'General case' 0 C--N 1.321 -0.654 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.752 -179.81 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.602 ' HA ' ' HB2' ' A' ' 12' ' ' LYS . . . -105.89 18.15 22.56 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.79 -176.43 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.67 -45.96 91.77 Favored 'General case' 0 C--N 1.327 -0.378 0 N-CA-C 111.866 0.321 . . . . 0.0 111.866 -175.669 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.98 10.7 20.54 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 120.967 0.413 . . . . 0.0 110.686 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.602 ' HB2' ' HA ' ' A' ' 9' ' ' ALA . 0.0 OUTLIER -59.02 -49.28 78.49 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.708 -0.678 . . . . 0.0 111.871 -175.191 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -48.08 -36.77 13.76 Favored 'General case' 0 CA--C 1.536 0.413 0 N-CA-C 113.636 0.976 . . . . 0.0 113.636 -176.256 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.03 -55.12 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-O 121.206 0.527 . . . . 0.0 110.534 179.38 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.72 -22.13 66.07 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.621 -0.718 . . . . 0.0 111.358 177.562 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -66.55 -43.53 84.84 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-O 121.227 0.537 . . . . 0.0 110.089 -178.772 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.53 -39.63 94.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.476 178.841 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.476 ' HA ' HD23 ' A' ' 18' ' ' LEU . 50.5 mt -68.72 -43.99 74.8 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.627 -178.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.427 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -55.78 -40.96 73.36 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.156 -0.475 . . . . 0.0 111.187 179.16 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.48 35.42 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.314 -0.403 . . . . 0.0 111.331 178.748 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.51 -42.8 98.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.327 -0.397 . . . . 0.0 111.681 -177.224 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.16 -31.23 65.76 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.892 0.377 . . . . 0.0 110.181 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.427 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 2.9 tmtm? -62.25 -48.55 79.47 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.345 176.715 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' THR . . . . . 0.558 ' HA ' ' HB2' ' A' ' 27' ' ' ASP . 0.5 OUTLIER -65.03 -32.68 74.52 Favored 'General case' 0 C--N 1.325 -0.497 0 CA-C-N 115.972 -0.558 . . . . 0.0 111.348 178.366 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -53.08 61.1 Favored 'General case' 0 C--O 1.233 0.226 0 CA-C-O 121.008 0.433 . . . . 0.0 110.193 174.625 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.55 -33.72 74.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.633 176.609 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.558 ' HB2' ' HA ' ' A' ' 24' ' ' THR . 0.4 OUTLIER -58.09 -52.75 64.22 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.74 177.081 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -66.76 -35.78 80.9 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 115.665 -0.698 . . . . 0.0 111.123 -179.684 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.33 -39.84 85.86 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.995 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -66.68 -34.53 78.07 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.843 179.415 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -77.66 -5.38 50.24 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-O 121.206 0.527 . . . . 0.0 111.623 -177.806 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -87.83 44.38 1.19 Allowed 'General case' 0 C--N 1.319 -0.725 0 CA-C-N 115.751 -0.658 . . . . 0.0 110.78 -179.514 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.41 -65.61 0.94 Allowed 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.746 -179.057 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -128.73 22.61 5.85 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 115.804 -0.635 . . . . 0.0 109.859 178.741 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.977 0 CA-C-O 118.273 -0.87 . . . . 0.0 110.142 -176.161 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.529 0 N-CA-C 111.984 -0.446 . . . . 0.0 111.984 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -84.81 11.22 9.6 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-O 120.857 0.361 . . . . 0.0 111.587 -176.317 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -110.17 -1.87 17.19 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 120.705 0.288 . . . . 0.0 110.951 -178.696 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.466 ' OD1' ' HD2' ' A' ' 6' ' ' PRO . 38.1 t30 -75.56 139.16 41.96 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-O 121.003 0.43 . . . . 0.0 110.933 -178.142 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.408 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -80.31 -50.72 1.11 Allowed Pre-proline 0 C--N 1.321 -0.633 0 N-CA-C 112.997 0.739 . . . . 0.0 112.997 -176.633 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.466 ' HD2' ' OD1' ' A' ' 4' ' ' ASN . 38.2 Cg_endo -70.69 -2.35 10.7 Favored 'Trans proline' 0 C--N 1.352 0.715 0 C-N-CA 121.96 1.773 . . . . 0.0 112.271 -177.515 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -76.71 -16.6 59.46 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-O 121.286 0.565 . . . . 0.0 109.905 174.844 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 34.0 mtt-85 -103.05 0.73 32.43 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.276 -0.875 . . . . 0.0 110.634 -179.86 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.41 -38.66 91.79 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.703 -174.7 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.8 -53.51 57.0 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.894 179.393 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -64.64 -35.99 82.81 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.166 179.746 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.8 tptt -70.32 -8.06 47.48 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.92 -0.582 . . . . 0.0 111.332 -179.59 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.546 ' O ' ' HB2' ' A' ' 17' ' ' ALA . 2.4 m -112.86 -55.33 2.54 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 116.516 -0.311 . . . . 0.0 111.368 174.912 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.43 -66.35 0.6 Allowed 'General case' 0 C--N 1.328 -0.344 0 N-CA-C 111.928 0.344 . . . . 0.0 111.928 -174.034 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.47 -27.21 68.33 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.105 0.479 . . . . 0.0 110.82 -179.129 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -70.23 -45.08 67.25 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.667 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.546 ' HB2' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -31.31 72.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.547 178.262 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.434 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 15.3 mt -64.33 -39.97 94.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.533 177.286 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.77 -38.95 83.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.487 177.73 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.46 -41.83 72.29 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.588 178.319 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.45 -40.03 96.04 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.028 178.569 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.434 ' HD3' ' O ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.47 -31.87 67.64 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.448 178.619 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.38 -43.56 97.25 Favored 'General case' 0 CA--C 1.517 -0.289 0 N-CA-C 109.461 -0.57 . . . . 0.0 109.461 176.744 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 79.0 m -57.89 -47.79 81.74 Favored 'General case' 0 N--CA 1.439 -0.982 0 CA-C-N 115.263 -0.88 . . . . 0.0 111.231 174.902 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.13 89.34 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.045 178.545 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.99 -40.52 91.27 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.734 178.292 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -58.16 -51.41 69.85 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.699 177.757 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.03 -35.52 81.46 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.661 -0.699 . . . . 0.0 111.104 178.64 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -62.97 -29.1 70.55 Favored 'General case' 0 C--O 1.233 0.216 0 CA-C-O 120.955 0.407 . . . . 0.0 111.12 179.924 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -74.02 -37.04 64.48 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.783 177.592 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -82.78 -11.56 58.18 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-O 121.345 0.593 . . . . 0.0 111.484 -178.096 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -86.87 43.56 1.1 Allowed 'General case' 0 C--N 1.317 -0.808 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.671 -179.8 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.52 -13.72 19.35 Favored 'General case' 0 C--N 1.323 -0.568 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.328 178.508 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -162.52 95.91 0.93 Allowed 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.534 -0.757 . . . . 0.0 109.843 179.648 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.09 0 CA-C-O 118.374 -0.822 . . . . 0.0 110.603 -177.689 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.542 0 N-CA-C 111.965 -0.454 . . . . 0.0 111.965 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -84.08 65.61 8.82 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-O 121.27 0.557 . . . . 0.0 110.905 -178.798 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 39.3 ttm -89.45 -38.48 14.04 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.963 179.561 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -146.97 159.88 43.02 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.894 -178.292 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -70.88 -55.13 7.02 Favored Pre-proline 0 CA--C 1.536 0.433 0 CA-C-N 116.088 -0.505 . . . . 0.0 112.041 -178.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 38.2 Cg_endo -66.46 -26.76 47.32 Favored 'Trans proline' 0 C--N 1.358 1.048 0 C-N-CA 121.897 1.731 . . . . 0.0 111.662 -178.17 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.76 -17.3 64.49 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.509 -0.768 . . . . 0.0 110.98 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.46 ' O ' ' HA ' ' A' ' 12' ' ' LYS . 6.9 mtm180 -121.9 16.36 10.93 Favored 'General case' 0 C--N 1.318 -0.79 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.548 179.908 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -96.09 -46.89 6.3 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 120.627 0.251 . . . . 0.0 111.116 -179.329 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -71.08 -30.05 66.08 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-O 121.151 0.5 . . . . 0.0 110.913 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -105.81 12.69 30.53 Favored 'General case' 0 C--N 1.323 -0.566 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.409 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.637 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -23.44 -77.63 0.01 OUTLIER 'General case' 0 N--CA 1.474 0.772 0 O-C-N 124.778 1.299 . . . . 0.0 114.305 -173.302 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -60.9 -40.44 93.1 Favored 'General case' 0 C--O 1.235 0.299 0 N-CA-C 112.439 0.533 . . . . 0.0 112.439 -173.306 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.09 -53.45 37.95 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.259 -177.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.34 -28.87 68.33 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.601 -179.861 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.637 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.9 OUTLIER -65.65 -49.37 68.9 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.405 178.142 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.37 -47.01 68.53 Favored 'General case' 0 C--N 1.325 -0.479 0 CA-C-N 115.463 -0.79 . . . . 0.0 111.023 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.493 ' HA ' ' HB1' ' A' ' 21' ' ' ALA . 32.3 mt -68.17 -29.59 68.5 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.057 -0.52 . . . . 0.0 111.815 -176.135 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.23 -45.3 87.96 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.24 0.543 . . . . 0.0 110.068 174.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.97 -41.02 68.21 Favored 'General case' 0 N--CA 1.451 -0.409 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.658 177.813 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.493 ' HB1' ' HA ' ' A' ' 18' ' ' LEU . . . -61.6 -47.87 83.52 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.802 -178.076 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.2 mptp? -70.53 -37.98 74.15 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 120.764 0.316 . . . . 0.0 110.549 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.423 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -63.04 -49.82 73.09 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.395 178.645 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.2 m -62.47 -43.59 98.44 Favored 'General case' 0 N--CA 1.444 -0.751 0 CA-C-N 115.819 -0.628 . . . . 0.0 111.363 -177.529 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.77 -48.05 80.77 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 120.974 0.416 . . . . 0.0 110.86 178.615 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.55 -42.23 87.47 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.902 177.402 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.423 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 8.6 t0 -63.49 -43.61 96.73 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.682 -0.69 . . . . 0.0 111.574 -177.75 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.41 -36.39 78.04 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.155 179.616 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -80.55 -24.92 38.93 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 116.044 -0.525 . . . . 0.0 110.877 178.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.84 -32.2 52.02 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.611 -179.547 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -81.34 -4.24 55.09 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 121.318 0.58 . . . . 0.0 110.785 178.492 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.54 104.4 15.76 Favored 'General case' 0 C--N 1.317 -0.826 0 CA-C-N 115.355 -0.839 . . . . 0.0 110.103 178.473 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -100.46 -28.02 13.14 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 116.026 -0.534 . . . . 0.0 110.691 -179.592 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -134.61 23.62 3.68 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.656 -179.697 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.044 0 CA-C-O 118.823 -0.608 . . . . 0.0 110.086 179.806 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . 0.563 ' O ' ' HB2' ' A' ' 4' ' ' ASN . . . . . . . . 0 N--CA 1.479 1.559 0 N-CA-C 111.77 -0.532 . . . . 0.0 111.77 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.67 -9.9 58.98 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-O 121.219 0.533 . . . . 0.0 111.104 -179.448 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 7.4 ttm -94.66 12.91 26.05 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.358 177.003 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.563 ' HB2' ' O ' ' A' ' 1' ' ' GLY . 3.0 t-20 -73.16 150.69 41.96 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 115.768 -0.651 . . . . 0.0 111.264 -176.633 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.39 -47.39 93.84 Favored Pre-proline 0 C--N 1.325 -0.492 0 CA-C-N 115.633 -0.712 . . . . 0.0 112.064 177.255 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.45 ' O ' ' HB2' ' A' ' 9' ' ' ALA . 65.7 Cg_exo -54.31 -37.65 88.66 Favored 'Trans proline' 0 C--N 1.356 0.951 0 C-N-CA 122.201 1.934 . . . . 0.0 112.726 176.223 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -65.12 -34.7 79.03 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-O 121.664 0.745 . . . . 0.0 110.475 178.731 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.426 HH11 ' HD3' ' A' ' 8' ' ' ARG . 11.9 mtt-85 -70.26 -17.52 63.12 Favored 'General case' 0 C--N 1.32 -0.691 0 CA-C-N 114.871 -1.059 . . . . 0.0 111.035 -179.83 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.45 ' HB2' ' O ' ' A' ' 6' ' ' PRO . . . -72.4 -17.55 61.8 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.346 -0.388 . . . . 0.0 111.139 -178.559 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.09 -5.63 56.34 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 121.044 0.45 . . . . 0.0 110.67 177.704 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.72 -43.43 3.63 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.957 -0.565 . . . . 0.0 111.056 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.45 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.5 OUTLIER -61.59 -29.16 69.85 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.953 -0.567 . . . . 0.0 111.494 -178.722 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -64.98 -28.84 69.79 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 116.052 -0.522 . . . . 0.0 111.27 -177.929 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.9 -54.24 29.12 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 115.938 -0.574 . . . . 0.0 109.965 178.878 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.9 -29.11 68.12 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.371 177.689 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.45 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 2.2 t70 -63.8 -48.91 75.0 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.093 178.377 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.57 -35.89 79.9 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.352 -0.84 . . . . 0.0 110.874 179.149 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.509 ' HA ' HD21 ' A' ' 18' ' ' LEU . 31.5 mt -66.06 -42.02 90.02 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.711 179.289 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.21 -40.16 76.89 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 120.945 0.402 . . . . 0.0 110.617 177.278 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.5 -47.79 53.12 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.913 177.056 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.47 -40.23 90.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.257 -0.428 . . . . 0.0 111.542 -177.869 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -38.23 73.45 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 120.754 0.312 . . . . 0.0 110.85 -179.284 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.2 tttm -69.65 -39.33 77.16 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.293 -177.599 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 7.5 m -65.03 -45.33 85.91 Favored 'General case' 0 N--CA 1.438 -1.061 0 CA-C-N 115.771 -0.649 . . . . 0.0 111.42 175.584 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -37.74 83.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 121.164 0.507 . . . . 0.0 110.251 176.083 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.29 -41.93 84.58 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.629 177.704 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.2 t70 -58.98 -49.03 79.44 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.481 176.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.87 -32.27 73.89 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.123 -0.489 . . . . 0.0 111.244 178.327 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.4 -37.78 85.99 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.919 177.589 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.87 -37.52 81.91 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-O 121.175 0.512 . . . . 0.0 109.966 177.741 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -88.87 17.95 5.23 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.584 -0.735 . . . . 0.0 111.253 179.427 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -98.65 30.11 3.42 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-O 121.203 0.525 . . . . 0.0 111.601 -178.064 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -97.84 -39.93 8.77 Favored 'General case' 0 C--N 1.319 -0.717 0 N-CA-C 109.137 -0.69 . . . . 0.0 109.137 174.326 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -122.95 74.82 1.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.289 -0.869 . . . . 0.0 109.872 175.55 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.039 0 CA-C-O 118.53 -0.748 . . . . 0.0 110.505 -177.597 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.767 0 N-CA-C 111.861 -0.495 . . . . 0.0 111.861 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.432 ' HB3' ' HB2' ' A' ' 7' ' ' ALA . 0.7 OUTLIER -78.79 55.39 1.7 Allowed 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.162 0.506 . . . . 0.0 111.631 -177.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -93.67 -14.43 26.4 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-O 121.696 0.76 . . . . 0.0 109.69 176.942 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.486 ' OD1' ' HB1' ' A' ' 7' ' ' ALA . 6.8 p-10 -85.66 152.08 23.38 Favored 'General case' 0 C--N 1.321 -0.648 0 CA-C-N 115.014 -0.993 . . . . 0.0 110.873 -179.113 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.52 -51.75 79.61 Favored Pre-proline 0 CA--C 1.539 0.534 0 CA-C-N 115.555 -0.748 . . . . 0.0 112.922 -177.842 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 74.0 Cg_exo -52.42 -40.2 71.86 Favored 'Trans proline' 0 C--N 1.357 0.987 0 C-N-CA 122.583 2.189 . . . . 0.0 113.461 -179.42 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.486 ' HB1' ' OD1' ' A' ' 4' ' ' ASN . . . -71.47 -32.54 68.41 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-O 121.211 0.529 . . . . 0.0 110.98 -179.642 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -73.46 -38.19 65.53 Favored 'General case' 0 C--N 1.318 -0.769 0 CA-C-N 115.741 -0.663 . . . . 0.0 110.364 177.012 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.79 -25.05 67.75 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.876 178.299 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -66.9 -23.3 65.98 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.857 -0.611 . . . . 0.0 111.182 177.851 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -106.87 11.13 30.34 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.881 -178.917 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.461 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -54.16 -51.61 63.76 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.61 -177.222 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -67.35 -29.87 69.53 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-O 121.15 0.5 . . . . 0.0 111.532 -177.233 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.404 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -70.01 -49.04 55.4 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.861 179.334 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.95 -29.11 67.27 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.262 176.736 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.461 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 1.1 t0 -62.74 -43.57 98.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.871 -0.604 . . . . 0.0 109.956 177.265 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.74 -45.26 75.5 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.296 -0.866 . . . . 0.0 110.145 177.525 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.526 ' HB3' ' HE2' ' A' ' 22' ' ' LYS . 17.9 mt -60.17 -47.08 87.46 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.62 -178.38 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.26 -44.96 72.28 Favored 'General case' 0 C--O 1.233 0.223 0 CA-C-O 120.883 0.373 . . . . 0.0 111.016 179.2 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.81 -47.79 50.79 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-N 115.789 -0.641 . . . . 0.0 111.362 179.012 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.43 -41.27 93.63 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.191 -0.458 . . . . 0.0 111.696 -176.789 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.526 ' HE2' ' HB3' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -69.1 -41.0 78.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.037 0.446 . . . . 0.0 110.203 -179.661 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 tttp -63.35 -44.11 95.76 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.447 178.254 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -66.56 -38.99 88.28 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.85 -0.614 . . . . 0.0 111.17 -179.22 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.92 -48.58 78.34 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.75 0.309 . . . . 0.0 110.716 175.733 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.42 -38.42 89.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.971 -0.559 . . . . 0.0 111.213 178.34 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.0 t0 -59.8 -55.49 33.56 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.956 178.924 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.64 -38.65 81.93 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.42 -179.174 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.28 -36.38 74.35 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.062 -0.517 . . . . 0.0 111.285 -178.236 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -65.44 -37.43 86.89 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.338 -0.392 . . . . 0.0 111.114 -178.85 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -86.79 0.87 54.01 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.375 -178.769 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.46 44.79 1.0 Allowed 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.902 -178.327 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.57 -58.99 5.93 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.335 -178.746 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -112.79 46.65 1.18 Allowed 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.463 -179.216 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.085 0 CA-C-O 118.063 -0.97 . . . . 0.0 110.208 -177.506 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.814 0 N-CA-C 112.127 -0.389 . . . . 0.0 112.127 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -81.19 55.77 2.64 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-O 120.89 0.376 . . . . 0.0 111.642 -178.673 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 4.0 tmm? -64.42 -59.25 4.57 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.884 -179.623 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -103.81 157.03 17.36 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.585 -177.746 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -60.63 -54.53 53.81 Favored Pre-proline 0 CA--C 1.537 0.454 0 CA-C-N 116.135 -0.484 . . . . 0.0 112.143 -179.844 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 51.3 Cg_endo -69.1 -16.3 40.22 Favored 'Trans proline' 0 C--N 1.356 0.955 0 C-N-CA 121.834 1.69 . . . . 0.0 112.003 179.41 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.14 -14.16 62.19 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.809 179.208 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -82.43 -30.18 30.25 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.049 176.38 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -83.15 -30.71 27.62 Favored 'General case' 0 C--N 1.324 -0.503 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.196 178.844 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -69.84 -9.1 53.54 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.457 -0.792 . . . . 0.0 111.291 178.834 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -96.01 11.27 34.65 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 115.965 -0.561 . . . . 0.0 111.113 -178.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 tttm -48.25 -73.77 0.04 OUTLIER 'General case' 0 N--CA 1.466 0.332 0 O-C-N 123.57 0.543 . . . . 0.0 112.161 -176.542 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -57.34 -31.61 65.9 Favored 'General case' 0 C--N 1.327 -0.389 0 N-CA-C 112.359 0.503 . . . . 0.0 112.359 -178.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.421 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.6 -49.93 73.27 Favored 'General case' 0 C--N 1.326 -0.441 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.657 179.744 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.44 -26.34 51.44 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.822 178.743 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -64.77 -45.29 86.99 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.314 179.479 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.74 -34.03 76.93 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.504 -0.771 . . . . 0.0 110.604 178.506 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.421 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 24.8 mt -66.9 -43.68 82.76 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.689 179.162 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.89 -40.14 79.55 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.535 176.785 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.5 -47.58 63.38 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.594 177.35 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.16 89.27 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.285 -179.514 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -34.09 76.48 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.923 0.392 . . . . 0.0 110.366 -179.736 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.44 -42.9 91.91 Favored 'General case' 0 CA--C 1.516 -0.365 0 CA-C-N 115.912 -0.585 . . . . 0.0 109.616 177.775 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 5.4 m -61.76 -48.32 81.23 Favored 'General case' 0 N--CA 1.44 -0.926 0 CA-C-N 115.411 -0.813 . . . . 0.0 111.441 177.089 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -53.68 -40.16 65.71 Favored 'General case' 0 C--O 1.233 0.197 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.002 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.33 -38.87 55.35 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.841 179.744 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -60.95 -41.22 95.88 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.634 -0.712 . . . . 0.0 111.287 -179.867 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.51 -38.67 90.82 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.607 178.423 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.67 -28.74 65.01 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.674 178.644 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.5 -20.95 63.71 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.882 178.27 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -80.94 -7.76 59.59 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.429 0.633 . . . . 0.0 110.625 177.888 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -101.06 75.21 1.65 Allowed 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.213 -0.903 . . . . 0.0 110.151 177.244 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -89.13 -38.9 13.97 Favored 'General case' 0 C--N 1.321 -0.647 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.532 -179.351 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -114.55 28.32 8.82 Favored 'General case' 0 C--N 1.324 -0.537 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.471 -179.831 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.951 0 CA-C-O 117.967 -1.016 . . . . 0.0 109.909 -179.08 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.691 0 N-CA-C 111.816 -0.514 . . . . 0.0 111.816 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -79.76 73.73 6.49 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-O 121.146 0.498 . . . . 0.0 110.711 -179.315 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -151.16 39.03 0.66 Allowed 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.202 -179.782 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.803 ' HB2' ' HB1' ' A' ' 7' ' ' ALA . 4.3 m120 -67.44 125.67 26.88 Favored 'General case' 0 C--N 1.318 -0.765 0 CA-C-N 115.212 -0.904 . . . . 0.0 111.04 -176.552 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.439 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -63.91 -51.5 63.62 Favored Pre-proline 0 CA--C 1.539 0.522 0 CA-C-N 115.796 -0.638 . . . . 0.0 112.286 -179.144 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.439 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 37.8 Cg_endo -66.83 -21.31 50.96 Favored 'Trans proline' 0 C--N 1.356 0.96 0 C-N-CA 121.818 1.679 . . . . 0.0 112.006 -179.006 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.803 ' HB1' ' HB2' ' A' ' 4' ' ' ASN . . . -79.34 -35.87 40.34 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-O 121.415 0.626 . . . . 0.0 110.344 177.15 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.8 -29.68 62.3 Favored 'General case' 0 C--N 1.319 -0.748 0 CA-C-N 115.359 -0.837 . . . . 0.0 110.495 177.516 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -63.11 -22.02 66.58 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.981 -0.554 . . . . 0.0 111.085 178.276 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.77 -22.69 66.6 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.052 -0.522 . . . . 0.0 111.192 179.896 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -103.55 6.84 37.6 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-O 121.17 0.509 . . . . 0.0 110.789 179.315 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.499 ' HZ3' ' CG ' ' A' ' 16' ' ' ASP . 1.3 tttm -99.94 -44.64 5.97 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.751 -179.279 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -35.54 -58.89 0.58 Allowed 'General case' 0 N--CA 1.47 0.536 0 N-CA-C 114.797 1.406 . . . . 0.0 114.797 -174.514 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.76 -45.66 81.7 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.962 0.411 . . . . 0.0 111.457 -173.55 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.07 -24.01 62.24 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.778 179.76 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.499 ' CG ' ' HZ3' ' A' ' 12' ' ' LYS . 1.3 t0 -74.67 -38.9 62.3 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.321 -177.523 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -57.71 -44.21 85.78 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.046 175.852 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 85.8 mt -67.75 -40.78 84.08 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.66 -0.7 . . . . 0.0 110.708 178.598 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.79 -47.21 86.6 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.289 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.64 -42.83 77.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.854 179.887 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.52 -58.06 10.23 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.873 177.09 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -52.66 -39.71 62.12 Favored 'General case' 0 N--CA 1.465 0.3 0 N-CA-C 112.045 0.387 . . . . 0.0 112.045 177.47 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.63 -46.76 86.74 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.282 0.563 . . . . 0.0 110.007 179.283 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 17.4 m -64.08 -43.64 94.81 Favored 'General case' 0 N--CA 1.439 -0.986 0 CA-C-N 115.277 -0.874 . . . . 0.0 110.932 178.122 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -48.64 80.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.913 -0.585 . . . . 0.0 111.057 178.451 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.31 -36.67 83.53 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.566 178.833 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.2 t70 -61.95 -51.56 67.59 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.554 -0.748 . . . . 0.0 110.984 178.489 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.99 -40.67 94.37 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.88 -179.024 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.85 -36.44 83.93 Favored 'General case' 0 N--CA 1.453 -0.312 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.038 178.529 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.34 -35.77 54.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.394 -178.367 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -74.76 -5.73 44.99 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-O 121.231 0.539 . . . . 0.0 111.586 -177.363 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -84.94 63.34 8.03 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.543 179.69 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.05 133.79 37.15 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.688 -0.687 . . . . 0.0 110.588 -179.033 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 57.3 36.29 27.1 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.551 0.691 . . . . 0.0 110.794 -176.705 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.974 0 CA-C-N 115.686 -0.688 . . . . 0.0 109.685 -179.386 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.478 1.473 0 N-CA-C 111.817 -0.513 . . . . 0.0 111.817 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -23.0 65.11 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-O 121.02 0.438 . . . . 0.0 111.109 -178.547 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.7 tmm? -93.92 -5.44 47.83 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.913 -179.624 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 5.4 m120 -78.61 145.67 34.58 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-O 121.356 0.598 . . . . 0.0 111.595 -173.499 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.452 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -74.9 -53.61 2.96 Favored Pre-proline 0 C--N 1.321 -0.654 0 CA-C-N 115.439 -0.801 . . . . 0.0 111.743 177.789 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.452 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 38.1 Cg_endo -67.91 -11.96 33.76 Favored 'Trans proline' 0 C--N 1.355 0.912 0 C-N-CA 122.4 2.066 . . . . 0.0 112.96 -175.275 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.82 -29.07 68.9 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.41 0.624 . . . . 0.0 110.402 178.246 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -92.4 -11.48 34.76 Favored 'General case' 0 C--N 1.321 -0.668 0 CA-C-N 115.377 -0.828 . . . . 0.0 110.395 179.843 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.99 -14.27 61.0 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.95 -178.065 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -68.33 -24.44 64.82 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.95 178.267 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.25 -22.25 48.64 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.513 178.327 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.15 -41.75 76.88 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.143 179.661 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -56.9 -29.89 63.42 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.719 -0.673 . . . . 0.0 112.303 -178.59 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.27 -58.79 6.44 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 121.067 0.46 . . . . 0.0 110.293 178.124 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.36 -30.89 71.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.87 -0.605 . . . . 0.0 111.065 176.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.01 -34.84 78.61 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.535 179.908 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.9 -34.61 78.34 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.197 176.63 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.408 HD21 ' HA ' ' A' ' 18' ' ' LEU . 14.7 mt -69.63 -45.56 68.19 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.016 -0.538 . . . . 0.0 109.965 177.672 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.23 -43.56 74.66 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.472 175.81 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.47 -46.3 83.66 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.875 177.372 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.49 -41.63 97.57 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.457 -179.249 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.0 mptp? -68.47 -36.15 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 121.047 0.451 . . . . 0.0 110.251 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.3 ttmt -67.61 -42.98 81.54 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.268 176.836 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 6.5 m -61.29 -41.43 96.95 Favored 'General case' 0 N--CA 1.441 -0.913 0 CA-C-N 115.602 -0.726 . . . . 0.0 111.073 178.498 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.07 -44.06 97.95 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.843 175.742 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.91 -40.34 96.26 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.579 176.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -57.38 -50.04 74.25 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.413 177.003 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.94 -34.82 79.33 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.939 -0.573 . . . . 0.0 111.209 179.602 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.11 -39.46 86.67 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.816 179.112 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -76.02 -19.36 58.72 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.258 -0.428 . . . . 0.0 111.13 179.417 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -73.59 -16.85 61.23 Favored 'General case' 0 CA--C 1.518 -0.282 0 CA-C-O 121.465 0.65 . . . . 0.0 110.694 177.013 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.77 42.05 1.14 Allowed 'General case' 0 C--N 1.314 -0.935 0 CA-C-N 114.98 -1.009 . . . . 0.0 110.322 179.167 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.81 -48.68 68.2 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.239 179.649 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -110.97 64.01 0.61 Allowed 'General case' 0 C--N 1.322 -0.617 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.035 177.11 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.973 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.205 179.884 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.48 1.598 0 N-CA-C 111.836 -0.506 . . . . 0.0 111.836 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.704 ' HA ' ' HB3' ' A' ' 7' ' ' ALA . 0.8 OUTLIER -75.12 73.97 2.27 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-O 121.131 0.491 . . . . 0.0 111.431 -178.581 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.5 ttm -126.92 -47.9 1.5 Allowed 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.649 179.101 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.415 ' HB2' ' HD2' ' A' ' 6' ' ' PRO . 0.9 OUTLIER -76.06 171.09 15.05 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.421 -0.354 . . . . 0.0 110.969 -178.624 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.74 -52.5 68.44 Favored Pre-proline 0 CA--C 1.533 0.326 0 N-CA-C 112.337 0.495 . . . . 0.0 112.337 -177.744 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.419 ' HA ' ' HB1' ' A' ' 9' ' ' ALA . 84.0 Cg_exo -51.13 -33.77 45.12 Favored 'Trans proline' 0 C--N 1.36 1.162 0 C-N-CA 122.469 2.113 . . . . 0.0 112.67 177.049 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.704 ' HB3' ' HA ' ' A' ' 2' ' ' SER . . . -66.01 -15.64 63.2 Favored 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 115.879 -0.6 . . . . 0.0 112.044 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.402 HH11 ' HD3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -126.12 19.06 7.69 Favored 'General case' 0 C--N 1.322 -0.589 0 CA-C-O 120.954 0.407 . . . . 0.0 110.409 177.408 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.419 ' HB1' ' HA ' ' A' ' 6' ' ' PRO . . . -88.81 18.81 4.45 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.634 -174.483 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.6 -68.45 0.35 Allowed 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.799 0.333 . . . . 0.0 111.077 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -110.07 -17.4 13.58 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 116.509 -0.314 . . . . 0.0 111.541 -177.132 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.42 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -56.38 -59.48 4.9 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.316 -178.299 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -56.98 -33.99 67.65 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.208 -0.451 . . . . 0.0 112.036 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.54 -51.33 57.79 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.517 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.468 ' HA ' HD13 ' A' ' 18' ' ' LEU . . . -67.91 -30.55 69.91 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-O 121.171 0.51 . . . . 0.0 110.864 177.524 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.42 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.5 OUTLIER -69.55 -24.16 63.68 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.399 -179.892 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.18 -41.74 69.93 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.657 177.762 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.468 HD13 ' HA ' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -69.72 -35.02 74.68 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 109.862 178.704 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.15 -46.63 72.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.388 173.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.19 -42.56 83.96 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.944 177.182 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.98 -41.37 96.28 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.341 179.089 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.425 ' HA ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -71.37 -39.54 71.19 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.056 0.455 . . . . 0.0 110.173 179.88 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.6 ttpt -60.29 -42.71 96.06 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.462 -0.79 . . . . 0.0 109.646 177.838 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 92.7 m -64.86 -46.49 81.63 Favored 'General case' 0 N--CA 1.434 -1.227 0 CA-C-N 115.014 -0.994 . . . . 0.0 111.643 178.22 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.11 -47.82 71.39 Favored 'General case' 0 C--O 1.237 0.41 0 CA-C-O 121.104 0.478 . . . . 0.0 110.775 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.19 -41.72 89.82 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.434 -0.803 . . . . 0.0 110.831 178.479 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.3 t70 -61.22 -49.39 77.32 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.71 -0.677 . . . . 0.0 111.335 -179.265 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . 0.443 ' O ' ' HB2' ' A' ' 32' ' ' ALA . . . -61.44 -36.52 80.6 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.23 -176.138 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.88 -38.68 66.9 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.999 -179.591 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.05 -37.77 54.07 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.325 -177.354 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -90.57 17.85 6.99 Favored 'General case' 0 C--N 1.322 -0.629 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.182 -178.428 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.443 ' HB2' ' O ' ' A' ' 28' ' ' ALA . . . -96.06 61.19 2.09 Favored 'General case' 0 C--N 1.324 -0.511 0 CA-C-O 120.93 0.395 . . . . 0.0 110.374 177.433 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.1 -62.01 1.99 Allowed 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 120.99 0.424 . . . . 0.0 110.369 177.795 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -132.86 59.24 1.74 Allowed 'General case' 0 C--N 1.322 -0.612 0 CA-C-N 115.564 -0.743 . . . . 0.0 109.863 176.015 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.97 0 CA-C-O 118.319 -0.848 . . . . 0.0 110.495 -178.195 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.707 0 N-CA-C 111.799 -0.52 . . . . 0.0 111.799 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.71 54.96 2.24 Favored 'General case' 0 C--N 1.327 -0.395 0 CA-C-O 121.224 0.535 . . . . 0.0 111.468 -179.139 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -140.73 65.65 1.4 Allowed 'General case' 0 C--N 1.323 -0.557 0 CA-C-O 121.06 0.457 . . . . 0.0 110.038 178.895 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.41 ' HB2' ' HB2' ' A' ' 7' ' ' ALA . 0.0 OUTLIER -91.73 109.02 20.33 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.225 179.881 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.496 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -58.56 -50.67 86.75 Favored Pre-proline 0 CA--C 1.539 0.522 0 CA-C-N 115.859 -0.61 . . . . 0.0 112.605 -179.149 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.496 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 31.1 Cg_endo -63.58 -25.93 69.59 Favored 'Trans proline' 0 C--N 1.356 0.968 0 C-N-CA 122.166 1.91 . . . . 0.0 112.263 -176.573 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.41 ' HB2' ' HB2' ' A' ' 4' ' ' ASN . . . -74.33 -21.01 59.9 Favored 'General case' 0 C--N 1.325 -0.493 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.983 -178.868 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.67 3.67 47.8 Favored 'General case' 0 C--N 1.321 -0.653 0 CA-C-N 115.789 -0.641 . . . . 0.0 111.371 -179.604 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -81.97 -28.77 32.49 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-O 121.025 0.44 . . . . 0.0 110.9 179.758 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -71.98 -12.32 61.18 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.993 -0.549 . . . . 0.0 110.884 -178.888 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.41 -26.97 67.08 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.955 -0.566 . . . . 0.0 111.08 178.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.526 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -63.51 -48.34 77.99 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.573 178.513 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -74.87 -30.57 61.37 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 116.029 -0.532 . . . . 0.0 111.197 179.785 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.458 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.75 -53.91 34.27 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.301 176.349 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.55 -23.65 66.24 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.156 0.503 . . . . 0.0 110.273 177.07 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.526 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 26.4 t70 -63.24 -56.78 13.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.288 -0.869 . . . . 0.0 110.036 175.166 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.2 -38.48 91.22 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-N 115.014 -0.994 . . . . 0.0 110.857 -179.007 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.458 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 29.0 mt -63.73 -45.75 88.49 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.266 -179.202 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.37 -45.65 76.51 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 120.863 0.363 . . . . 0.0 110.816 -179.547 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.9 -50.67 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 115.835 -0.62 . . . . 0.0 111.195 179.662 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.74 -43.81 97.46 Favored 'General case' 0 N--CA 1.463 0.209 0 CA-C-N 116.204 -0.453 . . . . 0.0 112.027 -175.058 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.413 ' HE3' HD21 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -70.41 -29.6 66.26 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-O 120.856 0.36 . . . . 0.0 110.592 -177.893 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.1 tptp -68.35 -51.53 43.42 Favored 'General case' 0 CA--C 1.512 -0.498 0 CA-C-N 115.688 -0.687 . . . . 0.0 109.805 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.6 m -59.2 -46.05 89.46 Favored 'General case' 0 N--CA 1.439 -0.999 0 CA-C-N 115.615 -0.721 . . . . 0.0 112.26 178.378 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.07 -39.04 65.92 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.239 0.542 . . . . 0.0 110.762 176.834 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -77.21 -37.47 53.34 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.522 -0.763 . . . . 0.0 110.514 178.884 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -58.44 -43.29 88.73 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.314 -0.857 . . . . 0.0 111.319 179.635 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.78 -33.99 73.81 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.445 -179.644 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -80.83 -34.41 33.93 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-O 120.958 0.408 . . . . 0.0 110.89 178.632 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.69 -38.9 64.72 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.001 -0.545 . . . . 0.0 111.992 -176.305 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -82.23 -0.08 43.62 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.975 0.417 . . . . 0.0 111.934 -176.776 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.633 ' HB2' ' HB1' ' A' ' 35' ' ' ALA . . . -91.51 114.1 26.55 Favored 'General case' 0 C--N 1.317 -0.828 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.844 -178.108 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.79 125.78 34.17 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.49 179.412 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 63.97 31.38 13.75 Favored 'General case' 0 N--CA 1.464 0.255 0 O-C-N 123.63 0.581 . . . . 0.0 111.095 -179.704 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.633 ' HB1' ' HB2' ' A' ' 32' ' ' ALA . . . . . . . . 0 C--O 1.25 1.111 0 CA-C-O 118.247 -0.882 . . . . 0.0 110.28 -179.713 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.478 1.47 0 N-CA-C 111.854 -0.498 . . . . 0.0 111.854 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.1 m -156.98 163.36 39.2 Favored 'General case' 0 C--N 1.323 -0.569 0 N-CA-C 109.992 -0.373 . . . . 0.0 109.992 -179.793 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -71.11 -24.36 62.28 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-O 120.907 0.384 . . . . 0.0 111.16 -179.727 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 38.1 t30 -70.0 144.56 52.24 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.279 -176.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.4 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -61.07 -54.71 51.33 Favored Pre-proline 0 C--N 1.326 -0.443 0 N-CA-C 112.979 0.733 . . . . 0.0 112.979 -175.879 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.509 ' HA ' ' HB3' ' A' ' 9' ' ' ALA . 28.5 Cg_endo -66.07 -17.23 54.73 Favored 'Trans proline' 0 C--N 1.352 0.731 0 C-N-CA 122.109 1.873 . . . . 0.0 112.637 -176.045 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -72.84 -26.8 61.61 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-O 121.65 0.738 . . . . 0.0 110.307 176.655 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.7 mtp180 -90.97 -41.01 11.35 Favored 'General case' 0 C--N 1.318 -0.779 0 CA-C-N 114.907 -1.042 . . . . 0.0 109.458 176.342 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.509 ' HB3' ' HA ' ' A' ' 6' ' ' PRO . . . -65.86 -12.06 51.53 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.257 -0.883 . . . . 0.0 110.888 179.411 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.43 -26.96 67.12 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.735 174.865 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -81.61 -30.25 32.96 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 121.153 0.502 . . . . 0.0 110.366 176.655 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.69 -41.46 79.13 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.997 -179.096 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -44.27 -33.52 1.62 Allowed 'General case' 0 N--CA 1.467 0.39 0 N-CA-C 113.291 0.848 . . . . 0.0 113.291 -178.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.74 -63.61 1.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 CA-C-O 120.935 0.397 . . . . 0.0 110.576 179.733 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.39 -26.24 64.55 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-N 115.982 -0.554 . . . . 0.0 111.264 179.31 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -68.68 -48.67 63.34 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.169 0.509 . . . . 0.0 110.622 -178.41 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.89 -40.72 96.38 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.411 -0.813 . . . . 0.0 110.311 178.068 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 47.4 mt -64.98 -41.47 95.41 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.989 178.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.8 -43.9 77.3 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.363 -0.38 . . . . 0.0 110.915 177.786 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.51 -46.06 64.42 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.895 178.741 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -59.86 -39.05 83.89 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.164 179.714 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.413 ' HD3' ' HA ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -74.84 -34.01 62.24 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.376 -0.374 . . . . 0.0 110.713 179.085 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.05 -48.01 75.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.332 177.78 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.3 m -64.6 -41.79 95.98 Favored 'General case' 0 N--CA 1.443 -0.814 0 CA-C-N 115.702 -0.681 . . . . 0.0 111.026 179.579 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.03 -44.83 96.82 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.03 0.443 . . . . 0.0 110.559 177.051 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.34 -43.18 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.805 176.118 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.41 -54.88 42.0 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.864 -179.596 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -61.62 -38.1 86.4 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.476 -0.784 . . . . 0.0 111.365 -178.165 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.54 -38.79 67.91 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.538 -0.301 . . . . 0.0 111.5 -178.039 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.74 -30.36 67.94 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-O 120.79 0.328 . . . . 0.0 110.929 -178.366 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -101.2 18.04 20.93 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.989 179.626 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -92.52 87.87 6.12 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-O 120.931 0.396 . . . . 0.0 111.656 -176.423 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.88 -35.68 17.6 Favored 'General case' 0 C--N 1.322 -0.607 0 N-CA-C 109.022 -0.732 . . . . 0.0 109.022 172.584 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -158.86 69.72 0.48 Allowed 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.275 -0.875 . . . . 0.0 109.863 176.173 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.022 0 CA-C-O 118.492 -0.766 . . . . 0.0 110.397 -177.172 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.484 1.841 0 N-CA-C 111.757 -0.537 . . . . 0.0 111.757 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.4 m -91.25 90.25 7.67 Favored 'General case' 0 C--N 1.324 -0.528 0 CA-C-O 120.93 0.395 . . . . 0.0 111.166 -179.09 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 35.2 ttp -100.83 -9.17 21.92 Favored 'General case' 0 C--N 1.321 -0.667 0 N-CA-C 109.108 -0.701 . . . . 0.0 109.108 173.042 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -67.82 127.81 34.18 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.098 -0.955 . . . . 0.0 110.561 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.501 ' HB2' ' HD3' ' A' ' 6' ' ' PRO . . . -60.72 -50.22 86.18 Favored Pre-proline 0 C--N 1.32 -0.684 0 CA-C-N 115.675 -0.693 . . . . 0.0 112.752 -178.873 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.501 ' HD3' ' HB2' ' A' ' 5' ' ' ALA . 8.3 Cg_exo -65.99 -15.81 50.13 Favored 'Trans proline' 0 C--N 1.357 0.979 0 C-N-CA 121.907 1.738 . . . . 0.0 112.54 -178.129 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -78.44 -10.73 59.82 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.309 0.576 . . . . 0.0 110.847 179.011 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.404 HH11 ' HD3' ' A' ' 8' ' ' ARG . 2.8 mtt-85 -103.1 0.79 32.41 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.702 -0.681 . . . . 0.0 110.792 179.748 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -70.66 -33.4 70.9 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 116.048 -0.524 . . . . 0.0 111.229 -176.747 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.4 -27.64 68.67 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.61 179.353 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -61.67 -36.54 81.13 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.371 -0.377 . . . . 0.0 111.05 -178.889 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.47 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -69.15 -44.92 71.33 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.634 -179.64 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -69.62 -26.11 64.28 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.752 -0.658 . . . . 0.0 111.105 179.907 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -63.76 -60.11 3.71 Favored 'General case' 0 C--N 1.329 -0.295 0 N-CA-C 110.083 -0.34 . . . . 0.0 110.083 175.546 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.94 -27.97 69.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.454 177.924 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.47 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 6.4 t70 -62.2 -58.01 9.35 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.505 -0.77 . . . . 0.0 110.452 177.161 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -60.37 -33.46 72.48 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.254 178.22 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.449 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 84.5 mt -65.07 -35.78 82.25 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.378 -0.374 . . . . 0.0 110.818 179.127 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.11 -42.81 99.2 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.806 177.066 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.91 -39.05 76.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.408 177.721 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.9 -60.35 3.84 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.666 176.788 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -50.49 -37.26 37.76 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.066 -0.516 . . . . 0.0 112.305 176.652 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.565 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -62.92 -55.08 29.11 Favored 'General case' 0 C--N 1.328 -0.343 0 N-CA-C 110.139 -0.319 . . . . 0.0 110.139 179.706 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -61.99 -42.19 98.87 Favored 'General case' 0 N--CA 1.443 -0.794 0 CA-C-N 115.64 -0.709 . . . . 0.0 111.004 179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.78 -52.57 64.9 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.994 -179.401 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.33 -37.08 86.0 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.689 179.237 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.565 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 2.2 t0 -63.69 -47.16 82.31 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.767 -178.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.17 -42.77 99.46 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.909 179.257 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.55 -34.1 77.15 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.336 -0.393 . . . . 0.0 111.277 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.6 -14.25 59.69 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.281 -179.235 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -78.53 -4.96 51.25 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.017 0.437 . . . . 0.0 111.424 -178.858 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -93.43 30.34 1.74 Allowed 'General case' 0 C--N 1.321 -0.639 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.724 -178.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.38 156.25 20.27 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.48 -0.782 . . . . 0.0 110.316 179.465 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 60.72 30.11 19.47 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.963 -177.109 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.037 0 CA-C-O 117.851 -1.071 . . . . 0.0 109.561 178.939 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.715 0 N-CA-C 111.514 -0.634 . . . . 0.0 111.514 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -83.41 -16.4 46.02 Favored 'General case' 0 C--N 1.325 -0.478 0 CA-C-O 120.72 0.295 . . . . 0.0 111.706 -175.235 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.35 41.29 1.11 Allowed 'General case' 0 C--O 1.237 0.397 0 CA-C-O 121.044 0.449 . . . . 0.0 111.485 -175.361 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 6.8 t30 -131.58 150.12 52.26 Favored 'General case' 0 N--CA 1.448 -0.554 0 CA-C-N 116.494 -0.321 . . . . 0.0 110.497 177.584 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -59.6 -51.58 80.11 Favored Pre-proline 0 C--N 1.325 -0.462 0 N-CA-C 112.824 0.676 . . . . 0.0 112.824 -175.717 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 72.0 Cg_exo -53.54 -36.95 82.19 Favored 'Trans proline' 0 C--N 1.357 1.026 0 C-N-CA 122.14 1.893 . . . . 0.0 112.926 -179.797 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -63.91 -38.3 90.57 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-O 121.177 0.513 . . . . 0.0 110.967 -179.541 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.87 -34.23 73.3 Favored 'General case' 0 C--N 1.318 -0.779 0 CA-C-N 115.392 -0.822 . . . . 0.0 110.477 -179.342 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.06 -46.7 22.77 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.589 -0.732 . . . . 0.0 111.15 -179.637 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.09 -35.09 80.05 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.262 -0.426 . . . . 0.0 111.564 -176.589 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.06 -6.62 59.56 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 120.92 0.391 . . . . 0.0 111.08 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.77 -65.62 0.99 Allowed 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.873 -178.636 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -47.82 -40.63 21.68 Favored 'General case' 0 N--CA 1.466 0.326 0 N-CA-C 112.722 0.638 . . . . 0.0 112.722 -176.488 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.08 -58.69 7.54 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.938 0.399 . . . . 0.0 110.981 -179.287 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.89 -25.79 63.87 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.87 -0.604 . . . . 0.0 111.794 179.293 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -68.44 -41.29 80.48 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-O 121.264 0.554 . . . . 0.0 110.488 -177.328 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.7 -37.29 87.07 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.489 -0.778 . . . . 0.0 110.43 177.229 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -69.4 -49.39 55.77 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.699 -0.682 . . . . 0.0 111.012 -178.298 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.79 -41.88 64.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.981 -0.554 . . . . 0.0 111.177 179.317 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -72.37 -47.09 52.14 Favored 'General case' 0 C--N 1.324 -0.503 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.089 178.567 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.96 -36.48 81.57 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.819 0.342 . . . . 0.0 111.728 -177.772 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.03 -40.88 68.12 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-O 120.893 0.378 . . . . 0.0 110.55 178.325 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.425 ' HA ' ' HE2' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -64.58 -40.27 95.25 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.139 179.17 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 13.1 m -60.11 -42.18 94.17 Favored 'General case' 0 N--CA 1.44 -0.969 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.065 176.617 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.52 -45.69 82.54 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.619 178.219 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.24 -40.43 93.99 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.473 176.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 11.5 t70 -54.82 -49.59 70.64 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.381 176.756 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -61.73 -37.61 84.85 Favored 'General case' 0 C--N 1.323 -0.585 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.121 -179.451 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.8 -39.58 66.56 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.01 -178.814 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -74.99 -14.37 60.61 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.964 -179.343 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -92.26 4.99 52.15 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 120.993 0.425 . . . . 0.0 110.719 178.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.48 41.46 1.17 Allowed 'General case' 0 C--N 1.32 -0.692 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.638 179.434 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.42 -46.33 20.09 Favored 'General case' 0 C--N 1.325 -0.495 0 CA-C-N 116.025 -0.534 . . . . 0.0 110.138 -179.717 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -137.27 21.91 2.98 Favored 'General case' 0 C--N 1.324 -0.502 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.275 176.936 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.085 0 CA-C-N 115.485 -0.779 . . . . 0.0 109.915 -178.796 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.657 0 N-CA-C 112.053 -0.419 . . . . 0.0 112.053 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -80.15 56.99 2.58 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-O 121.238 0.542 . . . . 0.0 110.795 179.299 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' MET . . . . . 0.495 ' HE3' ' HB3' ' A' ' 3' ' ' MET . 0.0 OUTLIER -94.5 1.22 55.73 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.828 -176.78 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.437 ' HB3' ' HD2' ' A' ' 6' ' ' PRO . 5.6 m120 -76.05 163.96 26.61 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.823 -0.626 . . . . 0.0 111.105 -176.459 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.442 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -57.81 -52.71 72.4 Favored Pre-proline 0 CA--C 1.538 0.484 0 N-CA-C 112.956 0.724 . . . . 0.0 112.956 -176.591 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.442 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 33.5 Cg_endo -66.79 -17.73 52.37 Favored 'Trans proline' 0 C--N 1.349 0.573 0 C-N-CA 122.022 1.815 . . . . 0.0 112.182 -177.63 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -78.7 -19.6 52.06 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.396 0.617 . . . . 0.0 110.493 178.768 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 72.5 mtt-85 -90.52 -25.25 20.35 Favored 'General case' 0 C--N 1.32 -0.71 0 CA-C-N 115.444 -0.798 . . . . 0.0 109.718 176.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.48 -19.93 65.4 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.648 -0.706 . . . . 0.0 110.663 178.215 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -69.26 -15.74 63.43 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.121 178.539 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -101.78 -3.62 27.76 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.431 -0.35 . . . . 0.0 111.032 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.72 -40.19 65.86 Favored 'General case' 0 C--O 1.234 0.237 0 CA-C-N 116.152 -0.476 . . . . 0.0 111.537 -177.455 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -49.53 -32.77 13.11 Favored 'General case' 0 C--O 1.234 0.266 0 N-CA-C 113.233 0.827 . . . . 0.0 113.233 -178.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.456 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -61.25 -61.51 2.5 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-O 120.812 0.339 . . . . 0.0 110.897 -177.307 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.79 -21.44 64.33 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.337 -0.392 . . . . 0.0 111.022 179.522 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -45.34 64.47 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.106 -0.497 . . . . 0.0 109.958 -177.788 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.22 -38.27 84.98 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.688 -0.687 . . . . 0.0 110.52 176.849 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.456 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 14.8 mt -63.99 -38.74 92.17 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.591 178.933 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -51.35 -52.61 44.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.116 176.166 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.42 -39.86 92.64 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.154 179.584 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.68 -39.78 95.18 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.919 0.39 . . . . 0.0 111.299 -179.485 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 mptp? -74.12 -39.46 63.34 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 120.962 0.411 . . . . 0.0 110.234 178.931 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -45.9 90.62 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.751 177.111 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -35.92 82.14 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.988 178.443 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -47.12 86.41 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.047 0.451 . . . . 0.0 110.252 175.787 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.74 -35.91 82.06 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 115.747 -0.66 . . . . 0.0 111.125 176.48 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -57.18 -41.74 79.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.038 178.849 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -56.52 -47.95 78.25 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.861 175.752 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.06 -26.67 64.13 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-O 121.139 0.495 . . . . 0.0 111.134 179.487 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.82 -22.16 65.18 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.955 178.273 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -81.73 -2.83 52.0 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.208 0.527 . . . . 0.0 111.267 -179.534 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -96.79 72.64 2.61 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.2 -179.89 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.73 -46.53 81.85 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.113 0.483 . . . . 0.0 111.299 -178.312 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -135.39 45.04 2.51 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.867 -0.606 . . . . 0.0 109.92 177.18 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.07 0 CA-C-O 118.176 -0.916 . . . . 0.0 110.125 -177.297 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.484 1.86 0 N-CA-C 112.322 -0.311 . . . . 0.0 112.322 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.13 90.22 6.3 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-O 120.988 0.423 . . . . 0.0 110.924 -177.702 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -124.47 14.05 8.83 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.069 178.683 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -82.6 155.81 24.24 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.434 -0.803 . . . . 0.0 111.254 -176.623 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.477 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -59.91 -51.03 83.57 Favored Pre-proline 0 C--N 1.326 -0.456 0 CA-C-N 115.767 -0.651 . . . . 0.0 112.02 177.211 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.477 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 32.8 Cg_endo -64.78 -23.32 62.87 Favored 'Trans proline' 0 C--N 1.355 0.901 0 C-N-CA 121.76 1.64 . . . . 0.0 111.299 178.58 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.63 -40.41 80.34 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.392 176.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.7 mtm180 -69.8 -44.77 69.36 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 115.174 -0.921 . . . . 0.0 110.21 177.425 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.6 -44.05 93.52 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.579 -0.737 . . . . 0.0 111.024 179.758 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.615 ' O ' ' HB1' ' A' ' 14' ' ' ALA . . . -64.82 -52.03 58.97 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.908 178.554 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -55.72 -38.61 69.99 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 116.208 -0.451 . . . . 0.0 112.117 -175.397 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.436 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 4.4 tmtt? -75.02 -62.18 1.64 Allowed 'General case' 0 C--N 1.326 -0.423 0 CA-C-O 120.608 0.242 . . . . 0.0 111.195 -179.815 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -67.99 -27.78 66.86 Favored 'General case' 0 C--N 1.327 -0.384 0 N-CA-C 113.287 0.847 . . . . 0.0 113.287 -171.733 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.615 ' HB1' ' O ' ' A' ' 10' ' ' ALA . . . -64.67 -50.38 67.28 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.983 0.42 . . . . 0.0 109.897 179.841 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.35 -29.03 63.42 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.411 177.329 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.436 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 2.3 t0 -65.45 -44.44 87.22 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.369 179.692 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.67 -35.77 75.43 Favored 'General case' 0 N--CA 1.451 -0.41 0 CA-C-N 115.715 -0.675 . . . . 0.0 109.98 178.531 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.469 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 31.0 mt -61.76 -46.72 88.36 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.453 178.295 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.49 -53.02 51.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.734 -0.666 . . . . 0.0 111.073 178.914 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.06 -48.49 62.63 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.757 -177.555 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.36 -47.38 84.43 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.401 -0.363 . . . . 0.0 111.948 -175.644 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.82 -37.61 73.22 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 120.722 0.296 . . . . 0.0 110.476 -177.339 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 tttt -61.86 -50.8 70.77 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.576 177.063 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -59.27 -38.83 81.11 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.18 -178.681 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.27 -48.55 81.26 Favored 'General case' 0 C--O 1.233 0.232 0 CA-C-O 121.14 0.495 . . . . 0.0 110.941 177.463 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.21 -41.06 81.89 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.848 177.804 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -61.67 -51.63 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.749 -0.66 . . . . 0.0 111.852 -178.107 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.69 -28.43 69.94 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 121.099 0.476 . . . . 0.0 111.015 -178.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -79.0 -31.75 44.91 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.691 177.34 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -74.51 -36.95 63.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 121.144 0.497 . . . . 0.0 110.252 -179.848 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -86.84 14.09 7.8 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.549 -0.751 . . . . 0.0 110.833 178.318 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.12 30.2 3.9 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.329 0.585 . . . . 0.0 110.948 179.841 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -88.87 -58.26 2.61 Favored 'General case' 0 C--N 1.32 -0.676 0 CA-C-N 115.723 -0.671 . . . . 0.0 109.198 176.887 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -86.8 66.29 9.38 Favored 'General case' 0 C--N 1.324 -0.518 0 CA-C-N 115.491 -0.777 . . . . 0.0 109.62 174.67 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.048 0 CA-C-N 115.472 -0.785 . . . . 0.0 111.016 -177.016 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.74 0 N-CA-C 111.987 -0.445 . . . . 0.0 111.987 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -76.92 89.7 3.51 Favored 'General case' 0 C--N 1.324 -0.5 0 CA-C-O 120.861 0.362 . . . . 0.0 110.411 178.683 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.3 ttm -95.59 -20.88 18.62 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-N 116.413 -0.358 . . . . 0.0 111.247 -176.859 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 49.4 t30 -61.58 131.98 51.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.084 0.469 . . . . 0.0 111.027 -179.654 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -77.82 -48.61 2.16 Favored Pre-proline 0 C--N 1.319 -0.719 0 CA-C-N 115.549 -0.751 . . . . 0.0 112.061 -176.831 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 32.2 Cg_exo -55.24 -12.29 5.3 Favored 'Trans proline' 0 C--N 1.363 1.306 0 C-N-CA 122.435 2.09 . . . . 0.0 113.483 178.272 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.71 -19.56 64.37 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-O 121.209 0.528 . . . . 0.0 110.923 177.285 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 8.9 mtp180 -116.67 7.45 13.54 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.634 179.803 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.52 -35.98 75.22 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.352 -0.386 . . . . 0.0 111.89 -173.802 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.07 -36.55 72.97 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.273 -0.421 . . . . 0.0 111.366 179.599 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.65 ' HA ' ' HB1' ' A' ' 15' ' ' ALA . . . -94.62 -22.69 18.01 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 116.409 -0.36 . . . . 0.0 111.198 -178.216 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -84.99 -34.87 22.29 Favored 'General case' 0 C--N 1.324 -0.539 0 N-CA-C 111.993 0.368 . . . . 0.0 111.993 -176.288 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -110.84 -57.76 2.19 Favored 'General case' 0 C--N 1.322 -0.598 0 N-CA-C 112.344 0.498 . . . . 0.0 112.344 179.733 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.65 -60.98 2.35 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-O 120.836 0.351 . . . . 0.0 111.808 -174.494 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.65 ' HB1' ' HA ' ' A' ' 11' ' ' ALA . . . -64.88 -24.05 67.42 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.429 -179.641 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -72.01 -44.22 63.79 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.885 0.374 . . . . 0.0 110.674 -179.83 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -59.13 -50.67 73.15 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.441 179.007 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.452 ' O ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 mt -64.11 -34.78 78.83 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.796 -0.638 . . . . 0.0 111.328 -178.867 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.17 -53.62 54.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 120.748 0.308 . . . . 0.0 110.949 179.574 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.58 -42.29 67.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.044 -0.525 . . . . 0.0 111.275 -179.458 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -45.22 92.73 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.526 -176.813 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.37 -33.27 67.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.597 -0.274 . . . . 0.0 110.405 -178.839 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -63.07 -47.95 80.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.548 176.738 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -65.27 -40.65 94.2 Favored 'General case' 0 N--CA 1.445 -0.688 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.545 179.13 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.12 -51.13 70.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 120.837 0.351 . . . . 0.0 110.773 176.874 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -59.55 -40.7 88.13 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.793 177.518 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -59.44 -54.57 45.15 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.762 178.917 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.97 -35.26 80.11 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.825 -0.625 . . . . 0.0 111.331 -178.295 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.82 -39.41 83.93 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-O 120.729 0.3 . . . . 0.0 110.787 178.74 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.18 -30.68 68.94 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.063 179.735 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -100.18 17.9 20.05 Favored 'General case' 0 C--N 1.325 -0.5 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.335 -179.481 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -90.55 48.08 1.5 Allowed 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 120.7 0.286 . . . . 0.0 111.339 -177.632 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.22 -46.2 18.33 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-O 121.148 0.499 . . . . 0.0 110.278 177.6 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -122.6 83.15 2.07 Favored 'General case' 0 C--N 1.324 -0.536 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.507 178.729 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.05 0 CA-C-O 118.251 -0.881 . . . . 0.0 110.148 -179.035 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 CA--C 1.531 0.241 0 N-CA-C 113.167 0.803 . . . . 0.0 113.167 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.57 -55.22 21.87 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-O 120.805 0.336 . . . . 0.0 110.541 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.78 -23.46 64.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.079 177.515 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -70.74 -44.94 65.76 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.109 0.48 . . . . 0.0 110.386 -179.748 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.38 -40.29 95.99 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.314 178.562 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 56.2 mt -66.7 -41.4 88.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.612 179.457 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.64 -45.73 77.58 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.072 177.79 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.68 -45.67 74.55 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.906 178.629 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.12 -44.12 97.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.938 -0.574 . . . . 0.0 111.316 -179.014 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mptp? -68.05 -40.13 82.88 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 121.04 0.448 . . . . 0.0 110.545 -178.637 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.449 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 13.7 tptt -61.42 -56.21 22.78 Favored 'General case' 0 CA--C 1.512 -0.501 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.028 179.729 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 3.0 m -61.71 -39.77 92.66 Favored 'General case' 0 N--CA 1.437 -1.109 0 CA-C-N 115.202 -0.908 . . . . 0.0 112.107 -176.9 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.59 -52.37 65.97 Favored 'General case' 0 C--O 1.233 0.229 0 CA-C-O 120.994 0.426 . . . . 0.0 110.594 179.07 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.33 -33.75 75.89 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.979 178.008 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.449 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.8 OUTLIER -58.09 -50.13 74.52 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.611 177.245 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 CA-C-N 115.755 -0.657 . . . . 0.0 111.209 178.388 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.467 0.378 0 N-CA-C 113.27 0.841 . . . . 0.0 113.27 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.456 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.61 -51.09 68.66 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 120.813 0.34 . . . . 0.0 111.093 -179.336 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.3 -28.41 67.14 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.761 -179.188 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -68.31 -43.32 77.88 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 115.73 -0.668 . . . . 0.0 109.947 -179.927 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.35 -37.61 74.66 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.363 178.171 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.456 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 13.9 mt -62.15 -50.75 70.62 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.935 179.172 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ALA . . . . . 0.507 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -53.39 -41.71 66.19 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.42 178.751 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.36 -42.37 71.89 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.801 0.334 . . . . 0.0 111.047 179.292 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.34 -43.61 97.23 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.072 179.702 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -69.82 -40.82 75.66 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.037 -178.789 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.507 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -55.86 -57.11 13.42 Favored 'General case' 0 C--O 1.222 -0.369 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.501 175.21 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -57.9 -38.45 75.86 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.638 -0.71 . . . . 0.0 111.494 -178.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.34 -51.42 67.71 Favored 'General case' 0 C--O 1.233 0.235 0 CA-C-O 120.968 0.414 . . . . 0.0 110.853 177.536 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.93 -34.5 78.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.637 177.511 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -60.45 -39.23 86.78 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.748 177.244 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.39 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.737 177.017 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 121.099 0.476 . . . . 0.0 111.483 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.22 -54.44 29.38 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.209 178.796 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.65 -26.34 66.17 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.577 177.711 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.53 -49.54 62.89 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 115.736 -0.665 . . . . 0.0 110.59 179.544 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.96 -33.14 75.33 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.461 178.442 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 69.8 mt -68.49 -42.27 78.88 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.862 178.897 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.03 -43.26 77.65 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-O 120.861 0.362 . . . . 0.0 110.762 179.04 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.98 -48.31 63.45 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.814 178.316 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.02 -43.19 99.25 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.497 -178.442 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -70.36 -33.49 71.5 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 120.842 0.353 . . . . 0.0 110.62 -179.004 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttpp -68.16 -46.22 71.38 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.549 178.618 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -65.53 -40.24 92.7 Favored 'General case' 0 N--CA 1.44 -0.927 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.128 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.18 -46.85 87.32 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.002 0.429 . . . . 0.0 110.517 175.495 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.15 -38.11 89.87 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.096 177.295 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -62.09 -52.87 62.15 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.864 178.186 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.413 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.359 -179.099 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 CA--C 1.532 0.253 0 N-CA-C 112.182 0.438 . . . . 0.0 112.182 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.27 -57.51 7.38 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.928 0.394 . . . . 0.0 110.533 176.114 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.27 -27.88 67.57 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.668 177.427 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.7 -38.34 86.55 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.724 179.062 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.15 -35.29 80.64 Favored 'General case' 0 CA--C 1.518 -0.262 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.225 177.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 11.8 mt -68.13 -44.27 76.48 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.001 177.726 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.0 -45.19 87.21 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.722 177.009 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.11 -43.44 92.03 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.949 177.573 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.43 -44.72 95.76 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.262 -0.427 . . . . 0.0 111.304 -179.679 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.31 -33.67 63.27 Favored 'General case' 0 N--CA 1.45 -0.46 0 CA-C-O 120.793 0.33 . . . . 0.0 110.556 -177.731 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -46.04 83.76 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.149 -0.478 . . . . 0.0 109.892 173.654 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -60.6 -35.13 75.36 Favored 'General case' 0 N--CA 1.449 -0.476 0 CA-C-N 115.687 -0.688 . . . . 0.0 110.894 178.665 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -52.71 64.11 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 120.865 0.364 . . . . 0.0 110.769 175.311 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.12 -37.67 88.21 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.481 178.052 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -58.5 -50.55 73.35 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.458 -0.792 . . . . 0.0 110.83 177.395 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.035 -179.884 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 CA--C 1.536 0.413 0 N-CA-C 113.636 0.976 . . . . 0.0 113.636 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.03 -55.12 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-O 121.206 0.527 . . . . 0.0 110.534 179.38 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.72 -22.13 66.07 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.621 -0.718 . . . . 0.0 111.358 177.562 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -66.55 -43.53 84.84 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-O 121.227 0.537 . . . . 0.0 110.089 -178.772 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.53 -39.63 94.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.476 178.841 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 50.5 mt -68.72 -43.99 74.8 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.627 -178.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ALA . . . . . 0.441 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -55.78 -40.96 73.36 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.156 -0.475 . . . . 0.0 111.187 179.16 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.48 35.42 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.314 -0.403 . . . . 0.0 111.331 178.748 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.51 -42.8 98.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.327 -0.397 . . . . 0.0 111.681 -177.224 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.16 -31.23 65.76 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.892 0.377 . . . . 0.0 110.181 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.441 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 2.9 tmtm? -62.25 -48.55 79.47 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.345 176.715 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' THR . . . . . 0.59 ' HA ' ' HB2' ' A' ' 27' ' ' ASP . 0.5 OUTLIER -65.03 -32.68 74.52 Favored 'General case' 0 C--N 1.325 -0.497 0 CA-C-N 115.972 -0.558 . . . . 0.0 111.348 178.366 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -53.08 61.1 Favored 'General case' 0 C--O 1.233 0.226 0 CA-C-O 121.008 0.433 . . . . 0.0 110.193 174.625 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.55 -33.72 74.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.633 176.609 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.59 ' HB2' ' HA ' ' A' ' 24' ' ' THR . 0.4 OUTLIER -58.09 -52.75 64.22 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.74 177.081 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.406 0 CA-C-N 115.665 -0.698 . . . . 0.0 111.123 -179.684 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.4 m . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.575 0.226 . . . . 0.0 111.368 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.43 -66.35 0.6 Allowed 'General case' 0 C--N 1.328 -0.344 0 N-CA-C 111.928 0.344 . . . . 0.0 111.928 -174.034 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.47 -27.21 68.33 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.105 0.479 . . . . 0.0 110.82 -179.129 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -70.23 -45.08 67.25 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.667 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.05 -31.31 72.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.547 178.262 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.448 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 15.3 mt -64.33 -39.97 94.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.533 177.286 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.77 -38.95 83.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.487 177.73 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.46 -41.83 72.29 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.588 178.319 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.45 -40.03 96.04 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.028 178.569 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.448 ' HD3' ' O ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.47 -31.87 67.64 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.448 178.619 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.38 -43.56 97.25 Favored 'General case' 0 CA--C 1.517 -0.289 0 N-CA-C 109.461 -0.57 . . . . 0.0 109.461 176.744 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 79.0 m -57.89 -47.79 81.74 Favored 'General case' 0 N--CA 1.439 -0.982 0 CA-C-N 115.263 -0.88 . . . . 0.0 111.231 174.902 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.13 89.34 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.045 178.545 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.99 -40.52 91.27 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.734 178.292 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -58.16 -51.41 69.85 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.699 177.757 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.375 0 CA-C-N 115.661 -0.699 . . . . 0.0 111.104 178.64 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.235 0.299 0 N-CA-C 112.439 0.533 . . . . 0.0 112.439 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.09 -53.45 37.95 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.259 -177.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.34 -28.87 68.33 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.601 -179.861 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -65.65 -49.37 68.9 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.405 178.142 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.37 -47.01 68.53 Favored 'General case' 0 C--N 1.325 -0.479 0 CA-C-N 115.463 -0.79 . . . . 0.0 111.023 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 32.3 mt -68.17 -29.59 68.5 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.057 -0.52 . . . . 0.0 111.815 -176.135 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.23 -45.3 87.96 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.24 0.543 . . . . 0.0 110.068 174.94 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.97 -41.02 68.21 Favored 'General case' 0 N--CA 1.451 -0.409 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.658 177.813 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.6 -47.87 83.52 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.802 -178.076 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.2 mptp? -70.53 -37.98 74.15 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 120.764 0.316 . . . . 0.0 110.549 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.441 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -63.04 -49.82 73.09 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.395 178.645 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.2 m -62.47 -43.59 98.44 Favored 'General case' 0 N--CA 1.444 -0.751 0 CA-C-N 115.819 -0.628 . . . . 0.0 111.363 -177.529 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.77 -48.05 80.77 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 120.974 0.416 . . . . 0.0 110.86 178.615 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.55 -42.23 87.47 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.902 177.402 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.441 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 8.6 t0 -63.49 -43.61 96.73 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.682 -0.69 . . . . 0.0 111.574 -177.75 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.482 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.155 179.616 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.897 0.38 . . . . 0.0 111.27 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.454 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.9 -54.24 29.12 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 115.938 -0.574 . . . . 0.0 109.965 178.878 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.9 -29.11 68.12 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.371 177.689 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -63.8 -48.91 75.0 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.093 178.377 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.57 -35.89 79.9 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.352 -0.84 . . . . 0.0 110.874 179.149 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.454 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 31.5 mt -66.06 -42.02 90.02 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.711 179.289 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.21 -40.16 76.89 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 120.945 0.402 . . . . 0.0 110.617 177.278 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.5 -47.79 53.12 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.913 177.056 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.47 -40.23 90.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.257 -0.428 . . . . 0.0 111.542 -177.869 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -38.23 73.45 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 120.754 0.312 . . . . 0.0 110.85 -179.284 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.2 tttm -69.65 -39.33 77.16 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.293 -177.599 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 7.5 m -65.03 -45.33 85.91 Favored 'General case' 0 N--CA 1.438 -1.061 0 CA-C-N 115.771 -0.649 . . . . 0.0 111.42 175.584 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -37.74 83.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 121.164 0.507 . . . . 0.0 110.251 176.083 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.29 -41.93 84.58 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.629 177.704 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.2 t70 -58.98 -49.03 79.44 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.481 176.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.359 0 CA-C-N 116.123 -0.489 . . . . 0.0 111.244 178.327 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.233 0.222 0 CA-C-O 121.15 0.5 . . . . 0.0 111.532 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.418 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -70.01 -49.04 55.4 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.861 179.334 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.95 -29.11 67.27 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.262 176.736 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -62.74 -43.57 98.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.871 -0.604 . . . . 0.0 109.956 177.265 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.74 -45.26 75.5 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.296 -0.866 . . . . 0.0 110.145 177.525 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.537 ' HB3' ' HE2' ' A' ' 22' ' ' LYS . 17.9 mt -60.17 -47.08 87.46 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.62 -178.38 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.26 -44.96 72.28 Favored 'General case' 0 C--O 1.233 0.223 0 CA-C-O 120.883 0.373 . . . . 0.0 111.016 179.2 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.81 -47.79 50.79 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-N 115.789 -0.641 . . . . 0.0 111.362 179.012 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.43 -41.27 93.63 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.191 -0.458 . . . . 0.0 111.696 -176.789 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.537 ' HE2' ' HB3' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -69.1 -41.0 78.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.037 0.446 . . . . 0.0 110.203 -179.661 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 tttp -63.35 -44.11 95.76 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.447 178.254 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -66.56 -38.99 88.28 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.85 -0.614 . . . . 0.0 111.17 -179.22 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.92 -48.58 78.34 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.75 0.309 . . . . 0.0 110.716 175.733 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.42 -38.42 89.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.971 -0.559 . . . . 0.0 111.213 178.34 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.0 t0 -59.8 -55.49 33.56 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.956 178.924 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.42 -179.174 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.232 0.154 0 N-CA-C 112.359 0.503 . . . . 0.0 112.359 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.428 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.6 -49.93 73.27 Favored 'General case' 0 C--N 1.326 -0.441 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.657 179.744 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.44 -26.34 51.44 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.822 178.743 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -64.77 -45.29 86.99 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.314 179.479 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.74 -34.03 76.93 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.504 -0.771 . . . . 0.0 110.604 178.506 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.428 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 24.8 mt -66.9 -43.68 82.76 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.689 179.162 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.89 -40.14 79.55 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.535 176.785 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.5 -47.58 63.38 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.594 177.35 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.16 89.27 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.285 -179.514 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -34.09 76.48 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.923 0.392 . . . . 0.0 110.366 -179.736 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.44 -42.9 91.91 Favored 'General case' 0 CA--C 1.516 -0.365 0 CA-C-N 115.912 -0.585 . . . . 0.0 109.616 177.775 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 5.4 m -61.76 -48.32 81.23 Favored 'General case' 0 N--CA 1.44 -0.926 0 CA-C-N 115.411 -0.813 . . . . 0.0 111.441 177.089 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -53.68 -40.16 65.71 Favored 'General case' 0 C--O 1.233 0.197 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.002 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.33 -38.87 55.35 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.841 179.744 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -60.95 -41.22 95.88 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.634 -0.712 . . . . 0.0 111.287 -179.867 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.366 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.607 178.423 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.47 0.536 0 N-CA-C 114.797 1.406 . . . . 0.0 114.797 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.76 -45.66 81.7 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.962 0.411 . . . . 0.0 111.457 -173.55 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.07 -24.01 62.24 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.778 179.76 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -74.67 -38.9 62.3 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.321 -177.523 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -57.71 -44.21 85.78 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.046 175.852 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 85.8 mt -67.75 -40.78 84.08 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.66 -0.7 . . . . 0.0 110.708 178.598 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.79 -47.21 86.6 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.289 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.64 -42.83 77.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.854 179.887 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.52 -58.06 10.23 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.873 177.09 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -52.66 -39.71 62.12 Favored 'General case' 0 N--CA 1.465 0.3 0 N-CA-C 112.045 0.387 . . . . 0.0 112.045 177.47 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.63 -46.76 86.74 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.282 0.563 . . . . 0.0 110.007 179.283 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 17.4 m -64.08 -43.64 94.81 Favored 'General case' 0 N--CA 1.439 -0.986 0 CA-C-N 115.277 -0.874 . . . . 0.0 110.932 178.122 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -48.64 80.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.913 -0.585 . . . . 0.0 111.057 178.451 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.31 -36.67 83.53 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.566 178.833 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.2 t70 -61.95 -51.56 67.59 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.554 -0.748 . . . . 0.0 110.984 178.489 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.88 -179.024 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 CA--C 1.528 0.12 0 N-CA-C 112.303 0.483 . . . . 0.0 112.303 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.27 -58.79 6.44 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 121.067 0.46 . . . . 0.0 110.293 178.124 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.36 -30.89 71.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.87 -0.605 . . . . 0.0 111.065 176.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.01 -34.84 78.61 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.535 179.908 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.9 -34.61 78.34 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.197 176.63 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 14.7 mt -69.63 -45.56 68.19 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.016 -0.538 . . . . 0.0 109.965 177.672 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.23 -43.56 74.66 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.472 175.81 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.47 -46.3 83.66 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.875 177.372 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.49 -41.63 97.57 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.457 -179.249 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.0 mptp? -68.47 -36.15 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 121.047 0.451 . . . . 0.0 110.251 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.3 ttmt -67.61 -42.98 81.54 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.268 176.836 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 6.5 m -61.29 -41.43 96.95 Favored 'General case' 0 N--CA 1.441 -0.913 0 CA-C-N 115.602 -0.726 . . . . 0.0 111.073 178.498 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.07 -44.06 97.95 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.843 175.742 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.91 -40.34 96.26 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.579 176.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -57.38 -50.04 74.25 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.413 177.003 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 115.939 -0.573 . . . . 0.0 111.209 179.602 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.232 0.17 0 CA-C-O 120.914 0.388 . . . . 0.0 112.036 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.54 -51.33 57.79 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.517 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.91 -30.55 69.91 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-O 121.171 0.51 . . . . 0.0 110.864 177.524 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -69.55 -24.16 63.68 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.399 -179.892 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.18 -41.74 69.93 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.657 177.762 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.72 -35.02 74.68 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 109.862 178.704 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.15 -46.63 72.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.388 173.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.19 -42.56 83.96 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.944 177.182 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.98 -41.37 96.28 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.341 179.089 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HA ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -71.37 -39.54 71.19 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.056 0.455 . . . . 0.0 110.173 179.88 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.6 ttpt -60.29 -42.71 96.06 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.462 -0.79 . . . . 0.0 109.646 177.838 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 92.7 m -64.86 -46.49 81.63 Favored 'General case' 0 N--CA 1.434 -1.227 0 CA-C-N 115.014 -0.994 . . . . 0.0 111.643 178.22 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.11 -47.82 71.39 Favored 'General case' 0 C--O 1.237 0.41 0 CA-C-O 121.104 0.478 . . . . 0.0 110.775 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.19 -41.72 89.82 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.434 -0.803 . . . . 0.0 110.831 178.479 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.3 t70 -61.22 -49.39 77.32 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.71 -0.677 . . . . 0.0 111.335 -179.265 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.23 -176.138 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.415 ' O ' ' HB3' ' A' ' 16' ' ' ASP . 0.2 OUTLIER . . . . . 0 N--CA 1.451 -0.381 0 CA-C-O 120.83 0.348 . . . . 0.0 111.197 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.47 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.75 -53.91 34.27 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.301 176.349 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.55 -23.65 66.24 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.156 0.503 . . . . 0.0 110.273 177.07 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ASP . . . . . 0.415 ' HB3' ' O ' ' A' ' 13' ' ' THR . 26.4 t70 -63.24 -56.78 13.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.288 -0.869 . . . . 0.0 110.036 175.166 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.2 -38.48 91.22 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-N 115.014 -0.994 . . . . 0.0 110.857 -179.007 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.47 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 29.0 mt -63.73 -45.75 88.49 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.266 -179.202 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.37 -45.65 76.51 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 120.863 0.363 . . . . 0.0 110.816 -179.547 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.9 -50.67 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 115.835 -0.62 . . . . 0.0 111.195 179.662 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.74 -43.81 97.46 Favored 'General case' 0 N--CA 1.463 0.209 0 CA-C-N 116.204 -0.453 . . . . 0.0 112.027 -175.058 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.417 ' HE3' HD22 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -70.41 -29.6 66.26 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-O 120.856 0.36 . . . . 0.0 110.592 -177.893 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.1 tptp -68.35 -51.53 43.42 Favored 'General case' 0 CA--C 1.512 -0.498 0 CA-C-N 115.688 -0.687 . . . . 0.0 109.805 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.6 m -59.2 -46.05 89.46 Favored 'General case' 0 N--CA 1.439 -0.999 0 CA-C-N 115.615 -0.721 . . . . 0.0 112.26 178.378 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.07 -39.04 65.92 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.239 0.542 . . . . 0.0 110.762 176.834 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -77.21 -37.47 53.34 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.522 -0.763 . . . . 0.0 110.514 178.884 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -58.44 -43.29 88.73 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.314 -0.857 . . . . 0.0 111.319 179.635 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.445 -179.644 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.433 ' HA ' ' HB3' ' A' ' 16' ' ' ASP . 0.2 OUTLIER . . . . . 0 N--CA 1.467 0.39 0 N-CA-C 113.291 0.848 . . . . 0.0 113.291 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.74 -63.61 1.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 CA-C-O 120.935 0.397 . . . . 0.0 110.576 179.733 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.39 -26.24 64.55 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-N 115.982 -0.554 . . . . 0.0 111.264 179.31 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ASP . . . . . 0.433 ' HB3' ' HA ' ' A' ' 13' ' ' THR . 30.8 t70 -68.68 -48.67 63.34 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.169 0.509 . . . . 0.0 110.622 -178.41 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.89 -40.72 96.38 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.411 -0.813 . . . . 0.0 110.311 178.068 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 47.4 mt -64.98 -41.47 95.41 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.989 178.937 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.8 -43.9 77.3 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.363 -0.38 . . . . 0.0 110.915 177.786 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.51 -46.06 64.42 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.895 178.741 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -59.86 -39.05 83.89 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.164 179.714 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.419 ' HD3' ' HA ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -74.84 -34.01 62.24 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.376 -0.374 . . . . 0.0 110.713 179.085 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.05 -48.01 75.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.332 177.78 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.3 m -64.6 -41.79 95.98 Favored 'General case' 0 N--CA 1.443 -0.814 0 CA-C-N 115.702 -0.681 . . . . 0.0 111.026 179.579 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.03 -44.83 96.82 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.03 0.443 . . . . 0.0 110.559 177.051 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.34 -43.18 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.805 176.118 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.41 -54.88 42.0 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.864 -179.596 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 CA-C-N 115.476 -0.784 . . . . 0.0 111.365 -178.165 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.455 -0.191 0 CA-C-O 120.685 0.279 . . . . 0.0 111.105 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.461 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -63.76 -60.11 3.71 Favored 'General case' 0 C--N 1.329 -0.295 0 N-CA-C 110.083 -0.34 . . . . 0.0 110.083 175.546 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.408 ' HA ' HD12 ' A' ' 18' ' ' LEU . . . -62.94 -27.97 69.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.454 177.924 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 6.4 t70 -62.2 -58.01 9.35 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.505 -0.77 . . . . 0.0 110.452 177.161 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -60.37 -33.46 72.48 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.254 178.22 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.461 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 84.5 mt -65.07 -35.78 82.25 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.378 -0.374 . . . . 0.0 110.818 179.127 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.11 -42.81 99.2 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.806 177.066 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.91 -39.05 76.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.408 177.721 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.9 -60.35 3.84 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.666 176.788 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -50.49 -37.26 37.76 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.066 -0.516 . . . . 0.0 112.305 176.652 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.575 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -62.92 -55.08 29.11 Favored 'General case' 0 C--N 1.328 -0.343 0 N-CA-C 110.139 -0.319 . . . . 0.0 110.139 179.706 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -61.99 -42.19 98.87 Favored 'General case' 0 N--CA 1.443 -0.794 0 CA-C-N 115.64 -0.709 . . . . 0.0 111.004 179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.78 -52.57 64.9 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.994 -179.401 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.33 -37.08 86.0 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.689 179.237 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.575 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 2.2 t0 -63.69 -47.16 82.31 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.767 -178.939 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.403 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.909 179.257 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.466 0.326 0 N-CA-C 112.722 0.638 . . . . 0.0 112.722 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.08 -58.69 7.54 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.938 0.399 . . . . 0.0 110.981 -179.287 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.89 -25.79 63.87 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.87 -0.604 . . . . 0.0 111.794 179.293 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -68.44 -41.29 80.48 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-O 121.264 0.554 . . . . 0.0 110.488 -177.328 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.7 -37.29 87.07 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.489 -0.778 . . . . 0.0 110.43 177.229 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -69.4 -49.39 55.77 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.699 -0.682 . . . . 0.0 111.012 -178.298 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.79 -41.88 64.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.981 -0.554 . . . . 0.0 111.177 179.317 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -72.37 -47.09 52.14 Favored 'General case' 0 C--N 1.324 -0.503 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.089 178.567 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.96 -36.48 81.57 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.819 0.342 . . . . 0.0 111.728 -177.772 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.03 -40.88 68.12 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-O 120.893 0.378 . . . . 0.0 110.55 178.325 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.44 ' HA ' ' HE2' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -64.58 -40.27 95.25 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.139 179.17 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 13.1 m -60.11 -42.18 94.17 Favored 'General case' 0 N--CA 1.44 -0.969 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.065 176.617 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.52 -45.69 82.54 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.619 178.219 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.24 -40.43 93.99 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.473 176.953 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 11.5 t70 -54.82 -49.59 70.64 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.381 176.756 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.585 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.121 -179.451 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.234 0.266 0 N-CA-C 113.233 0.827 . . . . 0.0 113.233 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.469 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -61.25 -61.51 2.5 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-O 120.812 0.339 . . . . 0.0 110.897 -177.307 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.79 -21.44 64.33 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.337 -0.392 . . . . 0.0 111.022 179.522 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -45.34 64.47 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.106 -0.497 . . . . 0.0 109.958 -177.788 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.22 -38.27 84.98 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.688 -0.687 . . . . 0.0 110.52 176.849 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.469 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 14.8 mt -63.99 -38.74 92.17 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.591 178.933 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -51.35 -52.61 44.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.116 176.166 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.42 -39.86 92.64 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.154 179.584 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.68 -39.78 95.18 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.919 0.39 . . . . 0.0 111.299 -179.485 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 mptp? -74.12 -39.46 63.34 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 120.962 0.411 . . . . 0.0 110.234 178.931 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -45.9 90.62 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.751 177.111 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -35.92 82.14 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.988 178.443 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -47.12 86.41 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.047 0.451 . . . . 0.0 110.252 175.787 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.74 -35.91 82.06 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 115.747 -0.66 . . . . 0.0 111.125 176.48 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -57.18 -41.74 79.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.038 178.849 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.861 175.752 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 CA--C 1.531 0.242 0 N-CA-C 113.287 0.847 . . . . 0.0 113.287 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.476 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -64.67 -50.38 67.28 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.983 0.42 . . . . 0.0 109.897 179.841 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.35 -29.03 63.42 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.411 177.329 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -65.45 -44.44 87.22 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.369 179.692 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.67 -35.77 75.43 Favored 'General case' 0 N--CA 1.451 -0.41 0 CA-C-N 115.715 -0.675 . . . . 0.0 109.98 178.531 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.476 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 31.0 mt -61.76 -46.72 88.36 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.453 178.295 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.49 -53.02 51.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.734 -0.666 . . . . 0.0 111.073 178.914 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.06 -48.49 62.63 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.757 -177.555 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.36 -47.38 84.43 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.401 -0.363 . . . . 0.0 111.948 -175.644 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.82 -37.61 73.22 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 120.722 0.296 . . . . 0.0 110.476 -177.339 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 tttt -61.86 -50.8 70.77 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.576 177.063 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -59.27 -38.83 81.11 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.18 -178.681 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.27 -48.55 81.26 Favored 'General case' 0 C--O 1.233 0.232 0 CA-C-O 121.14 0.495 . . . . 0.0 110.941 177.463 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.21 -41.06 81.89 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.848 177.804 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -61.67 -51.63 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.749 -0.66 . . . . 0.0 111.852 -178.107 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.4 0 CA-C-O 121.099 0.476 . . . . 0.0 111.015 -178.995 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.455 -0.202 0 N-CA-C 112.344 0.498 . . . . 0.0 112.344 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.65 -60.98 2.35 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-O 120.836 0.351 . . . . 0.0 111.808 -174.494 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.88 -24.05 67.42 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.429 -179.641 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -72.01 -44.22 63.79 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.885 0.374 . . . . 0.0 110.674 -179.83 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -59.13 -50.67 73.15 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.441 179.007 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.452 ' O ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 mt -64.11 -34.78 78.83 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.796 -0.638 . . . . 0.0 111.328 -178.867 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.17 -53.62 54.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 120.748 0.308 . . . . 0.0 110.949 179.574 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.58 -42.29 67.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.044 -0.525 . . . . 0.0 111.275 -179.458 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -45.22 92.73 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.526 -176.813 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.37 -33.27 67.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.597 -0.274 . . . . 0.0 110.405 -178.839 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -63.07 -47.95 80.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.548 176.738 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -65.27 -40.65 94.2 Favored 'General case' 0 N--CA 1.445 -0.688 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.545 179.13 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.12 -51.13 70.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 120.837 0.351 . . . . 0.0 110.773 176.874 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -59.55 -40.7 88.13 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.793 177.518 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -59.44 -54.57 45.15 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.762 178.917 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 115.825 -0.625 . . . . 0.0 111.331 -178.295 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.676 0 N-CA-C 112.04 -0.424 . . . . 0.0 112.04 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -128.5 86.99 2.52 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-O 121.036 0.446 . . . . 0.0 110.76 -177.104 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -124.73 16.49 8.73 Favored 'General case' 0 C--N 1.321 -0.633 0 CA-C-O 121.441 0.639 . . . . 0.0 109.713 177.83 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -84.28 -179.66 7.25 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.1 -0.955 . . . . 0.0 111.165 -175.912 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.488 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -61.21 -51.1 80.8 Favored Pre-proline 0 C--N 1.328 -0.369 0 N-CA-C 112.806 0.669 . . . . 0.0 112.806 -179.313 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.488 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 34.7 Cg_endo -64.88 -24.39 61.05 Favored 'Trans proline' 0 C--N 1.354 0.841 0 C-N-CA 122.016 1.811 . . . . 0.0 111.898 -178.593 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.47 -28.19 60.92 Favored 'General case' 0 C--N 1.323 -0.577 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.536 178.651 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -82.11 -19.59 39.81 Favored 'General case' 0 C--N 1.319 -0.738 0 CA-C-N 115.049 -0.978 . . . . 0.0 110.49 -178.638 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -68.8 -18.14 64.14 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.11 -0.495 . . . . 0.0 111.644 -178.445 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.27 -21.14 58.75 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-O 121.04 0.448 . . . . 0.0 111.062 179.635 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -93.0 11.25 28.13 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.962 -178.233 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.01 -64.68 0.75 Allowed 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.7 -0.682 . . . . 0.0 111.533 -177.828 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -50.15 -34.25 21.71 Favored 'General case' 0 CA--C 1.531 0.241 0 N-CA-C 113.167 0.803 . . . . 0.0 113.167 -179.051 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.57 -55.22 21.87 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-O 120.805 0.336 . . . . 0.0 110.541 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.78 -23.46 64.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.079 177.515 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -70.74 -44.94 65.76 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.109 0.48 . . . . 0.0 110.386 -179.748 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.38 -40.29 95.99 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.314 178.562 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 56.2 mt -66.7 -41.4 88.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.612 179.457 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.64 -45.73 77.58 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.072 177.79 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.68 -45.67 74.55 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.906 178.629 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.12 -44.12 97.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.938 -0.574 . . . . 0.0 111.316 -179.014 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mptp? -68.05 -40.13 82.88 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 121.04 0.448 . . . . 0.0 110.545 -178.637 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.449 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 13.7 tptt -61.42 -56.21 22.78 Favored 'General case' 0 CA--C 1.512 -0.501 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.028 179.729 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 3.0 m -61.71 -39.77 92.66 Favored 'General case' 0 N--CA 1.437 -1.109 0 CA-C-N 115.202 -0.908 . . . . 0.0 112.107 -176.9 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.59 -52.37 65.97 Favored 'General case' 0 C--O 1.233 0.229 0 CA-C-O 120.994 0.426 . . . . 0.0 110.594 179.07 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.33 -33.75 75.89 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.979 178.008 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.449 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.8 OUTLIER -58.09 -50.13 74.52 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.611 177.245 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -66.72 -36.0 81.45 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 115.755 -0.657 . . . . 0.0 111.209 178.388 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -69.34 -36.18 76.65 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 121.113 0.482 . . . . 0.0 110.676 -179.778 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.45 -37.41 87.43 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.583 177.699 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -85.12 13.23 6.48 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.77 -0.65 . . . . 0.0 111.128 179.446 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -102.38 31.05 4.21 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.734 176.198 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -89.37 -32.24 17.39 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-O 121.168 0.509 . . . . 0.0 110.158 -178.903 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -103.35 62.02 0.78 Allowed 'General case' 0 C--N 1.322 -0.615 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.139 175.335 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.951 0 CA-C-N 115.668 -0.697 . . . . 0.0 110.167 -179.148 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.73 0 N-CA-C 111.934 -0.466 . . . . 0.0 111.934 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -78.83 -23.04 45.31 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-O 120.939 0.399 . . . . 0.0 110.926 -178.221 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.5 tpt -88.9 62.37 6.33 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-O 121.463 0.649 . . . . 0.0 109.799 178.696 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 -126.45 156.37 40.75 Favored 'General case' 0 C--N 1.32 -0.698 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.262 -179.125 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.453 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -62.46 -55.17 41.98 Favored Pre-proline 0 CA--C 1.537 0.447 0 N-CA-C 112.537 0.569 . . . . 0.0 112.537 -177.552 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.453 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 35.9 Cg_endo -68.31 -23.34 38.65 Favored 'Trans proline' 0 C--N 1.351 0.708 0 C-N-CA 121.718 1.612 . . . . 0.0 112.152 -178.276 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.3 -27.71 67.4 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 121.245 0.545 . . . . 0.0 110.69 179.636 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 12.9 mtm180 -91.3 -39.55 11.99 Favored 'General case' 0 C--N 1.318 -0.764 0 CA-C-N 115.551 -0.749 . . . . 0.0 110.199 176.742 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.37 -31.51 69.29 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.038 -0.528 . . . . 0.0 111.705 -178.405 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -66.02 -23.16 66.51 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.087 -0.506 . . . . 0.0 111.754 -179.65 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -108.85 -13.88 14.68 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 121.211 0.529 . . . . 0.0 110.909 179.496 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.1 tttt -76.97 -42.34 39.37 Favored 'General case' 0 C--N 1.323 -0.562 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.055 -178.72 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -42.5 -46.63 4.88 Favored 'General case' 0 N--CA 1.467 0.378 0 N-CA-C 113.27 0.841 . . . . 0.0 113.27 -177.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.456 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.61 -51.09 68.66 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 120.813 0.34 . . . . 0.0 111.093 -179.336 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.3 -28.41 67.14 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.761 -179.188 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -68.31 -43.32 77.88 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 115.73 -0.668 . . . . 0.0 109.947 -179.927 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.35 -37.61 74.66 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.363 178.171 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.456 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 13.9 mt -62.15 -50.75 70.62 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.935 179.172 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.507 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -53.39 -41.71 66.19 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.42 178.751 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.36 -42.37 71.89 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.801 0.334 . . . . 0.0 111.047 179.292 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.34 -43.61 97.23 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.072 179.702 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -69.82 -40.82 75.66 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.037 -178.789 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.507 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -55.86 -57.11 13.42 Favored 'General case' 0 C--O 1.222 -0.369 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.501 175.21 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -57.9 -38.45 75.86 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.638 -0.71 . . . . 0.0 111.494 -178.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.34 -51.42 67.71 Favored 'General case' 0 C--O 1.233 0.235 0 CA-C-O 120.968 0.414 . . . . 0.0 110.853 177.536 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.93 -34.5 78.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.637 177.511 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -60.45 -39.23 86.78 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.748 177.244 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -61.01 -46.15 91.93 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.737 177.017 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.56 -34.0 77.22 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.889 177.274 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -75.88 -13.22 60.26 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-N 115.891 -0.595 . . . . 0.0 111.072 179.196 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -88.92 3.22 52.16 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 121.373 0.606 . . . . 0.0 110.567 178.788 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -83.88 71.44 10.47 Favored 'General case' 0 C--N 1.322 -0.622 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.207 178.541 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.8 138.31 50.26 Favored 'General case' 0 C--N 1.322 -0.6 0 CA-C-N 115.649 -0.705 . . . . 0.0 110.304 178.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 69.04 24.55 6.16 Favored 'General case' 0 N--CA 1.464 0.244 0 O-C-N 123.892 0.745 . . . . 0.0 111.102 -177.428 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.08 0 CA-C-O 118.212 -0.899 . . . . 0.0 109.977 176.152 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.737 0 N-CA-C 111.901 -0.48 . . . . 0.0 111.901 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.14 91.71 0.37 Allowed 'General case' 0 C--N 1.326 -0.451 0 CA-C-O 121.063 0.459 . . . . 0.0 110.686 178.178 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -159.81 40.59 0.19 Allowed 'General case' 0 C--N 1.324 -0.536 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.425 -177.01 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 13.6 t-20 -76.85 146.9 37.44 Favored 'General case' 0 C--N 1.322 -0.626 0 CA-C-N 115.8 -0.637 . . . . 0.0 111.05 -179.075 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.51 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -61.45 -48.93 89.42 Favored Pre-proline 0 C--N 1.325 -0.487 0 CA-C-N 115.589 -0.732 . . . . 0.0 112.721 -177.437 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.51 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 80.9 Cg_exo -49.38 -38.51 43.18 Favored 'Trans proline' 0 C--N 1.362 1.255 0 C-N-CA 122.529 2.153 . . . . 0.0 113.264 177.501 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -62.94 -31.63 72.76 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-O 121.313 0.578 . . . . 0.0 111.173 179.506 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 -85.66 -35.2 21.06 Favored 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 115.673 -0.694 . . . . 0.0 110.044 179.007 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.499 ' O ' ' HB2' ' A' ' 12' ' ' LYS . . . -64.15 -28.04 69.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.794 -0.639 . . . . 0.0 111.232 178.843 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.22 -31.66 72.94 Favored 'General case' 0 C--N 1.325 -0.489 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.685 175.645 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -89.6 9.9 25.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.087 -177.594 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.499 ' HB2' ' O ' ' A' ' 9' ' ' ALA . 0.0 OUTLIER -59.21 -36.67 75.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.794 177.786 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -71.33 -28.16 63.89 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.893 -0.594 . . . . 0.0 111.483 -177.691 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.22 -54.44 29.38 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.209 178.796 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.65 -26.34 66.17 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.577 177.711 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.492 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.5 OUTLIER -67.53 -49.54 62.89 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 115.736 -0.665 . . . . 0.0 110.59 179.544 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.96 -33.14 75.33 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.461 178.442 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 69.8 mt -68.49 -42.27 78.88 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.862 178.897 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.03 -43.26 77.65 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-O 120.861 0.362 . . . . 0.0 110.762 179.04 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.98 -48.31 63.45 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.814 178.316 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.02 -43.19 99.25 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.497 -178.442 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -70.36 -33.49 71.5 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 120.842 0.353 . . . . 0.0 110.62 -179.004 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttpp -68.16 -46.22 71.38 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.549 178.618 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -65.53 -40.24 92.7 Favored 'General case' 0 N--CA 1.44 -0.927 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.128 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.18 -46.85 87.32 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.002 0.429 . . . . 0.0 110.517 175.495 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.15 -38.11 89.87 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.096 177.295 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -62.09 -52.87 62.15 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.864 178.186 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.86 -38.99 83.73 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.359 -179.099 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -71.38 -31.97 67.93 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.346 -0.388 . . . . 0.0 111.189 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.22 -33.73 73.76 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.341 -0.391 . . . . 0.0 111.307 -178.444 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -94.44 10.07 35.9 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.018 -178.814 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -91.8 61.39 4.15 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.62 -179.276 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.81 -28.9 60.91 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.786 178.836 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -119.37 66.18 0.79 Allowed 'General case' 0 C--N 1.327 -0.407 0 CA-C-O 120.992 0.425 . . . . 0.0 110.475 179.464 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.97 0 CA-C-N 115.771 -0.65 . . . . 0.0 109.747 -179.301 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.794 0 N-CA-C 111.676 -0.57 . . . . 0.0 111.676 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.1 m 59.79 -135.51 0.78 Allowed 'General case' 0 C--O 1.237 0.438 0 C-N-CA 122.6 0.36 . . . . 0.0 111.062 177.232 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 61.1 38.53 17.0 Favored 'General case' 0 N--CA 1.465 0.289 0 CA-C-O 121.255 0.55 . . . . 0.0 110.854 -179.048 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -114.66 147.07 40.12 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.522 -0.763 . . . . 0.0 110.519 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.532 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -57.44 -50.14 89.83 Favored Pre-proline 0 CA--C 1.538 0.483 0 N-CA-C 112.803 0.668 . . . . 0.0 112.803 -178.307 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.532 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 83.9 Cg_exo -47.26 -34.84 19.1 Favored 'Trans proline' 0 C--N 1.36 1.15 0 C-N-CA 122.685 2.257 . . . . 0.0 114.021 177.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.99 -35.75 80.64 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-O 121.22 0.533 . . . . 0.0 111.314 -178.939 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 47.6 mtm105 -79.56 -21.39 45.18 Favored 'General case' 0 C--N 1.317 -0.842 0 CA-C-N 115.701 -0.681 . . . . 0.0 110.134 179.398 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -92.71 19.58 7.35 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.727 178.77 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.57 -25.26 25.06 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.894 -0.593 . . . . 0.0 112.196 -177.485 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.76 -40.54 84.19 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.142 0.496 . . . . 0.0 110.361 175.906 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.5 tmtt? -80.23 -42.67 22.8 Favored 'General case' 0 C--N 1.323 -0.558 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.166 179.359 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -60.37 -21.86 62.62 Favored 'General case' 0 CA--C 1.532 0.253 0 CA-C-N 116.014 -0.539 . . . . 0.0 112.182 -178.907 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.27 -57.51 7.38 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.928 0.394 . . . . 0.0 110.533 176.114 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.27 -27.88 67.57 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.668 177.427 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.7 -38.34 86.55 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.724 179.062 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.15 -35.29 80.64 Favored 'General case' 0 CA--C 1.518 -0.262 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.225 177.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 11.8 mt -68.13 -44.27 76.48 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.001 177.726 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.0 -45.19 87.21 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.722 177.009 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.11 -43.44 92.03 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.949 177.573 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.43 -44.72 95.76 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.262 -0.427 . . . . 0.0 111.304 -179.679 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.31 -33.67 63.27 Favored 'General case' 0 N--CA 1.45 -0.46 0 CA-C-O 120.793 0.33 . . . . 0.0 110.556 -177.731 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -46.04 83.76 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.149 -0.478 . . . . 0.0 109.892 173.654 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -60.6 -35.13 75.36 Favored 'General case' 0 N--CA 1.449 -0.476 0 CA-C-N 115.687 -0.688 . . . . 0.0 110.894 178.665 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -52.71 64.11 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 120.865 0.364 . . . . 0.0 110.769 175.311 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.12 -37.67 88.21 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.481 178.052 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -58.5 -50.55 73.35 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.458 -0.792 . . . . 0.0 110.83 177.395 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.88 -30.08 71.2 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.035 -179.884 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -77.61 -30.75 52.49 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 121.187 0.518 . . . . 0.0 110.52 176.585 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -72.3 -36.34 68.9 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.793 179.376 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -88.26 6.6 36.17 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.166 0.508 . . . . 0.0 111.131 179.182 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -96.79 66.75 2.26 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.7 179.667 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -76.13 -37.54 57.92 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.495 179.084 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -146.62 70.25 1.21 Allowed 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 115.418 -0.81 . . . . 0.0 110.249 178.397 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.919 0 CA-C-O 118.659 -0.686 . . . . 0.0 110.651 -178.298 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.504 0 N-CA-C 112.065 -0.414 . . . . 0.0 112.065 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.73 86.57 1.68 Allowed 'General case' 0 C--N 1.327 -0.412 0 CA-C-O 121.303 0.573 . . . . 0.0 110.906 179.533 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -159.47 -49.78 0.06 Allowed 'General case' 0 C--N 1.321 -0.634 0 CA-C-N 115.488 -0.778 . . . . 0.0 109.586 178.355 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -102.65 114.98 29.67 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.27 179.704 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.574 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -59.79 -52.61 72.55 Favored Pre-proline 0 C--N 1.323 -0.548 0 CA-C-N 115.823 -0.626 . . . . 0.0 112.13 -179.091 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.574 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 88.1 Cg_exo -49.42 -39.3 44.52 Favored 'Trans proline' 0 C--N 1.359 1.083 0 C-N-CA 122.665 2.243 . . . . 0.0 113.511 -178.122 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -64.76 -17.9 64.58 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 116.183 -0.462 . . . . 0.0 112.051 -176.705 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -122.46 3.89 9.65 Favored 'General case' 0 C--N 1.321 -0.654 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.752 -179.81 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.617 ' HA ' ' HB2' ' A' ' 12' ' ' LYS . . . -105.89 18.15 22.56 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.79 -176.43 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.67 -45.96 91.77 Favored 'General case' 0 C--N 1.327 -0.378 0 N-CA-C 111.866 0.321 . . . . 0.0 111.866 -175.669 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.98 10.7 20.54 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 120.967 0.413 . . . . 0.0 110.686 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.617 ' HB2' ' HA ' ' A' ' 9' ' ' ALA . 0.0 OUTLIER -59.02 -49.28 78.49 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.708 -0.678 . . . . 0.0 111.871 -175.191 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -48.08 -36.77 13.76 Favored 'General case' 0 CA--C 1.536 0.413 0 N-CA-C 113.636 0.976 . . . . 0.0 113.636 -176.256 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.03 -55.12 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-O 121.206 0.527 . . . . 0.0 110.534 179.38 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.72 -22.13 66.07 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.621 -0.718 . . . . 0.0 111.358 177.562 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -66.55 -43.53 84.84 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-O 121.227 0.537 . . . . 0.0 110.089 -178.772 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.53 -39.63 94.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.476 178.841 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 50.5 mt -68.72 -43.99 74.8 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.627 -178.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.441 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -55.78 -40.96 73.36 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.156 -0.475 . . . . 0.0 111.187 179.16 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.48 35.42 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.314 -0.403 . . . . 0.0 111.331 178.748 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.51 -42.8 98.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.327 -0.397 . . . . 0.0 111.681 -177.224 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.16 -31.23 65.76 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.892 0.377 . . . . 0.0 110.181 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.441 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 2.9 tmtm? -62.25 -48.55 79.47 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.345 176.715 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' THR . . . . . 0.59 ' HA ' ' HB2' ' A' ' 27' ' ' ASP . 0.5 OUTLIER -65.03 -32.68 74.52 Favored 'General case' 0 C--N 1.325 -0.497 0 CA-C-N 115.972 -0.558 . . . . 0.0 111.348 178.366 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -53.08 61.1 Favored 'General case' 0 C--O 1.233 0.226 0 CA-C-O 121.008 0.433 . . . . 0.0 110.193 174.625 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.55 -33.72 74.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.633 176.609 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.59 ' HB2' ' HA ' ' A' ' 24' ' ' THR . 0.4 OUTLIER -58.09 -52.75 64.22 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.74 177.081 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -66.76 -35.78 80.9 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 115.665 -0.698 . . . . 0.0 111.123 -179.684 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.33 -39.84 85.86 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.995 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -66.68 -34.53 78.07 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.843 179.415 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -77.66 -5.38 50.24 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-O 121.206 0.527 . . . . 0.0 111.623 -177.806 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -87.83 44.38 1.19 Allowed 'General case' 0 C--N 1.319 -0.725 0 CA-C-N 115.751 -0.658 . . . . 0.0 110.78 -179.514 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.41 -65.61 0.94 Allowed 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.746 -179.057 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -128.73 22.61 5.85 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 115.804 -0.635 . . . . 0.0 109.859 178.741 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.977 0 CA-C-O 118.273 -0.87 . . . . 0.0 110.142 -176.161 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.529 0 N-CA-C 111.984 -0.446 . . . . 0.0 111.984 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -84.81 11.22 9.6 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-O 120.857 0.361 . . . . 0.0 111.587 -176.317 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -110.17 -1.87 17.19 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 120.705 0.288 . . . . 0.0 110.951 -178.696 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.482 ' OD1' ' HD2' ' A' ' 6' ' ' PRO . 38.1 t30 -75.56 139.16 41.96 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-O 121.003 0.43 . . . . 0.0 110.933 -178.142 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.423 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -80.31 -50.72 1.11 Allowed Pre-proline 0 C--N 1.321 -0.633 0 N-CA-C 112.997 0.739 . . . . 0.0 112.997 -176.633 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.482 ' HD2' ' OD1' ' A' ' 4' ' ' ASN . 38.2 Cg_endo -70.69 -2.35 10.7 Favored 'Trans proline' 0 C--N 1.352 0.715 0 C-N-CA 121.96 1.773 . . . . 0.0 112.271 -177.515 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -76.71 -16.6 59.46 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-O 121.286 0.565 . . . . 0.0 109.905 174.844 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 34.0 mtt-85 -103.05 0.73 32.43 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.276 -0.875 . . . . 0.0 110.634 -179.86 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.41 -38.66 91.79 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.703 -174.7 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.8 -53.51 57.0 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.894 179.393 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -64.64 -35.99 82.81 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.166 179.746 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.8 tptt -70.32 -8.06 47.48 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.92 -0.582 . . . . 0.0 111.332 -179.59 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.4 m -112.86 -55.33 2.54 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 116.516 -0.311 . . . . 0.0 111.368 174.912 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.43 -66.35 0.6 Allowed 'General case' 0 C--N 1.328 -0.344 0 N-CA-C 111.928 0.344 . . . . 0.0 111.928 -174.034 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.47 -27.21 68.33 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.105 0.479 . . . . 0.0 110.82 -179.129 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -70.23 -45.08 67.25 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.667 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.05 -31.31 72.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.547 178.262 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.448 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 15.3 mt -64.33 -39.97 94.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.533 177.286 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.77 -38.95 83.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.487 177.73 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.46 -41.83 72.29 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.588 178.319 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.45 -40.03 96.04 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.028 178.569 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.448 ' HD3' ' O ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.47 -31.87 67.64 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.448 178.619 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.38 -43.56 97.25 Favored 'General case' 0 CA--C 1.517 -0.289 0 N-CA-C 109.461 -0.57 . . . . 0.0 109.461 176.744 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 79.0 m -57.89 -47.79 81.74 Favored 'General case' 0 N--CA 1.439 -0.982 0 CA-C-N 115.263 -0.88 . . . . 0.0 111.231 174.902 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.13 89.34 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.045 178.545 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.99 -40.52 91.27 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.734 178.292 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -58.16 -51.41 69.85 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.699 177.757 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.03 -35.52 81.46 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.661 -0.699 . . . . 0.0 111.104 178.64 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -62.97 -29.1 70.55 Favored 'General case' 0 C--O 1.233 0.216 0 CA-C-O 120.955 0.407 . . . . 0.0 111.12 179.924 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -74.02 -37.04 64.48 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.783 177.592 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -82.78 -11.56 58.18 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-O 121.345 0.593 . . . . 0.0 111.484 -178.096 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -86.87 43.56 1.1 Allowed 'General case' 0 C--N 1.317 -0.808 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.671 -179.8 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.52 -13.72 19.35 Favored 'General case' 0 C--N 1.323 -0.568 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.328 178.508 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -162.52 95.91 0.93 Allowed 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.534 -0.757 . . . . 0.0 109.843 179.648 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.09 0 CA-C-O 118.374 -0.822 . . . . 0.0 110.603 -177.689 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.542 0 N-CA-C 111.965 -0.454 . . . . 0.0 111.965 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -84.08 65.61 8.82 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-O 121.27 0.557 . . . . 0.0 110.905 -178.798 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 39.3 ttm -89.45 -38.48 14.04 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.963 179.561 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -146.97 159.88 43.02 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.894 -178.292 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.411 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -70.88 -55.13 7.02 Favored Pre-proline 0 CA--C 1.536 0.433 0 CA-C-N 116.088 -0.505 . . . . 0.0 112.041 -178.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.411 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 38.2 Cg_endo -66.46 -26.76 47.32 Favored 'Trans proline' 0 C--N 1.358 1.048 0 C-N-CA 121.897 1.731 . . . . 0.0 111.662 -178.17 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.76 -17.3 64.49 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.509 -0.768 . . . . 0.0 110.98 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.453 ' O ' ' HA ' ' A' ' 12' ' ' LYS . 6.9 mtm180 -121.9 16.36 10.93 Favored 'General case' 0 C--N 1.318 -0.79 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.548 179.908 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -96.09 -46.89 6.3 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 120.627 0.251 . . . . 0.0 111.116 -179.329 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -71.08 -30.05 66.08 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-O 121.151 0.5 . . . . 0.0 110.913 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -105.81 12.69 30.53 Favored 'General case' 0 C--N 1.323 -0.566 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.409 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.639 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -23.44 -77.63 0.01 OUTLIER 'General case' 0 N--CA 1.474 0.772 0 O-C-N 124.778 1.299 . . . . 0.0 114.305 -173.302 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -60.9 -40.44 93.1 Favored 'General case' 0 C--O 1.235 0.299 0 N-CA-C 112.439 0.533 . . . . 0.0 112.439 -173.306 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.09 -53.45 37.95 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.259 -177.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.34 -28.87 68.33 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.601 -179.861 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.639 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.9 OUTLIER -65.65 -49.37 68.9 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.405 178.142 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.37 -47.01 68.53 Favored 'General case' 0 C--N 1.325 -0.479 0 CA-C-N 115.463 -0.79 . . . . 0.0 111.023 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 32.3 mt -68.17 -29.59 68.5 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.057 -0.52 . . . . 0.0 111.815 -176.135 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.23 -45.3 87.96 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.24 0.543 . . . . 0.0 110.068 174.94 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.97 -41.02 68.21 Favored 'General case' 0 N--CA 1.451 -0.409 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.658 177.813 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.6 -47.87 83.52 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.802 -178.076 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.2 mptp? -70.53 -37.98 74.15 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 120.764 0.316 . . . . 0.0 110.549 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.441 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -63.04 -49.82 73.09 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.395 178.645 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.2 m -62.47 -43.59 98.44 Favored 'General case' 0 N--CA 1.444 -0.751 0 CA-C-N 115.819 -0.628 . . . . 0.0 111.363 -177.529 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.77 -48.05 80.77 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 120.974 0.416 . . . . 0.0 110.86 178.615 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.55 -42.23 87.47 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.902 177.402 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.441 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 8.6 t0 -63.49 -43.61 96.73 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.682 -0.69 . . . . 0.0 111.574 -177.75 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.41 -36.39 78.04 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.155 179.616 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -80.55 -24.92 38.93 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 116.044 -0.525 . . . . 0.0 110.877 178.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.84 -32.2 52.02 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.611 -179.547 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -81.34 -4.24 55.09 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 121.318 0.58 . . . . 0.0 110.785 178.492 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.54 104.4 15.76 Favored 'General case' 0 C--N 1.317 -0.826 0 CA-C-N 115.355 -0.839 . . . . 0.0 110.103 178.473 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -100.46 -28.02 13.14 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 116.026 -0.534 . . . . 0.0 110.691 -179.592 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -134.61 23.62 3.68 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.656 -179.697 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.044 0 CA-C-O 118.823 -0.608 . . . . 0.0 110.086 179.806 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . 0.578 ' O ' ' HB2' ' A' ' 4' ' ' ASN . . . . . . . . 0 N--CA 1.479 1.559 0 N-CA-C 111.77 -0.532 . . . . 0.0 111.77 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.67 -9.9 58.98 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-O 121.219 0.533 . . . . 0.0 111.104 -179.448 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 7.4 ttm -94.66 12.91 26.05 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.358 177.003 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.578 ' HB2' ' O ' ' A' ' 1' ' ' GLY . 3.0 t-20 -73.16 150.69 41.96 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 115.768 -0.651 . . . . 0.0 111.264 -176.633 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.512 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -61.39 -47.39 93.84 Favored Pre-proline 0 C--N 1.325 -0.492 0 CA-C-N 115.633 -0.712 . . . . 0.0 112.064 177.255 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.512 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 65.7 Cg_exo -54.31 -37.65 88.66 Favored 'Trans proline' 0 C--N 1.356 0.951 0 C-N-CA 122.201 1.934 . . . . 0.0 112.726 176.223 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -65.12 -34.7 79.03 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-O 121.664 0.745 . . . . 0.0 110.475 178.731 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.437 HH11 ' HD3' ' A' ' 8' ' ' ARG . 11.9 mtt-85 -70.26 -17.52 63.12 Favored 'General case' 0 C--N 1.32 -0.691 0 CA-C-N 114.871 -1.059 . . . . 0.0 111.035 -179.83 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -72.4 -17.55 61.8 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.346 -0.388 . . . . 0.0 111.139 -178.559 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.09 -5.63 56.34 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 121.044 0.45 . . . . 0.0 110.67 177.704 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.72 -43.43 3.63 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.957 -0.565 . . . . 0.0 111.056 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.457 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.5 OUTLIER -61.59 -29.16 69.85 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.953 -0.567 . . . . 0.0 111.494 -178.722 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -64.98 -28.84 69.79 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 116.052 -0.522 . . . . 0.0 111.27 -177.929 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.454 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.9 -54.24 29.12 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 115.938 -0.574 . . . . 0.0 109.965 178.878 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.9 -29.11 68.12 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.371 177.689 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.457 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 2.2 t70 -63.8 -48.91 75.0 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.093 178.377 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.57 -35.89 79.9 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.352 -0.84 . . . . 0.0 110.874 179.149 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.454 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 31.5 mt -66.06 -42.02 90.02 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.711 179.289 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.21 -40.16 76.89 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 120.945 0.402 . . . . 0.0 110.617 177.278 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.5 -47.79 53.12 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.913 177.056 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.47 -40.23 90.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.257 -0.428 . . . . 0.0 111.542 -177.869 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -38.23 73.45 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 120.754 0.312 . . . . 0.0 110.85 -179.284 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.2 tttm -69.65 -39.33 77.16 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.293 -177.599 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 7.5 m -65.03 -45.33 85.91 Favored 'General case' 0 N--CA 1.438 -1.061 0 CA-C-N 115.771 -0.649 . . . . 0.0 111.42 175.584 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -37.74 83.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 121.164 0.507 . . . . 0.0 110.251 176.083 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.29 -41.93 84.58 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.629 177.704 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.2 t70 -58.98 -49.03 79.44 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.481 176.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.87 -32.27 73.89 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.123 -0.489 . . . . 0.0 111.244 178.327 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.4 -37.78 85.99 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.919 177.589 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.87 -37.52 81.91 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-O 121.175 0.512 . . . . 0.0 109.966 177.741 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -88.87 17.95 5.23 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.584 -0.735 . . . . 0.0 111.253 179.427 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -98.65 30.11 3.42 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-O 121.203 0.525 . . . . 0.0 111.601 -178.064 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -97.84 -39.93 8.77 Favored 'General case' 0 C--N 1.319 -0.717 0 N-CA-C 109.137 -0.69 . . . . 0.0 109.137 174.326 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -122.95 74.82 1.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.289 -0.869 . . . . 0.0 109.872 175.55 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.039 0 CA-C-O 118.53 -0.748 . . . . 0.0 110.505 -177.597 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.767 0 N-CA-C 111.861 -0.495 . . . . 0.0 111.861 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -78.79 55.39 1.7 Allowed 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.162 0.506 . . . . 0.0 111.631 -177.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -93.67 -14.43 26.4 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-O 121.696 0.76 . . . . 0.0 109.69 176.942 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.411 ' HB2' ' HD2' ' A' ' 6' ' ' PRO . 6.8 p-10 -85.66 152.08 23.38 Favored 'General case' 0 C--N 1.321 -0.648 0 CA-C-N 115.014 -0.993 . . . . 0.0 110.873 -179.113 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.562 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -58.52 -51.75 79.61 Favored Pre-proline 0 CA--C 1.539 0.534 0 CA-C-N 115.555 -0.748 . . . . 0.0 112.922 -177.842 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.562 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 74.0 Cg_exo -52.42 -40.2 71.86 Favored 'Trans proline' 0 C--N 1.357 0.987 0 C-N-CA 122.583 2.189 . . . . 0.0 113.461 -179.42 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.47 -32.54 68.41 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-O 121.211 0.529 . . . . 0.0 110.98 -179.642 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -73.46 -38.19 65.53 Favored 'General case' 0 C--N 1.318 -0.769 0 CA-C-N 115.741 -0.663 . . . . 0.0 110.364 177.012 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.79 -25.05 67.75 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.876 178.299 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -66.9 -23.3 65.98 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.857 -0.611 . . . . 0.0 111.182 177.851 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -106.87 11.13 30.34 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.881 -178.917 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.462 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -54.16 -51.61 63.76 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.61 -177.222 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -67.35 -29.87 69.53 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-O 121.15 0.5 . . . . 0.0 111.532 -177.233 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.418 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -70.01 -49.04 55.4 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.861 179.334 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.95 -29.11 67.27 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.262 176.736 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.462 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 1.1 t0 -62.74 -43.57 98.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.871 -0.604 . . . . 0.0 109.956 177.265 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.74 -45.26 75.5 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.296 -0.866 . . . . 0.0 110.145 177.525 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.537 ' HB3' ' HE2' ' A' ' 22' ' ' LYS . 17.9 mt -60.17 -47.08 87.46 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.62 -178.38 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.26 -44.96 72.28 Favored 'General case' 0 C--O 1.233 0.223 0 CA-C-O 120.883 0.373 . . . . 0.0 111.016 179.2 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.81 -47.79 50.79 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-N 115.789 -0.641 . . . . 0.0 111.362 179.012 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.43 -41.27 93.63 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.191 -0.458 . . . . 0.0 111.696 -176.789 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.537 ' HE2' ' HB3' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -69.1 -41.0 78.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.037 0.446 . . . . 0.0 110.203 -179.661 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 tttp -63.35 -44.11 95.76 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.447 178.254 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -66.56 -38.99 88.28 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.85 -0.614 . . . . 0.0 111.17 -179.22 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.92 -48.58 78.34 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.75 0.309 . . . . 0.0 110.716 175.733 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.42 -38.42 89.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.971 -0.559 . . . . 0.0 111.213 178.34 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.0 t0 -59.8 -55.49 33.56 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.956 178.924 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.64 -38.65 81.93 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.42 -179.174 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.28 -36.38 74.35 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.062 -0.517 . . . . 0.0 111.285 -178.236 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -65.44 -37.43 86.89 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.338 -0.392 . . . . 0.0 111.114 -178.85 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -86.79 0.87 54.01 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.375 -178.769 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.46 44.79 1.0 Allowed 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.902 -178.327 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.57 -58.99 5.93 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.335 -178.746 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -112.79 46.65 1.18 Allowed 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.463 -179.216 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.085 0 CA-C-O 118.063 -0.97 . . . . 0.0 110.208 -177.506 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.814 0 N-CA-C 112.127 -0.389 . . . . 0.0 112.127 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -81.19 55.77 2.64 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-O 120.89 0.376 . . . . 0.0 111.642 -178.673 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 4.0 tmm? -64.42 -59.25 4.57 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.884 -179.623 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -103.81 157.03 17.36 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.585 -177.746 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.409 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -60.63 -54.53 53.81 Favored Pre-proline 0 CA--C 1.537 0.454 0 CA-C-N 116.135 -0.484 . . . . 0.0 112.143 -179.844 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.409 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 51.3 Cg_endo -69.1 -16.3 40.22 Favored 'Trans proline' 0 C--N 1.356 0.955 0 C-N-CA 121.834 1.69 . . . . 0.0 112.003 179.41 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.14 -14.16 62.19 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.809 179.208 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -82.43 -30.18 30.25 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.049 176.38 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -83.15 -30.71 27.62 Favored 'General case' 0 C--N 1.324 -0.503 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.196 178.844 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -69.84 -9.1 53.54 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.457 -0.792 . . . . 0.0 111.291 178.834 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -96.01 11.27 34.65 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 115.965 -0.561 . . . . 0.0 111.113 -178.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 tttm -48.25 -73.77 0.04 OUTLIER 'General case' 0 N--CA 1.466 0.332 0 O-C-N 123.57 0.543 . . . . 0.0 112.161 -176.542 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -57.34 -31.61 65.9 Favored 'General case' 0 C--N 1.327 -0.389 0 N-CA-C 112.359 0.503 . . . . 0.0 112.359 -178.931 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.428 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.6 -49.93 73.27 Favored 'General case' 0 C--N 1.326 -0.441 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.657 179.744 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.44 -26.34 51.44 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.822 178.743 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -64.77 -45.29 86.99 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.314 179.479 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.74 -34.03 76.93 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.504 -0.771 . . . . 0.0 110.604 178.506 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.428 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 24.8 mt -66.9 -43.68 82.76 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.689 179.162 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.89 -40.14 79.55 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.535 176.785 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.5 -47.58 63.38 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.594 177.35 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.16 89.27 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.285 -179.514 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -34.09 76.48 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.923 0.392 . . . . 0.0 110.366 -179.736 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.44 -42.9 91.91 Favored 'General case' 0 CA--C 1.516 -0.365 0 CA-C-N 115.912 -0.585 . . . . 0.0 109.616 177.775 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 5.4 m -61.76 -48.32 81.23 Favored 'General case' 0 N--CA 1.44 -0.926 0 CA-C-N 115.411 -0.813 . . . . 0.0 111.441 177.089 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -53.68 -40.16 65.71 Favored 'General case' 0 C--O 1.233 0.197 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.002 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.33 -38.87 55.35 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.841 179.744 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -60.95 -41.22 95.88 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.634 -0.712 . . . . 0.0 111.287 -179.867 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.51 -38.67 90.82 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.607 178.423 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.67 -28.74 65.01 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.674 178.644 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.5 -20.95 63.71 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.882 178.27 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -80.94 -7.76 59.59 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.429 0.633 . . . . 0.0 110.625 177.888 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -101.06 75.21 1.65 Allowed 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.213 -0.903 . . . . 0.0 110.151 177.244 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -89.13 -38.9 13.97 Favored 'General case' 0 C--N 1.321 -0.647 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.532 -179.351 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -114.55 28.32 8.82 Favored 'General case' 0 C--N 1.324 -0.537 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.471 -179.831 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.951 0 CA-C-O 117.967 -1.016 . . . . 0.0 109.909 -179.08 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.691 0 N-CA-C 111.816 -0.514 . . . . 0.0 111.816 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -79.76 73.73 6.49 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-O 121.146 0.498 . . . . 0.0 110.711 -179.315 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.401 ' HA ' ' CZ ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -151.16 39.03 0.66 Allowed 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.202 -179.782 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.581 ' HB2' ' HB3' ' A' ' 7' ' ' ALA . 4.3 m120 -67.44 125.67 26.88 Favored 'General case' 0 C--N 1.318 -0.765 0 CA-C-N 115.212 -0.904 . . . . 0.0 111.04 -176.552 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.455 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -63.91 -51.5 63.62 Favored Pre-proline 0 CA--C 1.539 0.522 0 CA-C-N 115.796 -0.638 . . . . 0.0 112.286 -179.144 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.455 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 37.8 Cg_endo -66.83 -21.31 50.96 Favored 'Trans proline' 0 C--N 1.356 0.96 0 C-N-CA 121.818 1.679 . . . . 0.0 112.006 -179.006 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.581 ' HB3' ' HB2' ' A' ' 4' ' ' ASN . . . -79.34 -35.87 40.34 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-O 121.415 0.626 . . . . 0.0 110.344 177.15 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.401 ' CZ ' ' HA ' ' A' ' 3' ' ' MET . 0.0 OUTLIER -73.8 -29.68 62.3 Favored 'General case' 0 C--N 1.319 -0.748 0 CA-C-N 115.359 -0.837 . . . . 0.0 110.495 177.516 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -63.11 -22.02 66.58 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.981 -0.554 . . . . 0.0 111.085 178.276 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.77 -22.69 66.6 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.052 -0.522 . . . . 0.0 111.192 179.896 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -103.55 6.84 37.6 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-O 121.17 0.509 . . . . 0.0 110.789 179.315 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.3 tttm -99.94 -44.64 5.97 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.751 -179.279 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -35.54 -58.89 0.58 Allowed 'General case' 0 N--CA 1.47 0.536 0 N-CA-C 114.797 1.406 . . . . 0.0 114.797 -174.514 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.76 -45.66 81.7 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.962 0.411 . . . . 0.0 111.457 -173.55 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.07 -24.01 62.24 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.778 179.76 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -74.67 -38.9 62.3 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.321 -177.523 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -57.71 -44.21 85.78 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.046 175.852 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 85.8 mt -67.75 -40.78 84.08 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.66 -0.7 . . . . 0.0 110.708 178.598 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.79 -47.21 86.6 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.289 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.64 -42.83 77.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.854 179.887 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.52 -58.06 10.23 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.873 177.09 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -52.66 -39.71 62.12 Favored 'General case' 0 N--CA 1.465 0.3 0 N-CA-C 112.045 0.387 . . . . 0.0 112.045 177.47 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.63 -46.76 86.74 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.282 0.563 . . . . 0.0 110.007 179.283 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 17.4 m -64.08 -43.64 94.81 Favored 'General case' 0 N--CA 1.439 -0.986 0 CA-C-N 115.277 -0.874 . . . . 0.0 110.932 178.122 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -48.64 80.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.913 -0.585 . . . . 0.0 111.057 178.451 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.31 -36.67 83.53 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.566 178.833 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.2 t70 -61.95 -51.56 67.59 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.554 -0.748 . . . . 0.0 110.984 178.489 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.99 -40.67 94.37 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.88 -179.024 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.85 -36.44 83.93 Favored 'General case' 0 N--CA 1.453 -0.312 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.038 178.529 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.34 -35.77 54.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.394 -178.367 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -74.76 -5.73 44.99 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-O 121.231 0.539 . . . . 0.0 111.586 -177.363 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -84.94 63.34 8.03 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.543 179.69 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.05 133.79 37.15 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.688 -0.687 . . . . 0.0 110.588 -179.033 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 57.3 36.29 27.1 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.551 0.691 . . . . 0.0 110.794 -176.705 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.974 0 CA-C-N 115.686 -0.688 . . . . 0.0 109.685 -179.386 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.478 1.473 0 N-CA-C 111.817 -0.513 . . . . 0.0 111.817 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -23.0 65.11 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-O 121.02 0.438 . . . . 0.0 111.109 -178.547 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.7 tmm? -93.92 -5.44 47.83 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.913 -179.624 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 5.4 m120 -78.61 145.67 34.58 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-O 121.356 0.598 . . . . 0.0 111.595 -173.499 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.464 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -74.9 -53.61 2.96 Favored Pre-proline 0 C--N 1.321 -0.654 0 CA-C-N 115.439 -0.801 . . . . 0.0 111.743 177.789 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.464 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 38.1 Cg_endo -67.91 -11.96 33.76 Favored 'Trans proline' 0 C--N 1.355 0.912 0 C-N-CA 122.4 2.066 . . . . 0.0 112.96 -175.275 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.82 -29.07 68.9 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.41 0.624 . . . . 0.0 110.402 178.246 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -92.4 -11.48 34.76 Favored 'General case' 0 C--N 1.321 -0.668 0 CA-C-N 115.377 -0.828 . . . . 0.0 110.395 179.843 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.99 -14.27 61.0 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.95 -178.065 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -68.33 -24.44 64.82 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.95 178.267 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.25 -22.25 48.64 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.513 178.327 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.15 -41.75 76.88 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.143 179.661 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -56.9 -29.89 63.42 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.719 -0.673 . . . . 0.0 112.303 -178.59 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.27 -58.79 6.44 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 121.067 0.46 . . . . 0.0 110.293 178.124 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.36 -30.89 71.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.87 -0.605 . . . . 0.0 111.065 176.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.01 -34.84 78.61 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.535 179.908 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.9 -34.61 78.34 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.197 176.63 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 14.7 mt -69.63 -45.56 68.19 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.016 -0.538 . . . . 0.0 109.965 177.672 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.23 -43.56 74.66 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.472 175.81 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.47 -46.3 83.66 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.875 177.372 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.49 -41.63 97.57 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.457 -179.249 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.0 mptp? -68.47 -36.15 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 121.047 0.451 . . . . 0.0 110.251 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.3 ttmt -67.61 -42.98 81.54 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.268 176.836 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 6.5 m -61.29 -41.43 96.95 Favored 'General case' 0 N--CA 1.441 -0.913 0 CA-C-N 115.602 -0.726 . . . . 0.0 111.073 178.498 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.07 -44.06 97.95 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.843 175.742 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.91 -40.34 96.26 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.579 176.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -57.38 -50.04 74.25 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.413 177.003 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.94 -34.82 79.33 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.939 -0.573 . . . . 0.0 111.209 179.602 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.11 -39.46 86.67 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.816 179.112 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -76.02 -19.36 58.72 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.258 -0.428 . . . . 0.0 111.13 179.417 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -73.59 -16.85 61.23 Favored 'General case' 0 CA--C 1.518 -0.282 0 CA-C-O 121.465 0.65 . . . . 0.0 110.694 177.013 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.77 42.05 1.14 Allowed 'General case' 0 C--N 1.314 -0.935 0 CA-C-N 114.98 -1.009 . . . . 0.0 110.322 179.167 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.81 -48.68 68.2 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.239 179.649 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -110.97 64.01 0.61 Allowed 'General case' 0 C--N 1.322 -0.617 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.035 177.11 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.973 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.205 179.884 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.48 1.598 0 N-CA-C 111.836 -0.506 . . . . 0.0 111.836 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.736 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 0.8 OUTLIER -75.12 73.97 2.27 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-O 121.131 0.491 . . . . 0.0 111.431 -178.581 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.5 ttm -126.92 -47.9 1.5 Allowed 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.649 179.101 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.428 ' HB2' ' HD2' ' A' ' 6' ' ' PRO . 0.9 OUTLIER -76.06 171.09 15.05 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.421 -0.354 . . . . 0.0 110.969 -178.624 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.587 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -61.74 -52.5 68.44 Favored Pre-proline 0 CA--C 1.533 0.326 0 N-CA-C 112.337 0.495 . . . . 0.0 112.337 -177.744 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.587 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 84.0 Cg_exo -51.13 -33.77 45.12 Favored 'Trans proline' 0 C--N 1.36 1.162 0 C-N-CA 122.469 2.113 . . . . 0.0 112.67 177.049 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.736 ' HB1' ' HA ' ' A' ' 2' ' ' SER . . . -66.01 -15.64 63.2 Favored 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 115.879 -0.6 . . . . 0.0 112.044 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.421 HH11 ' HD3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -126.12 19.06 7.69 Favored 'General case' 0 C--N 1.322 -0.589 0 CA-C-O 120.954 0.407 . . . . 0.0 110.409 177.408 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -88.81 18.81 4.45 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.634 -174.483 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.6 -68.45 0.35 Allowed 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.799 0.333 . . . . 0.0 111.077 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -110.07 -17.4 13.58 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 116.509 -0.314 . . . . 0.0 111.541 -177.132 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.413 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -56.38 -59.48 4.9 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.316 -178.299 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -56.98 -33.99 67.65 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.208 -0.451 . . . . 0.0 112.036 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.54 -51.33 57.79 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.517 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.91 -30.55 69.91 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-O 121.171 0.51 . . . . 0.0 110.864 177.524 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.413 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.5 OUTLIER -69.55 -24.16 63.68 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.399 -179.892 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.18 -41.74 69.93 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.657 177.762 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.72 -35.02 74.68 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 109.862 178.704 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.15 -46.63 72.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.388 173.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.19 -42.56 83.96 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.944 177.182 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.98 -41.37 96.28 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.341 179.089 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HA ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -71.37 -39.54 71.19 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.056 0.455 . . . . 0.0 110.173 179.88 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.6 ttpt -60.29 -42.71 96.06 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.462 -0.79 . . . . 0.0 109.646 177.838 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 92.7 m -64.86 -46.49 81.63 Favored 'General case' 0 N--CA 1.434 -1.227 0 CA-C-N 115.014 -0.994 . . . . 0.0 111.643 178.22 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.11 -47.82 71.39 Favored 'General case' 0 C--O 1.237 0.41 0 CA-C-O 121.104 0.478 . . . . 0.0 110.775 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.19 -41.72 89.82 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.434 -0.803 . . . . 0.0 110.831 178.479 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.3 t70 -61.22 -49.39 77.32 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.71 -0.677 . . . . 0.0 111.335 -179.265 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.403 ' O ' ' HB2' ' A' ' 32' ' ' ALA . . . -61.44 -36.52 80.6 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.23 -176.138 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.88 -38.68 66.9 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.999 -179.591 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.05 -37.77 54.07 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.325 -177.354 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -90.57 17.85 6.99 Favored 'General case' 0 C--N 1.322 -0.629 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.182 -178.428 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 28' ' ' ALA . . . -96.06 61.19 2.09 Favored 'General case' 0 C--N 1.324 -0.511 0 CA-C-O 120.93 0.395 . . . . 0.0 110.374 177.433 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.1 -62.01 1.99 Allowed 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 120.99 0.424 . . . . 0.0 110.369 177.795 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -132.86 59.24 1.74 Allowed 'General case' 0 C--N 1.322 -0.612 0 CA-C-N 115.564 -0.743 . . . . 0.0 109.863 176.015 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.97 0 CA-C-O 118.319 -0.848 . . . . 0.0 110.495 -178.195 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.707 0 N-CA-C 111.799 -0.52 . . . . 0.0 111.799 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.71 54.96 2.24 Favored 'General case' 0 C--N 1.327 -0.395 0 CA-C-O 121.224 0.535 . . . . 0.0 111.468 -179.139 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -140.73 65.65 1.4 Allowed 'General case' 0 C--N 1.323 -0.557 0 CA-C-O 121.06 0.457 . . . . 0.0 110.038 178.895 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -91.73 109.02 20.33 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.225 179.881 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.513 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -58.56 -50.67 86.75 Favored Pre-proline 0 CA--C 1.539 0.522 0 CA-C-N 115.859 -0.61 . . . . 0.0 112.605 -179.149 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.513 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 31.1 Cg_endo -63.58 -25.93 69.59 Favored 'Trans proline' 0 C--N 1.356 0.968 0 C-N-CA 122.166 1.91 . . . . 0.0 112.263 -176.573 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.33 -21.01 59.9 Favored 'General case' 0 C--N 1.325 -0.493 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.983 -178.868 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.67 3.67 47.8 Favored 'General case' 0 C--N 1.321 -0.653 0 CA-C-N 115.789 -0.641 . . . . 0.0 111.371 -179.604 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -81.97 -28.77 32.49 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-O 121.025 0.44 . . . . 0.0 110.9 179.758 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -71.98 -12.32 61.18 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.993 -0.549 . . . . 0.0 110.884 -178.888 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.41 -26.97 67.08 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.955 -0.566 . . . . 0.0 111.08 178.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.531 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -63.51 -48.34 77.99 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.573 178.513 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.415 ' O ' ' HB3' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -74.87 -30.57 61.37 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 116.029 -0.532 . . . . 0.0 111.197 179.785 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.47 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.75 -53.91 34.27 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.301 176.349 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.55 -23.65 66.24 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.156 0.503 . . . . 0.0 110.273 177.07 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.531 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 26.4 t70 -63.24 -56.78 13.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.288 -0.869 . . . . 0.0 110.036 175.166 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.2 -38.48 91.22 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-N 115.014 -0.994 . . . . 0.0 110.857 -179.007 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.47 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 29.0 mt -63.73 -45.75 88.49 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.266 -179.202 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.37 -45.65 76.51 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 120.863 0.363 . . . . 0.0 110.816 -179.547 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.9 -50.67 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 115.835 -0.62 . . . . 0.0 111.195 179.662 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.74 -43.81 97.46 Favored 'General case' 0 N--CA 1.463 0.209 0 CA-C-N 116.204 -0.453 . . . . 0.0 112.027 -175.058 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.417 ' HE3' HD22 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -70.41 -29.6 66.26 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-O 120.856 0.36 . . . . 0.0 110.592 -177.893 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.1 tptp -68.35 -51.53 43.42 Favored 'General case' 0 CA--C 1.512 -0.498 0 CA-C-N 115.688 -0.687 . . . . 0.0 109.805 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.6 m -59.2 -46.05 89.46 Favored 'General case' 0 N--CA 1.439 -0.999 0 CA-C-N 115.615 -0.721 . . . . 0.0 112.26 178.378 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.07 -39.04 65.92 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.239 0.542 . . . . 0.0 110.762 176.834 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -77.21 -37.47 53.34 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.522 -0.763 . . . . 0.0 110.514 178.884 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -58.44 -43.29 88.73 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.314 -0.857 . . . . 0.0 111.319 179.635 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.78 -33.99 73.81 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.445 -179.644 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -80.83 -34.41 33.93 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-O 120.958 0.408 . . . . 0.0 110.89 178.632 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.69 -38.9 64.72 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.001 -0.545 . . . . 0.0 111.992 -176.305 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -82.23 -0.08 43.62 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.975 0.417 . . . . 0.0 111.934 -176.776 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.713 ' HB1' ' HB3' ' A' ' 35' ' ' ALA . . . -91.51 114.1 26.55 Favored 'General case' 0 C--N 1.317 -0.828 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.844 -178.108 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.79 125.78 34.17 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.49 179.412 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 63.97 31.38 13.75 Favored 'General case' 0 N--CA 1.464 0.255 0 O-C-N 123.63 0.581 . . . . 0.0 111.095 -179.704 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.713 ' HB3' ' HB1' ' A' ' 32' ' ' ALA . . . . . . . . 0 C--O 1.25 1.111 0 CA-C-O 118.247 -0.882 . . . . 0.0 110.28 -179.713 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.478 1.47 0 N-CA-C 111.854 -0.498 . . . . 0.0 111.854 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.1 m -156.98 163.36 39.2 Favored 'General case' 0 C--N 1.323 -0.569 0 N-CA-C 109.992 -0.373 . . . . 0.0 109.992 -179.793 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -71.11 -24.36 62.28 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-O 120.907 0.384 . . . . 0.0 111.16 -179.727 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 38.1 t30 -70.0 144.56 52.24 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.279 -176.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.411 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -61.07 -54.71 51.33 Favored Pre-proline 0 C--N 1.326 -0.443 0 N-CA-C 112.979 0.733 . . . . 0.0 112.979 -175.879 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.505 ' HA ' ' HB3' ' A' ' 9' ' ' ALA . 28.5 Cg_endo -66.07 -17.23 54.73 Favored 'Trans proline' 0 C--N 1.352 0.731 0 C-N-CA 122.109 1.873 . . . . 0.0 112.637 -176.045 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -72.84 -26.8 61.61 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-O 121.65 0.738 . . . . 0.0 110.307 176.655 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.7 mtp180 -90.97 -41.01 11.35 Favored 'General case' 0 C--N 1.318 -0.779 0 CA-C-N 114.907 -1.042 . . . . 0.0 109.458 176.342 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.505 ' HB3' ' HA ' ' A' ' 6' ' ' PRO . . . -65.86 -12.06 51.53 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.257 -0.883 . . . . 0.0 110.888 179.411 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.43 -26.96 67.12 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.735 174.865 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -81.61 -30.25 32.96 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 121.153 0.502 . . . . 0.0 110.366 176.655 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.69 -41.46 79.13 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.997 -179.096 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.433 ' HA ' ' HB3' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -44.27 -33.52 1.62 Allowed 'General case' 0 N--CA 1.467 0.39 0 N-CA-C 113.291 0.848 . . . . 0.0 113.291 -178.973 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.74 -63.61 1.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 CA-C-O 120.935 0.397 . . . . 0.0 110.576 179.733 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.39 -26.24 64.55 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-N 115.982 -0.554 . . . . 0.0 111.264 179.31 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.433 ' HB3' ' HA ' ' A' ' 13' ' ' THR . 30.8 t70 -68.68 -48.67 63.34 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.169 0.509 . . . . 0.0 110.622 -178.41 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.89 -40.72 96.38 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.411 -0.813 . . . . 0.0 110.311 178.068 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 47.4 mt -64.98 -41.47 95.41 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.989 178.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.8 -43.9 77.3 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.363 -0.38 . . . . 0.0 110.915 177.786 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.51 -46.06 64.42 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.895 178.741 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -59.86 -39.05 83.89 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.164 179.714 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.419 ' HD3' ' HA ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -74.84 -34.01 62.24 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.376 -0.374 . . . . 0.0 110.713 179.085 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.05 -48.01 75.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.332 177.78 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.3 m -64.6 -41.79 95.98 Favored 'General case' 0 N--CA 1.443 -0.814 0 CA-C-N 115.702 -0.681 . . . . 0.0 111.026 179.579 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.03 -44.83 96.82 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.03 0.443 . . . . 0.0 110.559 177.051 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.34 -43.18 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.805 176.118 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.41 -54.88 42.0 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.864 -179.596 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ALA . . . . . 0.437 ' O ' ' HB2' ' A' ' 32' ' ' ALA . . . -61.62 -38.1 86.4 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.476 -0.784 . . . . 0.0 111.365 -178.165 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.54 -38.79 67.91 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.538 -0.301 . . . . 0.0 111.5 -178.039 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.74 -30.36 67.94 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-O 120.79 0.328 . . . . 0.0 110.929 -178.366 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -101.2 18.04 20.93 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.989 179.626 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.437 ' HB2' ' O ' ' A' ' 28' ' ' ALA . . . -92.52 87.87 6.12 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-O 120.931 0.396 . . . . 0.0 111.656 -176.423 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.88 -35.68 17.6 Favored 'General case' 0 C--N 1.322 -0.607 0 N-CA-C 109.022 -0.732 . . . . 0.0 109.022 172.584 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -158.86 69.72 0.48 Allowed 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.275 -0.875 . . . . 0.0 109.863 176.173 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.022 0 CA-C-O 118.492 -0.766 . . . . 0.0 110.397 -177.172 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.484 1.841 0 N-CA-C 111.757 -0.537 . . . . 0.0 111.757 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.4 m -91.25 90.25 7.67 Favored 'General case' 0 C--N 1.324 -0.528 0 CA-C-O 120.93 0.395 . . . . 0.0 111.166 -179.09 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 35.2 ttp -100.83 -9.17 21.92 Favored 'General case' 0 C--N 1.321 -0.667 0 N-CA-C 109.108 -0.701 . . . . 0.0 109.108 173.042 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -67.82 127.81 34.18 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.098 -0.955 . . . . 0.0 110.561 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.52 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -60.72 -50.22 86.18 Favored Pre-proline 0 C--N 1.32 -0.684 0 CA-C-N 115.675 -0.693 . . . . 0.0 112.752 -178.873 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.52 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 8.3 Cg_exo -65.99 -15.81 50.13 Favored 'Trans proline' 0 C--N 1.357 0.979 0 C-N-CA 121.907 1.738 . . . . 0.0 112.54 -178.129 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -78.44 -10.73 59.82 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.309 0.576 . . . . 0.0 110.847 179.011 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.405 HH11 ' HD3' ' A' ' 8' ' ' ARG . 2.8 mtt-85 -103.1 0.79 32.41 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.702 -0.681 . . . . 0.0 110.792 179.748 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -70.66 -33.4 70.9 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 116.048 -0.524 . . . . 0.0 111.229 -176.747 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.4 -27.64 68.67 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.61 179.353 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -61.67 -36.54 81.13 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.371 -0.377 . . . . 0.0 111.05 -178.889 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.475 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -69.15 -44.92 71.33 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.634 -179.64 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -69.62 -26.11 64.28 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.752 -0.658 . . . . 0.0 111.105 179.907 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.461 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -63.76 -60.11 3.71 Favored 'General case' 0 C--N 1.329 -0.295 0 N-CA-C 110.083 -0.34 . . . . 0.0 110.083 175.546 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.408 ' HA ' HD12 ' A' ' 18' ' ' LEU . . . -62.94 -27.97 69.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.454 177.924 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.475 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 6.4 t70 -62.2 -58.01 9.35 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.505 -0.77 . . . . 0.0 110.452 177.161 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -60.37 -33.46 72.48 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.254 178.22 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.461 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 84.5 mt -65.07 -35.78 82.25 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.378 -0.374 . . . . 0.0 110.818 179.127 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.11 -42.81 99.2 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.806 177.066 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.91 -39.05 76.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.408 177.721 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.9 -60.35 3.84 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.666 176.788 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -50.49 -37.26 37.76 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.066 -0.516 . . . . 0.0 112.305 176.652 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.575 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -62.92 -55.08 29.11 Favored 'General case' 0 C--N 1.328 -0.343 0 N-CA-C 110.139 -0.319 . . . . 0.0 110.139 179.706 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -61.99 -42.19 98.87 Favored 'General case' 0 N--CA 1.443 -0.794 0 CA-C-N 115.64 -0.709 . . . . 0.0 111.004 179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.78 -52.57 64.9 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.994 -179.401 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.33 -37.08 86.0 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.689 179.237 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.575 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 2.2 t0 -63.69 -47.16 82.31 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.767 -178.939 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.17 -42.77 99.46 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.909 179.257 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.55 -34.1 77.15 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.336 -0.393 . . . . 0.0 111.277 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.6 -14.25 59.69 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.281 -179.235 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -78.53 -4.96 51.25 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.017 0.437 . . . . 0.0 111.424 -178.858 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -93.43 30.34 1.74 Allowed 'General case' 0 C--N 1.321 -0.639 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.724 -178.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.38 156.25 20.27 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.48 -0.782 . . . . 0.0 110.316 179.465 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 60.72 30.11 19.47 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.963 -177.109 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.037 0 CA-C-O 117.851 -1.071 . . . . 0.0 109.561 178.939 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.715 0 N-CA-C 111.514 -0.634 . . . . 0.0 111.514 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -83.41 -16.4 46.02 Favored 'General case' 0 C--N 1.325 -0.478 0 CA-C-O 120.72 0.295 . . . . 0.0 111.706 -175.235 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.35 41.29 1.11 Allowed 'General case' 0 C--O 1.237 0.397 0 CA-C-O 121.044 0.449 . . . . 0.0 111.485 -175.361 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 6.8 t30 -131.58 150.12 52.26 Favored 'General case' 0 N--CA 1.448 -0.554 0 CA-C-N 116.494 -0.321 . . . . 0.0 110.497 177.584 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.561 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -59.6 -51.58 80.11 Favored Pre-proline 0 C--N 1.325 -0.462 0 N-CA-C 112.824 0.676 . . . . 0.0 112.824 -175.717 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.561 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 72.0 Cg_exo -53.54 -36.95 82.19 Favored 'Trans proline' 0 C--N 1.357 1.026 0 C-N-CA 122.14 1.893 . . . . 0.0 112.926 -179.797 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -63.91 -38.3 90.57 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-O 121.177 0.513 . . . . 0.0 110.967 -179.541 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.87 -34.23 73.3 Favored 'General case' 0 C--N 1.318 -0.779 0 CA-C-N 115.392 -0.822 . . . . 0.0 110.477 -179.342 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.06 -46.7 22.77 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.589 -0.732 . . . . 0.0 111.15 -179.637 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.09 -35.09 80.05 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.262 -0.426 . . . . 0.0 111.564 -176.589 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.06 -6.62 59.56 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 120.92 0.391 . . . . 0.0 111.08 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.77 -65.62 0.99 Allowed 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.873 -178.636 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -47.82 -40.63 21.68 Favored 'General case' 0 N--CA 1.466 0.326 0 N-CA-C 112.722 0.638 . . . . 0.0 112.722 -176.488 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.08 -58.69 7.54 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.938 0.399 . . . . 0.0 110.981 -179.287 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.89 -25.79 63.87 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.87 -0.604 . . . . 0.0 111.794 179.293 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -68.44 -41.29 80.48 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-O 121.264 0.554 . . . . 0.0 110.488 -177.328 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.7 -37.29 87.07 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.489 -0.778 . . . . 0.0 110.43 177.229 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -69.4 -49.39 55.77 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.699 -0.682 . . . . 0.0 111.012 -178.298 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.79 -41.88 64.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.981 -0.554 . . . . 0.0 111.177 179.317 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -72.37 -47.09 52.14 Favored 'General case' 0 C--N 1.324 -0.503 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.089 178.567 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.96 -36.48 81.57 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.819 0.342 . . . . 0.0 111.728 -177.772 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.03 -40.88 68.12 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-O 120.893 0.378 . . . . 0.0 110.55 178.325 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.44 ' HA ' ' HE2' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -64.58 -40.27 95.25 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.139 179.17 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 13.1 m -60.11 -42.18 94.17 Favored 'General case' 0 N--CA 1.44 -0.969 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.065 176.617 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.52 -45.69 82.54 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.619 178.219 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.24 -40.43 93.99 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.473 176.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 11.5 t70 -54.82 -49.59 70.64 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.381 176.756 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -61.73 -37.61 84.85 Favored 'General case' 0 C--N 1.323 -0.585 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.121 -179.451 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.8 -39.58 66.56 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.01 -178.814 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -74.99 -14.37 60.61 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.964 -179.343 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -92.26 4.99 52.15 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 120.993 0.425 . . . . 0.0 110.719 178.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.48 41.46 1.17 Allowed 'General case' 0 C--N 1.32 -0.692 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.638 179.434 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.42 -46.33 20.09 Favored 'General case' 0 C--N 1.325 -0.495 0 CA-C-N 116.025 -0.534 . . . . 0.0 110.138 -179.717 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -137.27 21.91 2.98 Favored 'General case' 0 C--N 1.324 -0.502 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.275 176.936 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.085 0 CA-C-N 115.485 -0.779 . . . . 0.0 109.915 -178.796 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.657 0 N-CA-C 112.053 -0.419 . . . . 0.0 112.053 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -80.15 56.99 2.58 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-O 121.238 0.542 . . . . 0.0 110.795 179.299 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -94.5 1.22 55.73 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.828 -176.78 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.462 ' HB3' ' HD2' ' A' ' 6' ' ' PRO . 5.6 m120 -76.05 163.96 26.61 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.823 -0.626 . . . . 0.0 111.105 -176.459 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.457 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -57.81 -52.71 72.4 Favored Pre-proline 0 CA--C 1.538 0.484 0 N-CA-C 112.956 0.724 . . . . 0.0 112.956 -176.591 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.462 ' HD2' ' HB3' ' A' ' 4' ' ' ASN . 33.5 Cg_endo -66.79 -17.73 52.37 Favored 'Trans proline' 0 C--N 1.349 0.573 0 C-N-CA 122.022 1.815 . . . . 0.0 112.182 -177.63 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -78.7 -19.6 52.06 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.396 0.617 . . . . 0.0 110.493 178.768 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 72.5 mtt-85 -90.52 -25.25 20.35 Favored 'General case' 0 C--N 1.32 -0.71 0 CA-C-N 115.444 -0.798 . . . . 0.0 109.718 176.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.48 -19.93 65.4 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.648 -0.706 . . . . 0.0 110.663 178.215 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -69.26 -15.74 63.43 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.121 178.539 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -101.78 -3.62 27.76 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.431 -0.35 . . . . 0.0 111.032 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.72 -40.19 65.86 Favored 'General case' 0 C--O 1.234 0.237 0 CA-C-N 116.152 -0.476 . . . . 0.0 111.537 -177.455 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -49.53 -32.77 13.11 Favored 'General case' 0 C--O 1.234 0.266 0 N-CA-C 113.233 0.827 . . . . 0.0 113.233 -178.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.469 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -61.25 -61.51 2.5 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-O 120.812 0.339 . . . . 0.0 110.897 -177.307 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.79 -21.44 64.33 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.337 -0.392 . . . . 0.0 111.022 179.522 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -45.34 64.47 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.106 -0.497 . . . . 0.0 109.958 -177.788 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.22 -38.27 84.98 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.688 -0.687 . . . . 0.0 110.52 176.849 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.469 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 14.8 mt -63.99 -38.74 92.17 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.591 178.933 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -51.35 -52.61 44.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.116 176.166 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.42 -39.86 92.64 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.154 179.584 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.68 -39.78 95.18 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.919 0.39 . . . . 0.0 111.299 -179.485 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 mptp? -74.12 -39.46 63.34 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 120.962 0.411 . . . . 0.0 110.234 178.931 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -45.9 90.62 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.751 177.111 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -35.92 82.14 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.988 178.443 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -47.12 86.41 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.047 0.451 . . . . 0.0 110.252 175.787 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.74 -35.91 82.06 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 115.747 -0.66 . . . . 0.0 111.125 176.48 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -57.18 -41.74 79.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.038 178.849 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -56.52 -47.95 78.25 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.861 175.752 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.06 -26.67 64.13 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-O 121.139 0.495 . . . . 0.0 111.134 179.487 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.82 -22.16 65.18 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.955 178.273 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -81.73 -2.83 52.0 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.208 0.527 . . . . 0.0 111.267 -179.534 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -96.79 72.64 2.61 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.2 -179.89 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.73 -46.53 81.85 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.113 0.483 . . . . 0.0 111.299 -178.312 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -135.39 45.04 2.51 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.867 -0.606 . . . . 0.0 109.92 177.18 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.07 0 CA-C-O 118.176 -0.916 . . . . 0.0 110.125 -177.297 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.484 1.86 0 N-CA-C 112.322 -0.311 . . . . 0.0 112.322 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.13 90.22 6.3 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-O 120.988 0.423 . . . . 0.0 110.924 -177.702 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -124.47 14.05 8.83 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.069 178.683 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -82.6 155.81 24.24 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.434 -0.803 . . . . 0.0 111.254 -176.623 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.49 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -59.91 -51.03 83.57 Favored Pre-proline 0 C--N 1.326 -0.456 0 CA-C-N 115.767 -0.651 . . . . 0.0 112.02 177.211 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.49 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 32.8 Cg_endo -64.78 -23.32 62.87 Favored 'Trans proline' 0 C--N 1.355 0.901 0 C-N-CA 121.76 1.64 . . . . 0.0 111.299 178.58 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.63 -40.41 80.34 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.392 176.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.7 mtm180 -69.8 -44.77 69.36 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 115.174 -0.921 . . . . 0.0 110.21 177.425 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.6 -44.05 93.52 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.579 -0.737 . . . . 0.0 111.024 179.758 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.82 -52.03 58.97 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.908 178.554 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -55.72 -38.61 69.99 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 116.208 -0.451 . . . . 0.0 112.117 -175.397 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.442 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 4.4 tmtt? -75.02 -62.18 1.64 Allowed 'General case' 0 C--N 1.326 -0.423 0 CA-C-O 120.608 0.242 . . . . 0.0 111.195 -179.815 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -67.99 -27.78 66.86 Favored 'General case' 0 C--N 1.327 -0.384 0 N-CA-C 113.287 0.847 . . . . 0.0 113.287 -171.733 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.476 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -64.67 -50.38 67.28 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.983 0.42 . . . . 0.0 109.897 179.841 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.35 -29.03 63.42 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.411 177.329 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.442 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 2.3 t0 -65.45 -44.44 87.22 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.369 179.692 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.67 -35.77 75.43 Favored 'General case' 0 N--CA 1.451 -0.41 0 CA-C-N 115.715 -0.675 . . . . 0.0 109.98 178.531 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.476 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 31.0 mt -61.76 -46.72 88.36 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.453 178.295 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.49 -53.02 51.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.734 -0.666 . . . . 0.0 111.073 178.914 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.06 -48.49 62.63 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.757 -177.555 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.36 -47.38 84.43 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.401 -0.363 . . . . 0.0 111.948 -175.644 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.82 -37.61 73.22 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 120.722 0.296 . . . . 0.0 110.476 -177.339 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 tttt -61.86 -50.8 70.77 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.576 177.063 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -59.27 -38.83 81.11 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.18 -178.681 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.27 -48.55 81.26 Favored 'General case' 0 C--O 1.233 0.232 0 CA-C-O 121.14 0.495 . . . . 0.0 110.941 177.463 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.21 -41.06 81.89 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.848 177.804 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -61.67 -51.63 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.749 -0.66 . . . . 0.0 111.852 -178.107 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.69 -28.43 69.94 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 121.099 0.476 . . . . 0.0 111.015 -178.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -79.0 -31.75 44.91 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.691 177.34 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -74.51 -36.95 63.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 121.144 0.497 . . . . 0.0 110.252 -179.848 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -86.84 14.09 7.8 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.549 -0.751 . . . . 0.0 110.833 178.318 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.12 30.2 3.9 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.329 0.585 . . . . 0.0 110.948 179.841 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -88.87 -58.26 2.61 Favored 'General case' 0 C--N 1.32 -0.676 0 CA-C-N 115.723 -0.671 . . . . 0.0 109.198 176.887 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -86.8 66.29 9.38 Favored 'General case' 0 C--N 1.324 -0.518 0 CA-C-N 115.491 -0.777 . . . . 0.0 109.62 174.67 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.048 0 CA-C-N 115.472 -0.785 . . . . 0.0 111.016 -177.016 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.74 0 N-CA-C 111.987 -0.445 . . . . 0.0 111.987 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -76.92 89.7 3.51 Favored 'General case' 0 C--N 1.324 -0.5 0 CA-C-O 120.861 0.362 . . . . 0.0 110.411 178.683 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.3 ttm -95.59 -20.88 18.62 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-N 116.413 -0.358 . . . . 0.0 111.247 -176.859 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 49.4 t30 -61.58 131.98 51.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.084 0.469 . . . . 0.0 111.027 -179.654 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.523 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -77.82 -48.61 2.16 Favored Pre-proline 0 C--N 1.319 -0.719 0 CA-C-N 115.549 -0.751 . . . . 0.0 112.061 -176.831 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.533 ' HA ' ' HB2' ' A' ' 9' ' ' ALA . 32.2 Cg_exo -55.24 -12.29 5.3 Favored 'Trans proline' 0 C--N 1.363 1.306 0 C-N-CA 122.435 2.09 . . . . 0.0 113.483 178.272 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.71 -19.56 64.37 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-O 121.209 0.528 . . . . 0.0 110.923 177.285 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 8.9 mtp180 -116.67 7.45 13.54 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.634 179.803 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.533 ' HB2' ' HA ' ' A' ' 6' ' ' PRO . . . -59.52 -35.98 75.22 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.352 -0.386 . . . . 0.0 111.89 -173.802 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.07 -36.55 72.97 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.273 -0.421 . . . . 0.0 111.366 179.599 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.666 ' HA ' ' HB3' ' A' ' 15' ' ' ALA . . . -94.62 -22.69 18.01 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 116.409 -0.36 . . . . 0.0 111.198 -178.216 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -84.99 -34.87 22.29 Favored 'General case' 0 C--N 1.324 -0.539 0 N-CA-C 111.993 0.368 . . . . 0.0 111.993 -176.288 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -110.84 -57.76 2.19 Favored 'General case' 0 C--N 1.322 -0.598 0 N-CA-C 112.344 0.498 . . . . 0.0 112.344 179.733 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.65 -60.98 2.35 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-O 120.836 0.351 . . . . 0.0 111.808 -174.494 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.666 ' HB3' ' HA ' ' A' ' 11' ' ' ALA . . . -64.88 -24.05 67.42 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.429 -179.641 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -72.01 -44.22 63.79 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.885 0.374 . . . . 0.0 110.674 -179.83 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -59.13 -50.67 73.15 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.441 179.007 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.452 ' O ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 mt -64.11 -34.78 78.83 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.796 -0.638 . . . . 0.0 111.328 -178.867 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.17 -53.62 54.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 120.748 0.308 . . . . 0.0 110.949 179.574 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.58 -42.29 67.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.044 -0.525 . . . . 0.0 111.275 -179.458 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -45.22 92.73 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.526 -176.813 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.37 -33.27 67.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.597 -0.274 . . . . 0.0 110.405 -178.839 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -63.07 -47.95 80.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.548 176.738 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -65.27 -40.65 94.2 Favored 'General case' 0 N--CA 1.445 -0.688 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.545 179.13 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.12 -51.13 70.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 120.837 0.351 . . . . 0.0 110.773 176.874 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -59.55 -40.7 88.13 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.793 177.518 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -59.44 -54.57 45.15 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.762 178.917 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.97 -35.26 80.11 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.825 -0.625 . . . . 0.0 111.331 -178.295 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.82 -39.41 83.93 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-O 120.729 0.3 . . . . 0.0 110.787 178.74 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.18 -30.68 68.94 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.063 179.735 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -100.18 17.9 20.05 Favored 'General case' 0 C--N 1.325 -0.5 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.335 -179.481 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -90.55 48.08 1.5 Allowed 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 120.7 0.286 . . . . 0.0 111.339 -177.632 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.22 -46.2 18.33 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-O 121.148 0.499 . . . . 0.0 110.278 177.6 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -122.6 83.15 2.07 Favored 'General case' 0 C--N 1.324 -0.536 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.507 178.729 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.05 0 CA-C-O 118.251 -0.881 . . . . 0.0 110.148 -179.035 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 CA--C 1.531 0.241 0 N-CA-C 113.167 0.803 . . . . 0.0 113.167 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.57 -55.22 21.87 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-O 120.805 0.336 . . . . 0.0 110.541 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.78 -23.46 64.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.079 177.515 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -70.74 -44.94 65.76 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.109 0.48 . . . . 0.0 110.386 -179.748 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.38 -40.29 95.99 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.314 178.562 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 56.2 mt -66.7 -41.4 88.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.612 179.457 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.64 -45.73 77.58 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.072 177.79 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.68 -45.67 74.55 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.906 178.629 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.12 -44.12 97.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.938 -0.574 . . . . 0.0 111.316 -179.014 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mptp? -68.05 -40.13 82.88 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 121.04 0.448 . . . . 0.0 110.545 -178.637 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.449 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 13.7 tptt -61.42 -56.21 22.78 Favored 'General case' 0 CA--C 1.512 -0.501 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.028 179.729 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 3.0 m -61.71 -39.77 92.66 Favored 'General case' 0 N--CA 1.437 -1.109 0 CA-C-N 115.202 -0.908 . . . . 0.0 112.107 -176.9 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.59 -52.37 65.97 Favored 'General case' 0 C--O 1.233 0.229 0 CA-C-O 120.994 0.426 . . . . 0.0 110.594 179.07 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.33 -33.75 75.89 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.979 178.008 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.449 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.8 OUTLIER -58.09 -50.13 74.52 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.611 177.245 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 CA-C-N 115.755 -0.657 . . . . 0.0 111.209 178.388 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.467 0.378 0 N-CA-C 113.27 0.841 . . . . 0.0 113.27 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.456 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.61 -51.09 68.66 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 120.813 0.34 . . . . 0.0 111.093 -179.336 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.3 -28.41 67.14 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.761 -179.188 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -68.31 -43.32 77.88 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 115.73 -0.668 . . . . 0.0 109.947 -179.927 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.35 -37.61 74.66 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.363 178.171 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.456 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 13.9 mt -62.15 -50.75 70.62 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.935 179.172 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.507 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -53.39 -41.71 66.19 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.42 178.751 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.36 -42.37 71.89 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.801 0.334 . . . . 0.0 111.047 179.292 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.34 -43.61 97.23 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.072 179.702 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -69.82 -40.82 75.66 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.037 -178.789 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.507 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -55.86 -57.11 13.42 Favored 'General case' 0 C--O 1.222 -0.369 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.501 175.21 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -57.9 -38.45 75.86 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.638 -0.71 . . . . 0.0 111.494 -178.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.34 -51.42 67.71 Favored 'General case' 0 C--O 1.233 0.235 0 CA-C-O 120.968 0.414 . . . . 0.0 110.853 177.536 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.93 -34.5 78.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.637 177.511 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -60.45 -39.23 86.78 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.748 177.244 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.39 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.737 177.017 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 121.099 0.476 . . . . 0.0 111.483 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.22 -54.44 29.38 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.209 178.796 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.65 -26.34 66.17 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.577 177.711 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -67.53 -49.54 62.89 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 115.736 -0.665 . . . . 0.0 110.59 179.544 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.96 -33.14 75.33 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.461 178.442 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 69.8 mt -68.49 -42.27 78.88 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.862 178.897 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.03 -43.26 77.65 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-O 120.861 0.362 . . . . 0.0 110.762 179.04 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.98 -48.31 63.45 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.814 178.316 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.02 -43.19 99.25 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.497 -178.442 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -70.36 -33.49 71.5 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 120.842 0.353 . . . . 0.0 110.62 -179.004 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttpp -68.16 -46.22 71.38 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.549 178.618 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -65.53 -40.24 92.7 Favored 'General case' 0 N--CA 1.44 -0.927 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.128 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.18 -46.85 87.32 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.002 0.429 . . . . 0.0 110.517 175.495 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.15 -38.11 89.87 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.096 177.295 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -62.09 -52.87 62.15 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.864 178.186 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.413 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.359 -179.099 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 CA--C 1.532 0.253 0 N-CA-C 112.182 0.438 . . . . 0.0 112.182 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.27 -57.51 7.38 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.928 0.394 . . . . 0.0 110.533 176.114 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.27 -27.88 67.57 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.668 177.427 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.7 -38.34 86.55 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.724 179.062 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.15 -35.29 80.64 Favored 'General case' 0 CA--C 1.518 -0.262 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.225 177.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 11.8 mt -68.13 -44.27 76.48 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.001 177.726 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.0 -45.19 87.21 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.722 177.009 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.11 -43.44 92.03 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.949 177.573 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.43 -44.72 95.76 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.262 -0.427 . . . . 0.0 111.304 -179.679 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.31 -33.67 63.27 Favored 'General case' 0 N--CA 1.45 -0.46 0 CA-C-O 120.793 0.33 . . . . 0.0 110.556 -177.731 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -46.04 83.76 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.149 -0.478 . . . . 0.0 109.892 173.654 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -60.6 -35.13 75.36 Favored 'General case' 0 N--CA 1.449 -0.476 0 CA-C-N 115.687 -0.688 . . . . 0.0 110.894 178.665 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -52.71 64.11 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 120.865 0.364 . . . . 0.0 110.769 175.311 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.12 -37.67 88.21 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.481 178.052 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -58.5 -50.55 73.35 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.458 -0.792 . . . . 0.0 110.83 177.395 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.035 -179.884 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 CA--C 1.536 0.413 0 N-CA-C 113.636 0.976 . . . . 0.0 113.636 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.03 -55.12 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-O 121.206 0.527 . . . . 0.0 110.534 179.38 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.72 -22.13 66.07 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.621 -0.718 . . . . 0.0 111.358 177.562 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -66.55 -43.53 84.84 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-O 121.227 0.537 . . . . 0.0 110.089 -178.772 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.53 -39.63 94.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.476 178.841 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 50.5 mt -68.72 -43.99 74.8 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.627 -178.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.441 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -55.78 -40.96 73.36 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.156 -0.475 . . . . 0.0 111.187 179.16 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.48 35.42 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.314 -0.403 . . . . 0.0 111.331 178.748 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.51 -42.8 98.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.327 -0.397 . . . . 0.0 111.681 -177.224 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.16 -31.23 65.76 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.892 0.377 . . . . 0.0 110.181 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.441 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 2.9 tmtm? -62.25 -48.55 79.47 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.345 176.715 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . 0.59 ' HA ' ' HB2' ' A' ' 27' ' ' ASP . 0.5 OUTLIER -65.03 -32.68 74.52 Favored 'General case' 0 C--N 1.325 -0.497 0 CA-C-N 115.972 -0.558 . . . . 0.0 111.348 178.366 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -53.08 61.1 Favored 'General case' 0 C--O 1.233 0.226 0 CA-C-O 121.008 0.433 . . . . 0.0 110.193 174.625 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.55 -33.72 74.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.633 176.609 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.59 ' HB2' ' HA ' ' A' ' 24' ' ' THR . 0.4 OUTLIER -58.09 -52.75 64.22 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.74 177.081 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.406 0 CA-C-N 115.665 -0.698 . . . . 0.0 111.123 -179.684 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.4 m . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.575 0.226 . . . . 0.0 111.368 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.43 -66.35 0.6 Allowed 'General case' 0 C--N 1.328 -0.344 0 N-CA-C 111.928 0.344 . . . . 0.0 111.928 -174.034 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.47 -27.21 68.33 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.105 0.479 . . . . 0.0 110.82 -179.129 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -70.23 -45.08 67.25 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.667 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.05 -31.31 72.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.547 178.262 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.448 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 15.3 mt -64.33 -39.97 94.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.533 177.286 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.77 -38.95 83.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.487 177.73 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.46 -41.83 72.29 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.588 178.319 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.45 -40.03 96.04 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.028 178.569 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.448 ' HD3' ' O ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.47 -31.87 67.64 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.448 178.619 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.38 -43.56 97.25 Favored 'General case' 0 CA--C 1.517 -0.289 0 N-CA-C 109.461 -0.57 . . . . 0.0 109.461 176.744 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 79.0 m -57.89 -47.79 81.74 Favored 'General case' 0 N--CA 1.439 -0.982 0 CA-C-N 115.263 -0.88 . . . . 0.0 111.231 174.902 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.13 89.34 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.045 178.545 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.99 -40.52 91.27 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.734 178.292 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -58.16 -51.41 69.85 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.699 177.757 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.375 0 CA-C-N 115.661 -0.699 . . . . 0.0 111.104 178.64 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.235 0.299 0 N-CA-C 112.439 0.533 . . . . 0.0 112.439 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.09 -53.45 37.95 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.259 -177.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.34 -28.87 68.33 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.601 -179.861 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -65.65 -49.37 68.9 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.405 178.142 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.37 -47.01 68.53 Favored 'General case' 0 C--N 1.325 -0.479 0 CA-C-N 115.463 -0.79 . . . . 0.0 111.023 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 32.3 mt -68.17 -29.59 68.5 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.057 -0.52 . . . . 0.0 111.815 -176.135 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.23 -45.3 87.96 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.24 0.543 . . . . 0.0 110.068 174.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.97 -41.02 68.21 Favored 'General case' 0 N--CA 1.451 -0.409 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.658 177.813 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.6 -47.87 83.52 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.802 -178.076 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.2 mptp? -70.53 -37.98 74.15 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 120.764 0.316 . . . . 0.0 110.549 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.441 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -63.04 -49.82 73.09 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.395 178.645 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.2 m -62.47 -43.59 98.44 Favored 'General case' 0 N--CA 1.444 -0.751 0 CA-C-N 115.819 -0.628 . . . . 0.0 111.363 -177.529 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.77 -48.05 80.77 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 120.974 0.416 . . . . 0.0 110.86 178.615 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.55 -42.23 87.47 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.902 177.402 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.441 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 8.6 t0 -63.49 -43.61 96.73 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.682 -0.69 . . . . 0.0 111.574 -177.75 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.482 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.155 179.616 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 CA-C-O 120.897 0.38 . . . . 0.0 111.27 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.454 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.9 -54.24 29.12 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 115.938 -0.574 . . . . 0.0 109.965 178.878 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.9 -29.11 68.12 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.371 177.689 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -63.8 -48.91 75.0 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.093 178.377 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.57 -35.89 79.9 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.352 -0.84 . . . . 0.0 110.874 179.149 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.454 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 31.5 mt -66.06 -42.02 90.02 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.711 179.289 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.21 -40.16 76.89 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 120.945 0.402 . . . . 0.0 110.617 177.278 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.5 -47.79 53.12 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.913 177.056 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.47 -40.23 90.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.257 -0.428 . . . . 0.0 111.542 -177.869 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -38.23 73.45 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 120.754 0.312 . . . . 0.0 110.85 -179.284 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.2 tttm -69.65 -39.33 77.16 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.293 -177.599 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 7.5 m -65.03 -45.33 85.91 Favored 'General case' 0 N--CA 1.438 -1.061 0 CA-C-N 115.771 -0.649 . . . . 0.0 111.42 175.584 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -37.74 83.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 121.164 0.507 . . . . 0.0 110.251 176.083 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.29 -41.93 84.58 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.629 177.704 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.2 t70 -58.98 -49.03 79.44 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.481 176.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.359 0 CA-C-N 116.123 -0.489 . . . . 0.0 111.244 178.327 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.233 0.222 0 CA-C-O 121.15 0.5 . . . . 0.0 111.532 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.418 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -70.01 -49.04 55.4 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.861 179.334 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.95 -29.11 67.27 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.262 176.736 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -62.74 -43.57 98.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.871 -0.604 . . . . 0.0 109.956 177.265 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.74 -45.26 75.5 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.296 -0.866 . . . . 0.0 110.145 177.525 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.537 ' HB3' ' HE2' ' A' ' 22' ' ' LYS . 17.9 mt -60.17 -47.08 87.46 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.62 -178.38 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.26 -44.96 72.28 Favored 'General case' 0 C--O 1.233 0.223 0 CA-C-O 120.883 0.373 . . . . 0.0 111.016 179.2 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.81 -47.79 50.79 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-N 115.789 -0.641 . . . . 0.0 111.362 179.012 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.43 -41.27 93.63 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.191 -0.458 . . . . 0.0 111.696 -176.789 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.537 ' HE2' ' HB3' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -69.1 -41.0 78.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.037 0.446 . . . . 0.0 110.203 -179.661 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 tttp -63.35 -44.11 95.76 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.447 178.254 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -66.56 -38.99 88.28 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.85 -0.614 . . . . 0.0 111.17 -179.22 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.92 -48.58 78.34 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.75 0.309 . . . . 0.0 110.716 175.733 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.42 -38.42 89.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.971 -0.559 . . . . 0.0 111.213 178.34 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.0 t0 -59.8 -55.49 33.56 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.956 178.924 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.42 -179.174 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.232 0.154 0 N-CA-C 112.359 0.503 . . . . 0.0 112.359 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.428 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.6 -49.93 73.27 Favored 'General case' 0 C--N 1.326 -0.441 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.657 179.744 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.44 -26.34 51.44 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.822 178.743 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -64.77 -45.29 86.99 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.314 179.479 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.74 -34.03 76.93 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.504 -0.771 . . . . 0.0 110.604 178.506 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.428 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 24.8 mt -66.9 -43.68 82.76 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.689 179.162 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.89 -40.14 79.55 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.535 176.785 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.5 -47.58 63.38 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.594 177.35 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.16 89.27 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.285 -179.514 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -34.09 76.48 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.923 0.392 . . . . 0.0 110.366 -179.736 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.44 -42.9 91.91 Favored 'General case' 0 CA--C 1.516 -0.365 0 CA-C-N 115.912 -0.585 . . . . 0.0 109.616 177.775 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 5.4 m -61.76 -48.32 81.23 Favored 'General case' 0 N--CA 1.44 -0.926 0 CA-C-N 115.411 -0.813 . . . . 0.0 111.441 177.089 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -53.68 -40.16 65.71 Favored 'General case' 0 C--O 1.233 0.197 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.002 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.33 -38.87 55.35 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.841 179.744 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -60.95 -41.22 95.88 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.634 -0.712 . . . . 0.0 111.287 -179.867 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.366 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.607 178.423 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.47 0.536 0 N-CA-C 114.797 1.406 . . . . 0.0 114.797 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.76 -45.66 81.7 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.962 0.411 . . . . 0.0 111.457 -173.55 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.07 -24.01 62.24 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.778 179.76 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -74.67 -38.9 62.3 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.321 -177.523 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -57.71 -44.21 85.78 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.046 175.852 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 85.8 mt -67.75 -40.78 84.08 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.66 -0.7 . . . . 0.0 110.708 178.598 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.79 -47.21 86.6 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.289 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.64 -42.83 77.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.854 179.887 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.52 -58.06 10.23 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.873 177.09 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -52.66 -39.71 62.12 Favored 'General case' 0 N--CA 1.465 0.3 0 N-CA-C 112.045 0.387 . . . . 0.0 112.045 177.47 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.63 -46.76 86.74 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.282 0.563 . . . . 0.0 110.007 179.283 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 17.4 m -64.08 -43.64 94.81 Favored 'General case' 0 N--CA 1.439 -0.986 0 CA-C-N 115.277 -0.874 . . . . 0.0 110.932 178.122 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -48.64 80.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.913 -0.585 . . . . 0.0 111.057 178.451 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.31 -36.67 83.53 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.566 178.833 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.2 t70 -61.95 -51.56 67.59 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.554 -0.748 . . . . 0.0 110.984 178.489 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.88 -179.024 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 CA--C 1.528 0.12 0 N-CA-C 112.303 0.483 . . . . 0.0 112.303 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.27 -58.79 6.44 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 121.067 0.46 . . . . 0.0 110.293 178.124 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.36 -30.89 71.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.87 -0.605 . . . . 0.0 111.065 176.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.01 -34.84 78.61 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.535 179.908 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.9 -34.61 78.34 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.197 176.63 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 14.7 mt -69.63 -45.56 68.19 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.016 -0.538 . . . . 0.0 109.965 177.672 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.23 -43.56 74.66 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.472 175.81 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.47 -46.3 83.66 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.875 177.372 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.49 -41.63 97.57 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.457 -179.249 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.0 mptp? -68.47 -36.15 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 121.047 0.451 . . . . 0.0 110.251 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.3 ttmt -67.61 -42.98 81.54 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.268 176.836 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 6.5 m -61.29 -41.43 96.95 Favored 'General case' 0 N--CA 1.441 -0.913 0 CA-C-N 115.602 -0.726 . . . . 0.0 111.073 178.498 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.07 -44.06 97.95 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.843 175.742 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.91 -40.34 96.26 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.579 176.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -57.38 -50.04 74.25 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.413 177.003 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 115.939 -0.573 . . . . 0.0 111.209 179.602 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.232 0.17 0 CA-C-O 120.914 0.388 . . . . 0.0 112.036 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.54 -51.33 57.79 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.517 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.91 -30.55 69.91 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-O 121.171 0.51 . . . . 0.0 110.864 177.524 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -69.55 -24.16 63.68 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.399 -179.892 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.18 -41.74 69.93 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.657 177.762 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.72 -35.02 74.68 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 109.862 178.704 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.15 -46.63 72.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.388 173.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.19 -42.56 83.96 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.944 177.182 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.98 -41.37 96.28 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.341 179.089 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HA ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -71.37 -39.54 71.19 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.056 0.455 . . . . 0.0 110.173 179.88 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.6 ttpt -60.29 -42.71 96.06 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.462 -0.79 . . . . 0.0 109.646 177.838 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 92.7 m -64.86 -46.49 81.63 Favored 'General case' 0 N--CA 1.434 -1.227 0 CA-C-N 115.014 -0.994 . . . . 0.0 111.643 178.22 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.11 -47.82 71.39 Favored 'General case' 0 C--O 1.237 0.41 0 CA-C-O 121.104 0.478 . . . . 0.0 110.775 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.19 -41.72 89.82 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.434 -0.803 . . . . 0.0 110.831 178.479 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.3 t70 -61.22 -49.39 77.32 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.71 -0.677 . . . . 0.0 111.335 -179.265 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.23 -176.138 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.415 ' O ' ' HB3' ' A' ' 16' ' ' ASP . 0.2 OUTLIER . . . . . 0 N--CA 1.451 -0.381 0 CA-C-O 120.83 0.348 . . . . 0.0 111.197 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.47 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.75 -53.91 34.27 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.301 176.349 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.55 -23.65 66.24 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.156 0.503 . . . . 0.0 110.273 177.07 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . 0.415 ' HB3' ' O ' ' A' ' 13' ' ' THR . 26.4 t70 -63.24 -56.78 13.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.288 -0.869 . . . . 0.0 110.036 175.166 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.2 -38.48 91.22 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-N 115.014 -0.994 . . . . 0.0 110.857 -179.007 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.47 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 29.0 mt -63.73 -45.75 88.49 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.266 -179.202 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.37 -45.65 76.51 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 120.863 0.363 . . . . 0.0 110.816 -179.547 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.9 -50.67 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 115.835 -0.62 . . . . 0.0 111.195 179.662 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.74 -43.81 97.46 Favored 'General case' 0 N--CA 1.463 0.209 0 CA-C-N 116.204 -0.453 . . . . 0.0 112.027 -175.058 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.417 ' HE3' HD22 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -70.41 -29.6 66.26 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-O 120.856 0.36 . . . . 0.0 110.592 -177.893 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.1 tptp -68.35 -51.53 43.42 Favored 'General case' 0 CA--C 1.512 -0.498 0 CA-C-N 115.688 -0.687 . . . . 0.0 109.805 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.6 m -59.2 -46.05 89.46 Favored 'General case' 0 N--CA 1.439 -0.999 0 CA-C-N 115.615 -0.721 . . . . 0.0 112.26 178.378 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.07 -39.04 65.92 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.239 0.542 . . . . 0.0 110.762 176.834 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -77.21 -37.47 53.34 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.522 -0.763 . . . . 0.0 110.514 178.884 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -58.44 -43.29 88.73 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.314 -0.857 . . . . 0.0 111.319 179.635 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.445 -179.644 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.433 ' HA ' ' HB3' ' A' ' 16' ' ' ASP . 0.2 OUTLIER . . . . . 0 N--CA 1.467 0.39 0 N-CA-C 113.291 0.848 . . . . 0.0 113.291 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.74 -63.61 1.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 CA-C-O 120.935 0.397 . . . . 0.0 110.576 179.733 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.39 -26.24 64.55 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-N 115.982 -0.554 . . . . 0.0 111.264 179.31 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . 0.433 ' HB3' ' HA ' ' A' ' 13' ' ' THR . 30.8 t70 -68.68 -48.67 63.34 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.169 0.509 . . . . 0.0 110.622 -178.41 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.89 -40.72 96.38 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.411 -0.813 . . . . 0.0 110.311 178.068 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 47.4 mt -64.98 -41.47 95.41 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.989 178.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.8 -43.9 77.3 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.363 -0.38 . . . . 0.0 110.915 177.786 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.51 -46.06 64.42 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.895 178.741 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -59.86 -39.05 83.89 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.164 179.714 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.419 ' HD3' ' HA ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -74.84 -34.01 62.24 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.376 -0.374 . . . . 0.0 110.713 179.085 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.05 -48.01 75.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.332 177.78 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.3 m -64.6 -41.79 95.98 Favored 'General case' 0 N--CA 1.443 -0.814 0 CA-C-N 115.702 -0.681 . . . . 0.0 111.026 179.579 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.03 -44.83 96.82 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.03 0.443 . . . . 0.0 110.559 177.051 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.34 -43.18 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.805 176.118 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.41 -54.88 42.0 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.864 -179.596 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 CA-C-N 115.476 -0.784 . . . . 0.0 111.365 -178.165 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.455 -0.191 0 CA-C-O 120.685 0.279 . . . . 0.0 111.105 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.461 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -63.76 -60.11 3.71 Favored 'General case' 0 C--N 1.329 -0.295 0 N-CA-C 110.083 -0.34 . . . . 0.0 110.083 175.546 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.408 ' HA ' HD12 ' A' ' 18' ' ' LEU . . . -62.94 -27.97 69.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.454 177.924 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 6.4 t70 -62.2 -58.01 9.35 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.505 -0.77 . . . . 0.0 110.452 177.161 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -60.37 -33.46 72.48 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.254 178.22 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.461 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 84.5 mt -65.07 -35.78 82.25 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.378 -0.374 . . . . 0.0 110.818 179.127 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.11 -42.81 99.2 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.806 177.066 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.91 -39.05 76.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.408 177.721 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.9 -60.35 3.84 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.666 176.788 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -50.49 -37.26 37.76 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.066 -0.516 . . . . 0.0 112.305 176.652 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.575 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -62.92 -55.08 29.11 Favored 'General case' 0 C--N 1.328 -0.343 0 N-CA-C 110.139 -0.319 . . . . 0.0 110.139 179.706 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -61.99 -42.19 98.87 Favored 'General case' 0 N--CA 1.443 -0.794 0 CA-C-N 115.64 -0.709 . . . . 0.0 111.004 179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.78 -52.57 64.9 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.994 -179.401 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.33 -37.08 86.0 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.689 179.237 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.575 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 2.2 t0 -63.69 -47.16 82.31 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.767 -178.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.403 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.909 179.257 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.466 0.326 0 N-CA-C 112.722 0.638 . . . . 0.0 112.722 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.08 -58.69 7.54 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.938 0.399 . . . . 0.0 110.981 -179.287 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.89 -25.79 63.87 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.87 -0.604 . . . . 0.0 111.794 179.293 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -68.44 -41.29 80.48 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-O 121.264 0.554 . . . . 0.0 110.488 -177.328 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.7 -37.29 87.07 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.489 -0.778 . . . . 0.0 110.43 177.229 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -69.4 -49.39 55.77 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.699 -0.682 . . . . 0.0 111.012 -178.298 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.79 -41.88 64.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.981 -0.554 . . . . 0.0 111.177 179.317 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -72.37 -47.09 52.14 Favored 'General case' 0 C--N 1.324 -0.503 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.089 178.567 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.96 -36.48 81.57 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.819 0.342 . . . . 0.0 111.728 -177.772 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.03 -40.88 68.12 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-O 120.893 0.378 . . . . 0.0 110.55 178.325 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.44 ' HA ' ' HE2' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -64.58 -40.27 95.25 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.139 179.17 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 13.1 m -60.11 -42.18 94.17 Favored 'General case' 0 N--CA 1.44 -0.969 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.065 176.617 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.52 -45.69 82.54 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.619 178.219 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.24 -40.43 93.99 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.473 176.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 11.5 t70 -54.82 -49.59 70.64 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.381 176.756 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.585 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.121 -179.451 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.234 0.266 0 N-CA-C 113.233 0.827 . . . . 0.0 113.233 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.469 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -61.25 -61.51 2.5 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-O 120.812 0.339 . . . . 0.0 110.897 -177.307 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.79 -21.44 64.33 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.337 -0.392 . . . . 0.0 111.022 179.522 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -45.34 64.47 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.106 -0.497 . . . . 0.0 109.958 -177.788 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.22 -38.27 84.98 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.688 -0.687 . . . . 0.0 110.52 176.849 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.469 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 14.8 mt -63.99 -38.74 92.17 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.591 178.933 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -51.35 -52.61 44.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.116 176.166 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.42 -39.86 92.64 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.154 179.584 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.68 -39.78 95.18 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.919 0.39 . . . . 0.0 111.299 -179.485 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 mptp? -74.12 -39.46 63.34 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 120.962 0.411 . . . . 0.0 110.234 178.931 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -45.9 90.62 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.751 177.111 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -35.92 82.14 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.988 178.443 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -47.12 86.41 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.047 0.451 . . . . 0.0 110.252 175.787 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.74 -35.91 82.06 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 115.747 -0.66 . . . . 0.0 111.125 176.48 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -57.18 -41.74 79.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.038 178.849 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.861 175.752 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 CA--C 1.531 0.242 0 N-CA-C 113.287 0.847 . . . . 0.0 113.287 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.476 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -64.67 -50.38 67.28 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.983 0.42 . . . . 0.0 109.897 179.841 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.35 -29.03 63.42 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.411 177.329 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -65.45 -44.44 87.22 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.369 179.692 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.67 -35.77 75.43 Favored 'General case' 0 N--CA 1.451 -0.41 0 CA-C-N 115.715 -0.675 . . . . 0.0 109.98 178.531 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.476 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 31.0 mt -61.76 -46.72 88.36 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.453 178.295 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.49 -53.02 51.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.734 -0.666 . . . . 0.0 111.073 178.914 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.06 -48.49 62.63 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.757 -177.555 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.36 -47.38 84.43 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.401 -0.363 . . . . 0.0 111.948 -175.644 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.82 -37.61 73.22 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 120.722 0.296 . . . . 0.0 110.476 -177.339 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 tttt -61.86 -50.8 70.77 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.576 177.063 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -59.27 -38.83 81.11 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.18 -178.681 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.27 -48.55 81.26 Favored 'General case' 0 C--O 1.233 0.232 0 CA-C-O 121.14 0.495 . . . . 0.0 110.941 177.463 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.21 -41.06 81.89 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.848 177.804 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -61.67 -51.63 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.749 -0.66 . . . . 0.0 111.852 -178.107 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.4 0 CA-C-O 121.099 0.476 . . . . 0.0 111.015 -178.995 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.455 -0.202 0 N-CA-C 112.344 0.498 . . . . 0.0 112.344 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.65 -60.98 2.35 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-O 120.836 0.351 . . . . 0.0 111.808 -174.494 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.88 -24.05 67.42 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.429 -179.641 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -72.01 -44.22 63.79 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.885 0.374 . . . . 0.0 110.674 -179.83 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -59.13 -50.67 73.15 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.441 179.007 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.452 ' O ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 mt -64.11 -34.78 78.83 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.796 -0.638 . . . . 0.0 111.328 -178.867 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.17 -53.62 54.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 120.748 0.308 . . . . 0.0 110.949 179.574 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.58 -42.29 67.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.044 -0.525 . . . . 0.0 111.275 -179.458 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -45.22 92.73 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.526 -176.813 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.37 -33.27 67.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.597 -0.274 . . . . 0.0 110.405 -178.839 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -63.07 -47.95 80.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.548 176.738 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -65.27 -40.65 94.2 Favored 'General case' 0 N--CA 1.445 -0.688 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.545 179.13 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.12 -51.13 70.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 120.837 0.351 . . . . 0.0 110.773 176.874 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -59.55 -40.7 88.13 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.793 177.518 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -59.44 -54.57 45.15 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.762 178.917 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 115.825 -0.625 . . . . 0.0 111.331 -178.295 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.676 0 N-CA-C 112.04 -0.424 . . . . 0.0 112.04 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -128.5 86.99 2.52 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-O 121.036 0.446 . . . . 0.0 110.76 -177.104 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -124.73 16.49 8.73 Favored 'General case' 0 C--N 1.321 -0.633 0 CA-C-O 121.441 0.639 . . . . 0.0 109.713 177.83 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -84.28 -179.66 7.25 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.1 -0.955 . . . . 0.0 111.165 -175.912 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.488 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -61.21 -51.1 80.8 Favored Pre-proline 0 C--N 1.328 -0.369 0 N-CA-C 112.806 0.669 . . . . 0.0 112.806 -179.313 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.488 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 34.7 Cg_endo -64.88 -24.39 61.05 Favored 'Trans proline' 0 C--N 1.354 0.841 0 C-N-CA 122.016 1.811 . . . . 0.0 111.898 -178.593 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.47 -28.19 60.92 Favored 'General case' 0 C--N 1.323 -0.577 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.536 178.651 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -82.11 -19.59 39.81 Favored 'General case' 0 C--N 1.319 -0.738 0 CA-C-N 115.049 -0.978 . . . . 0.0 110.49 -178.638 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -68.8 -18.14 64.14 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.11 -0.495 . . . . 0.0 111.644 -178.445 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.27 -21.14 58.75 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-O 121.04 0.448 . . . . 0.0 111.062 179.635 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -93.0 11.25 28.13 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.962 -178.233 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.01 -64.68 0.75 Allowed 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.7 -0.682 . . . . 0.0 111.533 -177.828 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -50.15 -34.25 21.71 Favored 'General case' 0 CA--C 1.531 0.241 0 N-CA-C 113.167 0.803 . . . . 0.0 113.167 -179.051 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.57 -55.22 21.87 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-O 120.805 0.336 . . . . 0.0 110.541 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.78 -23.46 64.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.079 177.515 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -70.74 -44.94 65.76 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.109 0.48 . . . . 0.0 110.386 -179.748 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.38 -40.29 95.99 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.314 178.562 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 56.2 mt -66.7 -41.4 88.08 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.612 179.457 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.64 -45.73 77.58 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.072 177.79 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.68 -45.67 74.55 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.906 178.629 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.12 -44.12 97.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.938 -0.574 . . . . 0.0 111.316 -179.014 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mptp? -68.05 -40.13 82.88 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 121.04 0.448 . . . . 0.0 110.545 -178.637 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.449 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 13.7 tptt -61.42 -56.21 22.78 Favored 'General case' 0 CA--C 1.512 -0.501 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.028 179.729 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 3.0 m -61.71 -39.77 92.66 Favored 'General case' 0 N--CA 1.437 -1.109 0 CA-C-N 115.202 -0.908 . . . . 0.0 112.107 -176.9 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.59 -52.37 65.97 Favored 'General case' 0 C--O 1.233 0.229 0 CA-C-O 120.994 0.426 . . . . 0.0 110.594 179.07 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.33 -33.75 75.89 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.979 178.008 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.449 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.8 OUTLIER -58.09 -50.13 74.52 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.611 177.245 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -66.72 -36.0 81.45 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 115.755 -0.657 . . . . 0.0 111.209 178.388 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -69.34 -36.18 76.65 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 121.113 0.482 . . . . 0.0 110.676 -179.778 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.45 -37.41 87.43 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.583 177.699 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -85.12 13.23 6.48 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.77 -0.65 . . . . 0.0 111.128 179.446 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -102.38 31.05 4.21 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.734 176.198 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -89.37 -32.24 17.39 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-O 121.168 0.509 . . . . 0.0 110.158 -178.903 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -103.35 62.02 0.78 Allowed 'General case' 0 C--N 1.322 -0.615 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.139 175.335 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.951 0 CA-C-N 115.668 -0.697 . . . . 0.0 110.167 -179.148 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.73 0 N-CA-C 111.934 -0.466 . . . . 0.0 111.934 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -78.83 -23.04 45.31 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-O 120.939 0.399 . . . . 0.0 110.926 -178.221 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.5 tpt -88.9 62.37 6.33 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-O 121.463 0.649 . . . . 0.0 109.799 178.696 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 -126.45 156.37 40.75 Favored 'General case' 0 C--N 1.32 -0.698 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.262 -179.125 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.453 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -62.46 -55.17 41.98 Favored Pre-proline 0 CA--C 1.537 0.447 0 N-CA-C 112.537 0.569 . . . . 0.0 112.537 -177.552 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.453 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 35.9 Cg_endo -68.31 -23.34 38.65 Favored 'Trans proline' 0 C--N 1.351 0.708 0 C-N-CA 121.718 1.612 . . . . 0.0 112.152 -178.276 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.3 -27.71 67.4 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 121.245 0.545 . . . . 0.0 110.69 179.636 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 12.9 mtm180 -91.3 -39.55 11.99 Favored 'General case' 0 C--N 1.318 -0.764 0 CA-C-N 115.551 -0.749 . . . . 0.0 110.199 176.742 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.37 -31.51 69.29 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.038 -0.528 . . . . 0.0 111.705 -178.405 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -66.02 -23.16 66.51 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.087 -0.506 . . . . 0.0 111.754 -179.65 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -108.85 -13.88 14.68 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 121.211 0.529 . . . . 0.0 110.909 179.496 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.1 tttt -76.97 -42.34 39.37 Favored 'General case' 0 C--N 1.323 -0.562 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.055 -178.72 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -42.5 -46.63 4.88 Favored 'General case' 0 N--CA 1.467 0.378 0 N-CA-C 113.27 0.841 . . . . 0.0 113.27 -177.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.456 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.61 -51.09 68.66 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 120.813 0.34 . . . . 0.0 111.093 -179.336 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.3 -28.41 67.14 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.761 -179.188 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -68.31 -43.32 77.88 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 115.73 -0.668 . . . . 0.0 109.947 -179.927 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.35 -37.61 74.66 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.363 178.171 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.456 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 13.9 mt -62.15 -50.75 70.62 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.935 179.172 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.507 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -53.39 -41.71 66.19 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.42 178.751 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.36 -42.37 71.89 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-O 120.801 0.334 . . . . 0.0 111.047 179.292 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.34 -43.61 97.23 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.072 179.702 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptm? -69.82 -40.82 75.66 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.037 -178.789 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.507 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -55.86 -57.11 13.42 Favored 'General case' 0 C--O 1.222 -0.369 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.501 175.21 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -57.9 -38.45 75.86 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.638 -0.71 . . . . 0.0 111.494 -178.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.34 -51.42 67.71 Favored 'General case' 0 C--O 1.233 0.235 0 CA-C-O 120.968 0.414 . . . . 0.0 110.853 177.536 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.93 -34.5 78.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.637 177.511 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -60.45 -39.23 86.78 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.748 177.244 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -61.01 -46.15 91.93 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.737 177.017 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.56 -34.0 77.22 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.889 177.274 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -75.88 -13.22 60.26 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-N 115.891 -0.595 . . . . 0.0 111.072 179.196 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -88.92 3.22 52.16 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 121.373 0.606 . . . . 0.0 110.567 178.788 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -83.88 71.44 10.47 Favored 'General case' 0 C--N 1.322 -0.622 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.207 178.541 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.8 138.31 50.26 Favored 'General case' 0 C--N 1.322 -0.6 0 CA-C-N 115.649 -0.705 . . . . 0.0 110.304 178.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 69.04 24.55 6.16 Favored 'General case' 0 N--CA 1.464 0.244 0 O-C-N 123.892 0.745 . . . . 0.0 111.102 -177.428 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.08 0 CA-C-O 118.212 -0.899 . . . . 0.0 109.977 176.152 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.737 0 N-CA-C 111.901 -0.48 . . . . 0.0 111.901 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.14 91.71 0.37 Allowed 'General case' 0 C--N 1.326 -0.451 0 CA-C-O 121.063 0.459 . . . . 0.0 110.686 178.178 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -159.81 40.59 0.19 Allowed 'General case' 0 C--N 1.324 -0.536 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.425 -177.01 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 13.6 t-20 -76.85 146.9 37.44 Favored 'General case' 0 C--N 1.322 -0.626 0 CA-C-N 115.8 -0.637 . . . . 0.0 111.05 -179.075 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.51 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -61.45 -48.93 89.42 Favored Pre-proline 0 C--N 1.325 -0.487 0 CA-C-N 115.589 -0.732 . . . . 0.0 112.721 -177.437 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.51 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 80.9 Cg_exo -49.38 -38.51 43.18 Favored 'Trans proline' 0 C--N 1.362 1.255 0 C-N-CA 122.529 2.153 . . . . 0.0 113.264 177.501 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -62.94 -31.63 72.76 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-O 121.313 0.578 . . . . 0.0 111.173 179.506 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.4 mmt180 -85.66 -35.2 21.06 Favored 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 115.673 -0.694 . . . . 0.0 110.044 179.007 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.499 ' O ' ' HB2' ' A' ' 12' ' ' LYS . . . -64.15 -28.04 69.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.794 -0.639 . . . . 0.0 111.232 178.843 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.22 -31.66 72.94 Favored 'General case' 0 C--N 1.325 -0.489 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.685 175.645 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -89.6 9.9 25.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.087 -177.594 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.499 ' HB2' ' O ' ' A' ' 9' ' ' ALA . 0.0 OUTLIER -59.21 -36.67 75.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.794 177.786 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -71.33 -28.16 63.89 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.893 -0.594 . . . . 0.0 111.483 -177.691 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.22 -54.44 29.38 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.209 178.796 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.65 -26.34 66.17 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.577 177.711 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.492 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.5 OUTLIER -67.53 -49.54 62.89 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 115.736 -0.665 . . . . 0.0 110.59 179.544 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.96 -33.14 75.33 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.461 178.442 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 69.8 mt -68.49 -42.27 78.88 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.862 178.897 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.03 -43.26 77.65 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-O 120.861 0.362 . . . . 0.0 110.762 179.04 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.98 -48.31 63.45 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.814 178.316 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.02 -43.19 99.25 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.497 -178.442 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -70.36 -33.49 71.5 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 120.842 0.353 . . . . 0.0 110.62 -179.004 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.2 ttpp -68.16 -46.22 71.38 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.549 178.618 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -65.53 -40.24 92.7 Favored 'General case' 0 N--CA 1.44 -0.927 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.128 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.18 -46.85 87.32 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.002 0.429 . . . . 0.0 110.517 175.495 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.15 -38.11 89.87 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.096 177.295 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.6 t0 -62.09 -52.87 62.15 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.864 178.186 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.86 -38.99 83.73 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.359 -179.099 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -71.38 -31.97 67.93 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.346 -0.388 . . . . 0.0 111.189 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.22 -33.73 73.76 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.341 -0.391 . . . . 0.0 111.307 -178.444 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -94.44 10.07 35.9 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.018 -178.814 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -91.8 61.39 4.15 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.62 -179.276 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.81 -28.9 60.91 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.786 178.836 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -119.37 66.18 0.79 Allowed 'General case' 0 C--N 1.327 -0.407 0 CA-C-O 120.992 0.425 . . . . 0.0 110.475 179.464 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.97 0 CA-C-N 115.771 -0.65 . . . . 0.0 109.747 -179.301 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.794 0 N-CA-C 111.676 -0.57 . . . . 0.0 111.676 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.1 m 59.79 -135.51 0.78 Allowed 'General case' 0 C--O 1.237 0.438 0 C-N-CA 122.6 0.36 . . . . 0.0 111.062 177.232 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 61.1 38.53 17.0 Favored 'General case' 0 N--CA 1.465 0.289 0 CA-C-O 121.255 0.55 . . . . 0.0 110.854 -179.048 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -114.66 147.07 40.12 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.522 -0.763 . . . . 0.0 110.519 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.532 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -57.44 -50.14 89.83 Favored Pre-proline 0 CA--C 1.538 0.483 0 N-CA-C 112.803 0.668 . . . . 0.0 112.803 -178.307 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.532 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 83.9 Cg_exo -47.26 -34.84 19.1 Favored 'Trans proline' 0 C--N 1.36 1.15 0 C-N-CA 122.685 2.257 . . . . 0.0 114.021 177.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.99 -35.75 80.64 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-O 121.22 0.533 . . . . 0.0 111.314 -178.939 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 47.6 mtm105 -79.56 -21.39 45.18 Favored 'General case' 0 C--N 1.317 -0.842 0 CA-C-N 115.701 -0.681 . . . . 0.0 110.134 179.398 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -92.71 19.58 7.35 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.727 178.77 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -54.57 -25.26 25.06 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.894 -0.593 . . . . 0.0 112.196 -177.485 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -58.76 -40.54 84.19 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.142 0.496 . . . . 0.0 110.361 175.906 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.5 tmtt? -80.23 -42.67 22.8 Favored 'General case' 0 C--N 1.323 -0.558 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.166 179.359 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -60.37 -21.86 62.62 Favored 'General case' 0 CA--C 1.532 0.253 0 CA-C-N 116.014 -0.539 . . . . 0.0 112.182 -178.907 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.27 -57.51 7.38 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.928 0.394 . . . . 0.0 110.533 176.114 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.27 -27.88 67.57 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.668 177.427 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.7 -38.34 86.55 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.724 179.062 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.15 -35.29 80.64 Favored 'General case' 0 CA--C 1.518 -0.262 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.225 177.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 11.8 mt -68.13 -44.27 76.48 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.001 177.726 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.0 -45.19 87.21 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.722 177.009 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.11 -43.44 92.03 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.949 177.573 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.43 -44.72 95.76 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.262 -0.427 . . . . 0.0 111.304 -179.679 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.31 -33.67 63.27 Favored 'General case' 0 N--CA 1.45 -0.46 0 CA-C-O 120.793 0.33 . . . . 0.0 110.556 -177.731 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.78 -46.04 83.76 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.149 -0.478 . . . . 0.0 109.892 173.654 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -60.6 -35.13 75.36 Favored 'General case' 0 N--CA 1.449 -0.476 0 CA-C-N 115.687 -0.688 . . . . 0.0 110.894 178.665 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -52.71 64.11 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 120.865 0.364 . . . . 0.0 110.769 175.311 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.12 -37.67 88.21 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.481 178.052 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -58.5 -50.55 73.35 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.458 -0.792 . . . . 0.0 110.83 177.395 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.88 -30.08 71.2 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.035 -179.884 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -77.61 -30.75 52.49 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 121.187 0.518 . . . . 0.0 110.52 176.585 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -72.3 -36.34 68.9 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.793 179.376 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -88.26 6.6 36.17 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.166 0.508 . . . . 0.0 111.131 179.182 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -96.79 66.75 2.26 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.7 179.667 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -76.13 -37.54 57.92 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.495 179.084 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -146.62 70.25 1.21 Allowed 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 115.418 -0.81 . . . . 0.0 110.249 178.397 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.919 0 CA-C-O 118.659 -0.686 . . . . 0.0 110.651 -178.298 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.504 0 N-CA-C 112.065 -0.414 . . . . 0.0 112.065 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.73 86.57 1.68 Allowed 'General case' 0 C--N 1.327 -0.412 0 CA-C-O 121.303 0.573 . . . . 0.0 110.906 179.533 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -159.47 -49.78 0.06 Allowed 'General case' 0 C--N 1.321 -0.634 0 CA-C-N 115.488 -0.778 . . . . 0.0 109.586 178.355 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -102.65 114.98 29.67 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.27 179.704 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.574 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -59.79 -52.61 72.55 Favored Pre-proline 0 C--N 1.323 -0.548 0 CA-C-N 115.823 -0.626 . . . . 0.0 112.13 -179.091 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.574 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 88.1 Cg_exo -49.42 -39.3 44.52 Favored 'Trans proline' 0 C--N 1.359 1.083 0 C-N-CA 122.665 2.243 . . . . 0.0 113.511 -178.122 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -64.76 -17.9 64.58 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 116.183 -0.462 . . . . 0.0 112.051 -176.705 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -122.46 3.89 9.65 Favored 'General case' 0 C--N 1.321 -0.654 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.752 -179.81 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.617 ' HA ' ' HB2' ' A' ' 12' ' ' LYS . . . -105.89 18.15 22.56 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.79 -176.43 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.67 -45.96 91.77 Favored 'General case' 0 C--N 1.327 -0.378 0 N-CA-C 111.866 0.321 . . . . 0.0 111.866 -175.669 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.98 10.7 20.54 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 120.967 0.413 . . . . 0.0 110.686 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.617 ' HB2' ' HA ' ' A' ' 9' ' ' ALA . 0.0 OUTLIER -59.02 -49.28 78.49 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.708 -0.678 . . . . 0.0 111.871 -175.191 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -48.08 -36.77 13.76 Favored 'General case' 0 CA--C 1.536 0.413 0 N-CA-C 113.636 0.976 . . . . 0.0 113.636 -176.256 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.03 -55.12 28.39 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-O 121.206 0.527 . . . . 0.0 110.534 179.38 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.72 -22.13 66.07 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.621 -0.718 . . . . 0.0 111.358 177.562 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -66.55 -43.53 84.84 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-O 121.227 0.537 . . . . 0.0 110.089 -178.772 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.53 -39.63 94.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.476 178.841 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 50.5 mt -68.72 -43.99 74.8 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.627 -178.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.441 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -55.78 -40.96 73.36 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.156 -0.475 . . . . 0.0 111.187 179.16 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.48 35.42 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.314 -0.403 . . . . 0.0 111.331 178.748 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.51 -42.8 98.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.327 -0.397 . . . . 0.0 111.681 -177.224 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -72.16 -31.23 65.76 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.892 0.377 . . . . 0.0 110.181 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.441 ' HB2' ' O ' ' A' ' 19' ' ' ALA . 2.9 tmtm? -62.25 -48.55 79.47 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.345 176.715 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . 0.59 ' HA ' ' HB2' ' A' ' 27' ' ' ASP . 0.5 OUTLIER -65.03 -32.68 74.52 Favored 'General case' 0 C--N 1.325 -0.497 0 CA-C-N 115.972 -0.558 . . . . 0.0 111.348 178.366 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -53.08 61.1 Favored 'General case' 0 C--O 1.233 0.226 0 CA-C-O 121.008 0.433 . . . . 0.0 110.193 174.625 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.55 -33.72 74.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.633 176.609 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.59 ' HB2' ' HA ' ' A' ' 24' ' ' THR . 0.4 OUTLIER -58.09 -52.75 64.22 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.74 177.081 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -66.76 -35.78 80.9 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 115.665 -0.698 . . . . 0.0 111.123 -179.684 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.33 -39.84 85.86 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.995 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -66.68 -34.53 78.07 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.843 179.415 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -77.66 -5.38 50.24 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-O 121.206 0.527 . . . . 0.0 111.623 -177.806 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -87.83 44.38 1.19 Allowed 'General case' 0 C--N 1.319 -0.725 0 CA-C-N 115.751 -0.658 . . . . 0.0 110.78 -179.514 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.41 -65.61 0.94 Allowed 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.746 -179.057 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -128.73 22.61 5.85 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 115.804 -0.635 . . . . 0.0 109.859 178.741 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.977 0 CA-C-O 118.273 -0.87 . . . . 0.0 110.142 -176.161 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.529 0 N-CA-C 111.984 -0.446 . . . . 0.0 111.984 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -84.81 11.22 9.6 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-O 120.857 0.361 . . . . 0.0 111.587 -176.317 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -110.17 -1.87 17.19 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 120.705 0.288 . . . . 0.0 110.951 -178.696 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.482 ' OD1' ' HD2' ' A' ' 6' ' ' PRO . 38.1 t30 -75.56 139.16 41.96 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-O 121.003 0.43 . . . . 0.0 110.933 -178.142 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.423 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -80.31 -50.72 1.11 Allowed Pre-proline 0 C--N 1.321 -0.633 0 N-CA-C 112.997 0.739 . . . . 0.0 112.997 -176.633 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.482 ' HD2' ' OD1' ' A' ' 4' ' ' ASN . 38.2 Cg_endo -70.69 -2.35 10.7 Favored 'Trans proline' 0 C--N 1.352 0.715 0 C-N-CA 121.96 1.773 . . . . 0.0 112.271 -177.515 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -76.71 -16.6 59.46 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-O 121.286 0.565 . . . . 0.0 109.905 174.844 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 34.0 mtt-85 -103.05 0.73 32.43 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.276 -0.875 . . . . 0.0 110.634 -179.86 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.41 -38.66 91.79 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.703 -174.7 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.8 -53.51 57.0 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.894 179.393 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -64.64 -35.99 82.81 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.166 179.746 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.8 tptt -70.32 -8.06 47.48 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.92 -0.582 . . . . 0.0 111.332 -179.59 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.4 m -112.86 -55.33 2.54 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 116.516 -0.311 . . . . 0.0 111.368 174.912 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -69.43 -66.35 0.6 Allowed 'General case' 0 C--N 1.328 -0.344 0 N-CA-C 111.928 0.344 . . . . 0.0 111.928 -174.034 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.47 -27.21 68.33 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.105 0.479 . . . . 0.0 110.82 -179.129 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -70.23 -45.08 67.25 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.667 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.05 -31.31 72.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.547 178.262 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.448 ' O ' ' HD3' ' A' ' 22' ' ' LYS . 15.3 mt -64.33 -39.97 94.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.533 177.286 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.77 -38.95 83.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.487 177.73 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.46 -41.83 72.29 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.588 178.319 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.45 -40.03 96.04 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.028 178.569 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.448 ' HD3' ' O ' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.47 -31.87 67.64 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.448 178.619 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.38 -43.56 97.25 Favored 'General case' 0 CA--C 1.517 -0.289 0 N-CA-C 109.461 -0.57 . . . . 0.0 109.461 176.744 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 79.0 m -57.89 -47.79 81.74 Favored 'General case' 0 N--CA 1.439 -0.982 0 CA-C-N 115.263 -0.88 . . . . 0.0 111.231 174.902 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.13 89.34 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.045 178.545 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.99 -40.52 91.27 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.734 178.292 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -58.16 -51.41 69.85 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.699 177.757 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.03 -35.52 81.46 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.661 -0.699 . . . . 0.0 111.104 178.64 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -62.97 -29.1 70.55 Favored 'General case' 0 C--O 1.233 0.216 0 CA-C-O 120.955 0.407 . . . . 0.0 111.12 179.924 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -74.02 -37.04 64.48 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.783 177.592 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -82.78 -11.56 58.18 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-O 121.345 0.593 . . . . 0.0 111.484 -178.096 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -86.87 43.56 1.1 Allowed 'General case' 0 C--N 1.317 -0.808 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.671 -179.8 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.52 -13.72 19.35 Favored 'General case' 0 C--N 1.323 -0.568 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.328 178.508 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -162.52 95.91 0.93 Allowed 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.534 -0.757 . . . . 0.0 109.843 179.648 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.09 0 CA-C-O 118.374 -0.822 . . . . 0.0 110.603 -177.689 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.542 0 N-CA-C 111.965 -0.454 . . . . 0.0 111.965 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -84.08 65.61 8.82 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-O 121.27 0.557 . . . . 0.0 110.905 -178.798 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 39.3 ttm -89.45 -38.48 14.04 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.963 179.561 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -146.97 159.88 43.02 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.894 -178.292 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.411 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -70.88 -55.13 7.02 Favored Pre-proline 0 CA--C 1.536 0.433 0 CA-C-N 116.088 -0.505 . . . . 0.0 112.041 -178.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.411 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 38.2 Cg_endo -66.46 -26.76 47.32 Favored 'Trans proline' 0 C--N 1.358 1.048 0 C-N-CA 121.897 1.731 . . . . 0.0 111.662 -178.17 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.76 -17.3 64.49 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.509 -0.768 . . . . 0.0 110.98 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.453 ' O ' ' HA ' ' A' ' 12' ' ' LYS . 6.9 mtm180 -121.9 16.36 10.93 Favored 'General case' 0 C--N 1.318 -0.79 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.548 179.908 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -96.09 -46.89 6.3 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 120.627 0.251 . . . . 0.0 111.116 -179.329 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -71.08 -30.05 66.08 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-O 121.151 0.5 . . . . 0.0 110.913 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -105.81 12.69 30.53 Favored 'General case' 0 C--N 1.323 -0.566 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.409 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.639 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -23.44 -77.63 0.01 OUTLIER 'General case' 0 N--CA 1.474 0.772 0 O-C-N 124.778 1.299 . . . . 0.0 114.305 -173.302 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -60.9 -40.44 93.1 Favored 'General case' 0 C--O 1.235 0.299 0 N-CA-C 112.439 0.533 . . . . 0.0 112.439 -173.306 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.09 -53.45 37.95 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 116.077 -0.51 . . . . 0.0 110.259 -177.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.34 -28.87 68.33 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.601 -179.861 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.639 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.9 OUTLIER -65.65 -49.37 68.9 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.405 178.142 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.37 -47.01 68.53 Favored 'General case' 0 C--N 1.325 -0.479 0 CA-C-N 115.463 -0.79 . . . . 0.0 111.023 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 32.3 mt -68.17 -29.59 68.5 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.057 -0.52 . . . . 0.0 111.815 -176.135 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.23 -45.3 87.96 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.24 0.543 . . . . 0.0 110.068 174.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.97 -41.02 68.21 Favored 'General case' 0 N--CA 1.451 -0.409 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.658 177.813 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.6 -47.87 83.52 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.802 -178.076 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.2 mptp? -70.53 -37.98 74.15 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 120.764 0.316 . . . . 0.0 110.549 -179.006 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.441 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -63.04 -49.82 73.09 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.395 178.645 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.2 m -62.47 -43.59 98.44 Favored 'General case' 0 N--CA 1.444 -0.751 0 CA-C-N 115.819 -0.628 . . . . 0.0 111.363 -177.529 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.77 -48.05 80.77 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 120.974 0.416 . . . . 0.0 110.86 178.615 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.55 -42.23 87.47 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.902 177.402 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.441 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 8.6 t0 -63.49 -43.61 96.73 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.682 -0.69 . . . . 0.0 111.574 -177.75 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.41 -36.39 78.04 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.155 179.616 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -80.55 -24.92 38.93 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 116.044 -0.525 . . . . 0.0 110.877 178.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.84 -32.2 52.02 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.611 -179.547 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -81.34 -4.24 55.09 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 121.318 0.58 . . . . 0.0 110.785 178.492 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.54 104.4 15.76 Favored 'General case' 0 C--N 1.317 -0.826 0 CA-C-N 115.355 -0.839 . . . . 0.0 110.103 178.473 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -100.46 -28.02 13.14 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 116.026 -0.534 . . . . 0.0 110.691 -179.592 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -134.61 23.62 3.68 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.656 -179.697 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.044 0 CA-C-O 118.823 -0.608 . . . . 0.0 110.086 179.806 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . 0.578 ' O ' ' HB2' ' A' ' 4' ' ' ASN . . . . . . . . 0 N--CA 1.479 1.559 0 N-CA-C 111.77 -0.532 . . . . 0.0 111.77 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.67 -9.9 58.98 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-O 121.219 0.533 . . . . 0.0 111.104 -179.448 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 7.4 ttm -94.66 12.91 26.05 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.358 177.003 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.578 ' HB2' ' O ' ' A' ' 1' ' ' GLY . 3.0 t-20 -73.16 150.69 41.96 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 115.768 -0.651 . . . . 0.0 111.264 -176.633 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.512 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -61.39 -47.39 93.84 Favored Pre-proline 0 C--N 1.325 -0.492 0 CA-C-N 115.633 -0.712 . . . . 0.0 112.064 177.255 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.512 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 65.7 Cg_exo -54.31 -37.65 88.66 Favored 'Trans proline' 0 C--N 1.356 0.951 0 C-N-CA 122.201 1.934 . . . . 0.0 112.726 176.223 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -65.12 -34.7 79.03 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-O 121.664 0.745 . . . . 0.0 110.475 178.731 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.437 HH11 ' HD3' ' A' ' 8' ' ' ARG . 11.9 mtt-85 -70.26 -17.52 63.12 Favored 'General case' 0 C--N 1.32 -0.691 0 CA-C-N 114.871 -1.059 . . . . 0.0 111.035 -179.83 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -72.4 -17.55 61.8 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.346 -0.388 . . . . 0.0 111.139 -178.559 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.09 -5.63 56.34 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 121.044 0.45 . . . . 0.0 110.67 177.704 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -111.72 -43.43 3.63 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.957 -0.565 . . . . 0.0 111.056 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.457 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.5 OUTLIER -61.59 -29.16 69.85 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.953 -0.567 . . . . 0.0 111.494 -178.722 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -64.98 -28.84 69.79 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 116.052 -0.522 . . . . 0.0 111.27 -177.929 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.454 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.9 -54.24 29.12 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 115.938 -0.574 . . . . 0.0 109.965 178.878 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.9 -29.11 68.12 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.371 177.689 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.457 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 2.2 t70 -63.8 -48.91 75.0 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.093 178.377 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.57 -35.89 79.9 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.352 -0.84 . . . . 0.0 110.874 179.149 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.454 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 31.5 mt -66.06 -42.02 90.02 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.711 179.289 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.21 -40.16 76.89 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 120.945 0.402 . . . . 0.0 110.617 177.278 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.5 -47.79 53.12 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.913 177.056 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.47 -40.23 90.49 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.257 -0.428 . . . . 0.0 111.542 -177.869 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.76 -38.23 73.45 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 120.754 0.312 . . . . 0.0 110.85 -179.284 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.2 tttm -69.65 -39.33 77.16 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.293 -177.599 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 7.5 m -65.03 -45.33 85.91 Favored 'General case' 0 N--CA 1.438 -1.061 0 CA-C-N 115.771 -0.649 . . . . 0.0 111.42 175.584 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -37.74 83.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 121.164 0.507 . . . . 0.0 110.251 176.083 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.29 -41.93 84.58 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.629 177.704 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.2 t70 -58.98 -49.03 79.44 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.481 176.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.87 -32.27 73.89 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.123 -0.489 . . . . 0.0 111.244 178.327 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.4 -37.78 85.99 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.919 177.589 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.87 -37.52 81.91 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-O 121.175 0.512 . . . . 0.0 109.966 177.741 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -88.87 17.95 5.23 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.584 -0.735 . . . . 0.0 111.253 179.427 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -98.65 30.11 3.42 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-O 121.203 0.525 . . . . 0.0 111.601 -178.064 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -97.84 -39.93 8.77 Favored 'General case' 0 C--N 1.319 -0.717 0 N-CA-C 109.137 -0.69 . . . . 0.0 109.137 174.326 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -122.95 74.82 1.24 Allowed 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.289 -0.869 . . . . 0.0 109.872 175.55 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.039 0 CA-C-O 118.53 -0.748 . . . . 0.0 110.505 -177.597 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.767 0 N-CA-C 111.861 -0.495 . . . . 0.0 111.861 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -78.79 55.39 1.7 Allowed 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.162 0.506 . . . . 0.0 111.631 -177.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -93.67 -14.43 26.4 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-O 121.696 0.76 . . . . 0.0 109.69 176.942 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.411 ' HB2' ' HD2' ' A' ' 6' ' ' PRO . 6.8 p-10 -85.66 152.08 23.38 Favored 'General case' 0 C--N 1.321 -0.648 0 CA-C-N 115.014 -0.993 . . . . 0.0 110.873 -179.113 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.562 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -58.52 -51.75 79.61 Favored Pre-proline 0 CA--C 1.539 0.534 0 CA-C-N 115.555 -0.748 . . . . 0.0 112.922 -177.842 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.562 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 74.0 Cg_exo -52.42 -40.2 71.86 Favored 'Trans proline' 0 C--N 1.357 0.987 0 C-N-CA 122.583 2.189 . . . . 0.0 113.461 -179.42 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.47 -32.54 68.41 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-O 121.211 0.529 . . . . 0.0 110.98 -179.642 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -73.46 -38.19 65.53 Favored 'General case' 0 C--N 1.318 -0.769 0 CA-C-N 115.741 -0.663 . . . . 0.0 110.364 177.012 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -64.79 -25.05 67.75 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.876 178.299 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -66.9 -23.3 65.98 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.857 -0.611 . . . . 0.0 111.182 177.851 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -106.87 11.13 30.34 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.881 -178.917 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.462 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -54.16 -51.61 63.76 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.61 -177.222 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -67.35 -29.87 69.53 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-O 121.15 0.5 . . . . 0.0 111.532 -177.233 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.418 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -70.01 -49.04 55.4 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.861 179.334 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.95 -29.11 67.27 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.262 176.736 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.462 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 1.1 t0 -62.74 -43.57 98.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.871 -0.604 . . . . 0.0 109.956 177.265 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.74 -45.26 75.5 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.296 -0.866 . . . . 0.0 110.145 177.525 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.537 ' HB3' ' HE2' ' A' ' 22' ' ' LYS . 17.9 mt -60.17 -47.08 87.46 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.62 -178.38 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.26 -44.96 72.28 Favored 'General case' 0 C--O 1.233 0.223 0 CA-C-O 120.883 0.373 . . . . 0.0 111.016 179.2 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.81 -47.79 50.79 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-N 115.789 -0.641 . . . . 0.0 111.362 179.012 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.43 -41.27 93.63 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.191 -0.458 . . . . 0.0 111.696 -176.789 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.537 ' HE2' ' HB3' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -69.1 -41.0 78.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.037 0.446 . . . . 0.0 110.203 -179.661 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.8 tttp -63.35 -44.11 95.76 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.447 178.254 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -66.56 -38.99 88.28 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.85 -0.614 . . . . 0.0 111.17 -179.22 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.92 -48.58 78.34 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.75 0.309 . . . . 0.0 110.716 175.733 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.42 -38.42 89.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.971 -0.559 . . . . 0.0 111.213 178.34 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.0 t0 -59.8 -55.49 33.56 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.956 178.924 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.64 -38.65 81.93 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.42 -179.174 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.28 -36.38 74.35 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.062 -0.517 . . . . 0.0 111.285 -178.236 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -65.44 -37.43 86.89 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.338 -0.392 . . . . 0.0 111.114 -178.85 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -86.79 0.87 54.01 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.375 -178.769 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.46 44.79 1.0 Allowed 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.902 -178.327 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.57 -58.99 5.93 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.335 -178.746 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -112.79 46.65 1.18 Allowed 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.463 -179.216 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.085 0 CA-C-O 118.063 -0.97 . . . . 0.0 110.208 -177.506 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.814 0 N-CA-C 112.127 -0.389 . . . . 0.0 112.127 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -81.19 55.77 2.64 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-O 120.89 0.376 . . . . 0.0 111.642 -178.673 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 4.0 tmm? -64.42 -59.25 4.57 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.884 -179.623 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -103.81 157.03 17.36 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.585 -177.746 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.409 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -60.63 -54.53 53.81 Favored Pre-proline 0 CA--C 1.537 0.454 0 CA-C-N 116.135 -0.484 . . . . 0.0 112.143 -179.844 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.409 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 51.3 Cg_endo -69.1 -16.3 40.22 Favored 'Trans proline' 0 C--N 1.356 0.955 0 C-N-CA 121.834 1.69 . . . . 0.0 112.003 179.41 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.14 -14.16 62.19 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.809 179.208 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -82.43 -30.18 30.25 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.049 176.38 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -83.15 -30.71 27.62 Favored 'General case' 0 C--N 1.324 -0.503 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.196 178.844 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -69.84 -9.1 53.54 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.457 -0.792 . . . . 0.0 111.291 178.834 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -96.01 11.27 34.65 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 115.965 -0.561 . . . . 0.0 111.113 -178.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 tttm -48.25 -73.77 0.04 OUTLIER 'General case' 0 N--CA 1.466 0.332 0 O-C-N 123.57 0.543 . . . . 0.0 112.161 -176.542 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -57.34 -31.61 65.9 Favored 'General case' 0 C--N 1.327 -0.389 0 N-CA-C 112.359 0.503 . . . . 0.0 112.359 -178.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.428 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -62.6 -49.93 73.27 Favored 'General case' 0 C--N 1.326 -0.441 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.657 179.744 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.44 -26.34 51.44 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.822 178.743 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -64.77 -45.29 86.99 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.314 179.479 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.74 -34.03 76.93 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.504 -0.771 . . . . 0.0 110.604 178.506 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.428 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 24.8 mt -66.9 -43.68 82.76 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.689 179.162 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -57.89 -40.14 79.55 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.535 176.785 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.5 -47.58 63.38 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.594 177.35 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.49 -45.16 89.27 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.285 -179.514 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.45 -34.09 76.48 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.923 0.392 . . . . 0.0 110.366 -179.736 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -65.44 -42.9 91.91 Favored 'General case' 0 CA--C 1.516 -0.365 0 CA-C-N 115.912 -0.585 . . . . 0.0 109.616 177.775 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 5.4 m -61.76 -48.32 81.23 Favored 'General case' 0 N--CA 1.44 -0.926 0 CA-C-N 115.411 -0.813 . . . . 0.0 111.441 177.089 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -53.68 -40.16 65.71 Favored 'General case' 0 C--O 1.233 0.197 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.002 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.33 -38.87 55.35 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.841 179.744 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -60.95 -41.22 95.88 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.634 -0.712 . . . . 0.0 111.287 -179.867 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.51 -38.67 90.82 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.607 178.423 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.67 -28.74 65.01 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.674 178.644 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.5 -20.95 63.71 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.882 178.27 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -80.94 -7.76 59.59 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.429 0.633 . . . . 0.0 110.625 177.888 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -101.06 75.21 1.65 Allowed 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.213 -0.903 . . . . 0.0 110.151 177.244 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -89.13 -38.9 13.97 Favored 'General case' 0 C--N 1.321 -0.647 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.532 -179.351 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -114.55 28.32 8.82 Favored 'General case' 0 C--N 1.324 -0.537 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.471 -179.831 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.951 0 CA-C-O 117.967 -1.016 . . . . 0.0 109.909 -179.08 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.691 0 N-CA-C 111.816 -0.514 . . . . 0.0 111.816 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -79.76 73.73 6.49 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-O 121.146 0.498 . . . . 0.0 110.711 -179.315 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.401 ' HA ' ' CZ ' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -151.16 39.03 0.66 Allowed 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.202 -179.782 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.581 ' HB2' ' HB3' ' A' ' 7' ' ' ALA . 4.3 m120 -67.44 125.67 26.88 Favored 'General case' 0 C--N 1.318 -0.765 0 CA-C-N 115.212 -0.904 . . . . 0.0 111.04 -176.552 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.455 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -63.91 -51.5 63.62 Favored Pre-proline 0 CA--C 1.539 0.522 0 CA-C-N 115.796 -0.638 . . . . 0.0 112.286 -179.144 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.455 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 37.8 Cg_endo -66.83 -21.31 50.96 Favored 'Trans proline' 0 C--N 1.356 0.96 0 C-N-CA 121.818 1.679 . . . . 0.0 112.006 -179.006 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.581 ' HB3' ' HB2' ' A' ' 4' ' ' ASN . . . -79.34 -35.87 40.34 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-O 121.415 0.626 . . . . 0.0 110.344 177.15 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.401 ' CZ ' ' HA ' ' A' ' 3' ' ' MET . 0.0 OUTLIER -73.8 -29.68 62.3 Favored 'General case' 0 C--N 1.319 -0.748 0 CA-C-N 115.359 -0.837 . . . . 0.0 110.495 177.516 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -63.11 -22.02 66.58 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.981 -0.554 . . . . 0.0 111.085 178.276 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.77 -22.69 66.6 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.052 -0.522 . . . . 0.0 111.192 179.896 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -103.55 6.84 37.6 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-O 121.17 0.509 . . . . 0.0 110.789 179.315 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.3 tttm -99.94 -44.64 5.97 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.751 -179.279 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -35.54 -58.89 0.58 Allowed 'General case' 0 N--CA 1.47 0.536 0 N-CA-C 114.797 1.406 . . . . 0.0 114.797 -174.514 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.76 -45.66 81.7 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.962 0.411 . . . . 0.0 111.457 -173.55 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.07 -24.01 62.24 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.778 179.76 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -74.67 -38.9 62.3 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.321 -177.523 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -57.71 -44.21 85.78 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.046 175.852 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 85.8 mt -67.75 -40.78 84.08 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.66 -0.7 . . . . 0.0 110.708 178.598 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.79 -47.21 86.6 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.289 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.64 -42.83 77.45 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.854 179.887 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.52 -58.06 10.23 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.873 177.09 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? -52.66 -39.71 62.12 Favored 'General case' 0 N--CA 1.465 0.3 0 N-CA-C 112.045 0.387 . . . . 0.0 112.045 177.47 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -62.63 -46.76 86.74 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.282 0.563 . . . . 0.0 110.007 179.283 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 17.4 m -64.08 -43.64 94.81 Favored 'General case' 0 N--CA 1.439 -0.986 0 CA-C-N 115.277 -0.874 . . . . 0.0 110.932 178.122 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -48.64 80.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.913 -0.585 . . . . 0.0 111.057 178.451 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.31 -36.67 83.53 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.566 178.833 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.2 t70 -61.95 -51.56 67.59 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.554 -0.748 . . . . 0.0 110.984 178.489 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.99 -40.67 94.37 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.88 -179.024 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.85 -36.44 83.93 Favored 'General case' 0 N--CA 1.453 -0.312 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.038 178.529 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.34 -35.77 54.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.394 -178.367 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -74.76 -5.73 44.99 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-O 121.231 0.539 . . . . 0.0 111.586 -177.363 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -84.94 63.34 8.03 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.543 179.69 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.05 133.79 37.15 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.688 -0.687 . . . . 0.0 110.588 -179.033 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 57.3 36.29 27.1 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.551 0.691 . . . . 0.0 110.794 -176.705 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.974 0 CA-C-N 115.686 -0.688 . . . . 0.0 109.685 -179.386 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.478 1.473 0 N-CA-C 111.817 -0.513 . . . . 0.0 111.817 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -67.85 -23.0 65.11 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-O 121.02 0.438 . . . . 0.0 111.109 -178.547 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.7 tmm? -93.92 -5.44 47.83 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.913 -179.624 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 5.4 m120 -78.61 145.67 34.58 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-O 121.356 0.598 . . . . 0.0 111.595 -173.499 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.464 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -74.9 -53.61 2.96 Favored Pre-proline 0 C--N 1.321 -0.654 0 CA-C-N 115.439 -0.801 . . . . 0.0 111.743 177.789 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.464 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 38.1 Cg_endo -67.91 -11.96 33.76 Favored 'Trans proline' 0 C--N 1.355 0.912 0 C-N-CA 122.4 2.066 . . . . 0.0 112.96 -175.275 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.82 -29.07 68.9 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.41 0.624 . . . . 0.0 110.402 178.246 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.3 mtt180 -92.4 -11.48 34.76 Favored 'General case' 0 C--N 1.321 -0.668 0 CA-C-N 115.377 -0.828 . . . . 0.0 110.395 179.843 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.99 -14.27 61.0 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.95 -178.065 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -68.33 -24.44 64.82 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.95 178.267 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.25 -22.25 48.64 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.513 178.327 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.15 -41.75 76.88 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.143 179.661 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -56.9 -29.89 63.42 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.719 -0.673 . . . . 0.0 112.303 -178.59 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.27 -58.79 6.44 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 121.067 0.46 . . . . 0.0 110.293 178.124 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.36 -30.89 71.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.87 -0.605 . . . . 0.0 111.065 176.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.01 -34.84 78.61 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.535 179.908 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.9 -34.61 78.34 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.055 -0.52 . . . . 0.0 110.197 176.63 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 14.7 mt -69.63 -45.56 68.19 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.016 -0.538 . . . . 0.0 109.965 177.672 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.23 -43.56 74.66 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.472 175.81 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.47 -46.3 83.66 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.875 177.372 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.49 -41.63 97.57 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.457 -179.249 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.0 mptp? -68.47 -36.15 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 121.047 0.451 . . . . 0.0 110.251 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 2.3 ttmt -67.61 -42.98 81.54 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.268 176.836 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 6.5 m -61.29 -41.43 96.95 Favored 'General case' 0 N--CA 1.441 -0.913 0 CA-C-N 115.602 -0.726 . . . . 0.0 111.073 178.498 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.07 -44.06 97.95 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.843 175.742 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.91 -40.34 96.26 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.579 176.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -57.38 -50.04 74.25 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.413 177.003 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.94 -34.82 79.33 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.939 -0.573 . . . . 0.0 111.209 179.602 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.11 -39.46 86.67 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.816 179.112 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -76.02 -19.36 58.72 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.258 -0.428 . . . . 0.0 111.13 179.417 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -73.59 -16.85 61.23 Favored 'General case' 0 CA--C 1.518 -0.282 0 CA-C-O 121.465 0.65 . . . . 0.0 110.694 177.013 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.77 42.05 1.14 Allowed 'General case' 0 C--N 1.314 -0.935 0 CA-C-N 114.98 -1.009 . . . . 0.0 110.322 179.167 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.81 -48.68 68.2 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.239 179.649 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -110.97 64.01 0.61 Allowed 'General case' 0 C--N 1.322 -0.617 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.035 177.11 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.973 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.205 179.884 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.48 1.598 0 N-CA-C 111.836 -0.506 . . . . 0.0 111.836 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.736 ' HA ' ' HB1' ' A' ' 7' ' ' ALA . 0.8 OUTLIER -75.12 73.97 2.27 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-O 121.131 0.491 . . . . 0.0 111.431 -178.581 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.5 ttm -126.92 -47.9 1.5 Allowed 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.649 179.101 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.428 ' HB2' ' HD2' ' A' ' 6' ' ' PRO . 0.9 OUTLIER -76.06 171.09 15.05 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.421 -0.354 . . . . 0.0 110.969 -178.624 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.587 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -61.74 -52.5 68.44 Favored Pre-proline 0 CA--C 1.533 0.326 0 N-CA-C 112.337 0.495 . . . . 0.0 112.337 -177.744 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.587 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 84.0 Cg_exo -51.13 -33.77 45.12 Favored 'Trans proline' 0 C--N 1.36 1.162 0 C-N-CA 122.469 2.113 . . . . 0.0 112.67 177.049 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.736 ' HB1' ' HA ' ' A' ' 2' ' ' SER . . . -66.01 -15.64 63.2 Favored 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 115.879 -0.6 . . . . 0.0 112.044 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.421 HH11 ' HD3' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -126.12 19.06 7.69 Favored 'General case' 0 C--N 1.322 -0.589 0 CA-C-O 120.954 0.407 . . . . 0.0 110.409 177.408 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -88.81 18.81 4.45 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.634 -174.483 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.6 -68.45 0.35 Allowed 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.799 0.333 . . . . 0.0 111.077 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -110.07 -17.4 13.58 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 116.509 -0.314 . . . . 0.0 111.541 -177.132 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.413 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -56.38 -59.48 4.9 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.316 -178.299 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -56.98 -33.99 67.65 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.208 -0.451 . . . . 0.0 112.036 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.54 -51.33 57.79 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.517 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -67.91 -30.55 69.91 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-O 121.171 0.51 . . . . 0.0 110.864 177.524 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.413 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.5 OUTLIER -69.55 -24.16 63.68 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.399 -179.892 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.18 -41.74 69.93 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.657 177.762 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.72 -35.02 74.68 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 109.862 178.704 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -54.15 -46.63 72.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.388 173.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.19 -42.56 83.96 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.944 177.182 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.98 -41.37 96.28 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.341 179.089 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HA ' ' HD3' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -71.37 -39.54 71.19 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.056 0.455 . . . . 0.0 110.173 179.88 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 3.6 ttpt -60.29 -42.71 96.06 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.462 -0.79 . . . . 0.0 109.646 177.838 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 92.7 m -64.86 -46.49 81.63 Favored 'General case' 0 N--CA 1.434 -1.227 0 CA-C-N 115.014 -0.994 . . . . 0.0 111.643 178.22 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.11 -47.82 71.39 Favored 'General case' 0 C--O 1.237 0.41 0 CA-C-O 121.104 0.478 . . . . 0.0 110.775 179.674 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.19 -41.72 89.82 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.434 -0.803 . . . . 0.0 110.831 178.479 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 12.3 t70 -61.22 -49.39 77.32 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.71 -0.677 . . . . 0.0 111.335 -179.265 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.403 ' O ' ' HB2' ' A' ' 32' ' ' ALA . . . -61.44 -36.52 80.6 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.23 -176.138 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.88 -38.68 66.9 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.999 -179.591 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.05 -37.77 54.07 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.325 -177.354 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -90.57 17.85 6.99 Favored 'General case' 0 C--N 1.322 -0.629 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.182 -178.428 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 28' ' ' ALA . . . -96.06 61.19 2.09 Favored 'General case' 0 C--N 1.324 -0.511 0 CA-C-O 120.93 0.395 . . . . 0.0 110.374 177.433 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.1 -62.01 1.99 Allowed 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 120.99 0.424 . . . . 0.0 110.369 177.795 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -132.86 59.24 1.74 Allowed 'General case' 0 C--N 1.322 -0.612 0 CA-C-N 115.564 -0.743 . . . . 0.0 109.863 176.015 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.97 0 CA-C-O 118.319 -0.848 . . . . 0.0 110.495 -178.195 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.707 0 N-CA-C 111.799 -0.52 . . . . 0.0 111.799 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -80.71 54.96 2.24 Favored 'General case' 0 C--N 1.327 -0.395 0 CA-C-O 121.224 0.535 . . . . 0.0 111.468 -179.139 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -140.73 65.65 1.4 Allowed 'General case' 0 C--N 1.323 -0.557 0 CA-C-O 121.06 0.457 . . . . 0.0 110.038 178.895 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -91.73 109.02 20.33 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.225 179.881 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.513 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -58.56 -50.67 86.75 Favored Pre-proline 0 CA--C 1.539 0.522 0 CA-C-N 115.859 -0.61 . . . . 0.0 112.605 -179.149 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.513 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 31.1 Cg_endo -63.58 -25.93 69.59 Favored 'Trans proline' 0 C--N 1.356 0.968 0 C-N-CA 122.166 1.91 . . . . 0.0 112.263 -176.573 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.33 -21.01 59.9 Favored 'General case' 0 C--N 1.325 -0.493 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.983 -178.868 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.67 3.67 47.8 Favored 'General case' 0 C--N 1.321 -0.653 0 CA-C-N 115.789 -0.641 . . . . 0.0 111.371 -179.604 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -81.97 -28.77 32.49 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-O 121.025 0.44 . . . . 0.0 110.9 179.758 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -71.98 -12.32 61.18 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.993 -0.549 . . . . 0.0 110.884 -178.888 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -60.41 -26.97 67.08 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.955 -0.566 . . . . 0.0 111.08 178.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.531 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -63.51 -48.34 77.99 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.573 178.513 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.415 ' O ' ' HB3' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -74.87 -30.57 61.37 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 116.029 -0.532 . . . . 0.0 111.197 179.785 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.47 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -65.75 -53.91 34.27 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.301 176.349 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.55 -23.65 66.24 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.156 0.503 . . . . 0.0 110.273 177.07 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.531 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 26.4 t70 -63.24 -56.78 13.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.288 -0.869 . . . . 0.0 110.036 175.166 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.2 -38.48 91.22 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-N 115.014 -0.994 . . . . 0.0 110.857 -179.007 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.47 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 29.0 mt -63.73 -45.75 88.49 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.266 -179.202 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.37 -45.65 76.51 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 120.863 0.363 . . . . 0.0 110.816 -179.547 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.9 -50.67 32.36 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 115.835 -0.62 . . . . 0.0 111.195 179.662 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.74 -43.81 97.46 Favored 'General case' 0 N--CA 1.463 0.209 0 CA-C-N 116.204 -0.453 . . . . 0.0 112.027 -175.058 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.417 ' HE3' HD22 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -70.41 -29.6 66.26 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-O 120.856 0.36 . . . . 0.0 110.592 -177.893 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 13.1 tptp -68.35 -51.53 43.42 Favored 'General case' 0 CA--C 1.512 -0.498 0 CA-C-N 115.688 -0.687 . . . . 0.0 109.805 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.6 m -59.2 -46.05 89.46 Favored 'General case' 0 N--CA 1.439 -0.999 0 CA-C-N 115.615 -0.721 . . . . 0.0 112.26 178.378 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -54.07 -39.04 65.92 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.239 0.542 . . . . 0.0 110.762 176.834 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -77.21 -37.47 53.34 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.522 -0.763 . . . . 0.0 110.514 178.884 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -58.44 -43.29 88.73 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.314 -0.857 . . . . 0.0 111.319 179.635 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.78 -33.99 73.81 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.445 -179.644 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -80.83 -34.41 33.93 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-O 120.958 0.408 . . . . 0.0 110.89 178.632 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.69 -38.9 64.72 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.001 -0.545 . . . . 0.0 111.992 -176.305 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -82.23 -0.08 43.62 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.975 0.417 . . . . 0.0 111.934 -176.776 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.713 ' HB1' ' HB3' ' A' ' 35' ' ' ALA . . . -91.51 114.1 26.55 Favored 'General case' 0 C--N 1.317 -0.828 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.844 -178.108 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.79 125.78 34.17 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.49 179.412 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 63.97 31.38 13.75 Favored 'General case' 0 N--CA 1.464 0.255 0 O-C-N 123.63 0.581 . . . . 0.0 111.095 -179.704 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.713 ' HB3' ' HB1' ' A' ' 32' ' ' ALA . . . . . . . . 0 C--O 1.25 1.111 0 CA-C-O 118.247 -0.882 . . . . 0.0 110.28 -179.713 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.478 1.47 0 N-CA-C 111.854 -0.498 . . . . 0.0 111.854 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 34.1 m -156.98 163.36 39.2 Favored 'General case' 0 C--N 1.323 -0.569 0 N-CA-C 109.992 -0.373 . . . . 0.0 109.992 -179.793 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -71.11 -24.36 62.28 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-O 120.907 0.384 . . . . 0.0 111.16 -179.727 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 38.1 t30 -70.0 144.56 52.24 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.279 -176.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.411 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -61.07 -54.71 51.33 Favored Pre-proline 0 C--N 1.326 -0.443 0 N-CA-C 112.979 0.733 . . . . 0.0 112.979 -175.879 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.505 ' HA ' ' HB3' ' A' ' 9' ' ' ALA . 28.5 Cg_endo -66.07 -17.23 54.73 Favored 'Trans proline' 0 C--N 1.352 0.731 0 C-N-CA 122.109 1.873 . . . . 0.0 112.637 -176.045 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -72.84 -26.8 61.61 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-O 121.65 0.738 . . . . 0.0 110.307 176.655 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.7 mtp180 -90.97 -41.01 11.35 Favored 'General case' 0 C--N 1.318 -0.779 0 CA-C-N 114.907 -1.042 . . . . 0.0 109.458 176.342 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.505 ' HB3' ' HA ' ' A' ' 6' ' ' PRO . . . -65.86 -12.06 51.53 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.257 -0.883 . . . . 0.0 110.888 179.411 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.43 -26.96 67.12 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.735 174.865 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -81.61 -30.25 32.96 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 121.153 0.502 . . . . 0.0 110.366 176.655 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.69 -41.46 79.13 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.997 -179.096 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.433 ' HA ' ' HB3' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -44.27 -33.52 1.62 Allowed 'General case' 0 N--CA 1.467 0.39 0 N-CA-C 113.291 0.848 . . . . 0.0 113.291 -178.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.74 -63.61 1.24 Allowed 'General case' 0 C--N 1.325 -0.468 0 CA-C-O 120.935 0.397 . . . . 0.0 110.576 179.733 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.39 -26.24 64.55 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-N 115.982 -0.554 . . . . 0.0 111.264 179.31 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.433 ' HB3' ' HA ' ' A' ' 13' ' ' THR . 30.8 t70 -68.68 -48.67 63.34 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.169 0.509 . . . . 0.0 110.622 -178.41 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.89 -40.72 96.38 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.411 -0.813 . . . . 0.0 110.311 178.068 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 47.4 mt -64.98 -41.47 95.41 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.989 178.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -55.8 -43.9 77.3 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.363 -0.38 . . . . 0.0 110.915 177.786 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.51 -46.06 64.42 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.895 178.741 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -59.86 -39.05 83.89 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.164 179.714 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.419 ' HD3' ' HA ' ' A' ' 22' ' ' LYS . 0.0 OUTLIER -74.84 -34.01 62.24 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.376 -0.374 . . . . 0.0 110.713 179.085 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.05 -48.01 75.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.332 177.78 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.3 m -64.6 -41.79 95.98 Favored 'General case' 0 N--CA 1.443 -0.814 0 CA-C-N 115.702 -0.681 . . . . 0.0 111.026 179.579 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.03 -44.83 96.82 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.03 0.443 . . . . 0.0 110.559 177.051 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.34 -43.18 99.44 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.805 176.118 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -58.41 -54.88 42.0 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.864 -179.596 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . 0.437 ' O ' ' HB2' ' A' ' 32' ' ' ALA . . . -61.62 -38.1 86.4 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.476 -0.784 . . . . 0.0 111.365 -178.165 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.54 -38.79 67.91 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.538 -0.301 . . . . 0.0 111.5 -178.039 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.74 -30.36 67.94 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-O 120.79 0.328 . . . . 0.0 110.929 -178.366 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -101.2 18.04 20.93 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.989 179.626 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.437 ' HB2' ' O ' ' A' ' 28' ' ' ALA . . . -92.52 87.87 6.12 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-O 120.931 0.396 . . . . 0.0 111.656 -176.423 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.88 -35.68 17.6 Favored 'General case' 0 C--N 1.322 -0.607 0 N-CA-C 109.022 -0.732 . . . . 0.0 109.022 172.584 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -158.86 69.72 0.48 Allowed 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.275 -0.875 . . . . 0.0 109.863 176.173 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.022 0 CA-C-O 118.492 -0.766 . . . . 0.0 110.397 -177.172 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.484 1.841 0 N-CA-C 111.757 -0.537 . . . . 0.0 111.757 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.4 m -91.25 90.25 7.67 Favored 'General case' 0 C--N 1.324 -0.528 0 CA-C-O 120.93 0.395 . . . . 0.0 111.166 -179.09 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 35.2 ttp -100.83 -9.17 21.92 Favored 'General case' 0 C--N 1.321 -0.667 0 N-CA-C 109.108 -0.701 . . . . 0.0 109.108 173.042 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -67.82 127.81 34.18 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.098 -0.955 . . . . 0.0 110.561 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.52 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -60.72 -50.22 86.18 Favored Pre-proline 0 C--N 1.32 -0.684 0 CA-C-N 115.675 -0.693 . . . . 0.0 112.752 -178.873 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.52 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 8.3 Cg_exo -65.99 -15.81 50.13 Favored 'Trans proline' 0 C--N 1.357 0.979 0 C-N-CA 121.907 1.738 . . . . 0.0 112.54 -178.129 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -78.44 -10.73 59.82 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.309 0.576 . . . . 0.0 110.847 179.011 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.405 HH11 ' HD3' ' A' ' 8' ' ' ARG . 2.8 mtt-85 -103.1 0.79 32.41 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.702 -0.681 . . . . 0.0 110.792 179.748 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -70.66 -33.4 70.9 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 116.048 -0.524 . . . . 0.0 111.229 -176.747 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.4 -27.64 68.67 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.61 179.353 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -61.67 -36.54 81.13 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.371 -0.377 . . . . 0.0 111.05 -178.889 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.475 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -69.15 -44.92 71.33 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.634 -179.64 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -69.62 -26.11 64.28 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.752 -0.658 . . . . 0.0 111.105 179.907 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.461 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -63.76 -60.11 3.71 Favored 'General case' 0 C--N 1.329 -0.295 0 N-CA-C 110.083 -0.34 . . . . 0.0 110.083 175.546 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.408 ' HA ' HD12 ' A' ' 18' ' ' LEU . . . -62.94 -27.97 69.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.454 177.924 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.475 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 6.4 t70 -62.2 -58.01 9.35 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 115.505 -0.77 . . . . 0.0 110.452 177.161 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -60.37 -33.46 72.48 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.254 178.22 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.461 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 84.5 mt -65.07 -35.78 82.25 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.378 -0.374 . . . . 0.0 110.818 179.127 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.11 -42.81 99.2 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.806 177.066 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.91 -39.05 76.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.408 177.721 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.9 -60.35 3.84 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.666 176.788 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -50.49 -37.26 37.76 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.066 -0.516 . . . . 0.0 112.305 176.652 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.575 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -62.92 -55.08 29.11 Favored 'General case' 0 C--N 1.328 -0.343 0 N-CA-C 110.139 -0.319 . . . . 0.0 110.139 179.706 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.8 m -61.99 -42.19 98.87 Favored 'General case' 0 N--CA 1.443 -0.794 0 CA-C-N 115.64 -0.709 . . . . 0.0 111.004 179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.78 -52.57 64.9 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.341 -0.39 . . . . 0.0 110.994 -179.401 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.33 -37.08 86.0 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.689 179.237 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.575 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 2.2 t0 -63.69 -47.16 82.31 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.767 -178.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.17 -42.77 99.46 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.909 179.257 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.55 -34.1 77.15 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.336 -0.393 . . . . 0.0 111.277 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.6 -14.25 59.69 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.281 -179.235 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -78.53 -4.96 51.25 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.017 0.437 . . . . 0.0 111.424 -178.858 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -93.43 30.34 1.74 Allowed 'General case' 0 C--N 1.321 -0.639 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.724 -178.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -86.38 156.25 20.27 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.48 -0.782 . . . . 0.0 110.316 179.465 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 60.72 30.11 19.47 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.963 -177.109 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.037 0 CA-C-O 117.851 -1.071 . . . . 0.0 109.561 178.939 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.715 0 N-CA-C 111.514 -0.634 . . . . 0.0 111.514 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -83.41 -16.4 46.02 Favored 'General case' 0 C--N 1.325 -0.478 0 CA-C-O 120.72 0.295 . . . . 0.0 111.706 -175.235 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.35 41.29 1.11 Allowed 'General case' 0 C--O 1.237 0.397 0 CA-C-O 121.044 0.449 . . . . 0.0 111.485 -175.361 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 6.8 t30 -131.58 150.12 52.26 Favored 'General case' 0 N--CA 1.448 -0.554 0 CA-C-N 116.494 -0.321 . . . . 0.0 110.497 177.584 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.561 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -59.6 -51.58 80.11 Favored Pre-proline 0 C--N 1.325 -0.462 0 N-CA-C 112.824 0.676 . . . . 0.0 112.824 -175.717 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.561 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 72.0 Cg_exo -53.54 -36.95 82.19 Favored 'Trans proline' 0 C--N 1.357 1.026 0 C-N-CA 122.14 1.893 . . . . 0.0 112.926 -179.797 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -63.91 -38.3 90.57 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-O 121.177 0.513 . . . . 0.0 110.967 -179.541 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.87 -34.23 73.3 Favored 'General case' 0 C--N 1.318 -0.779 0 CA-C-N 115.392 -0.822 . . . . 0.0 110.477 -179.342 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.06 -46.7 22.77 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.589 -0.732 . . . . 0.0 111.15 -179.637 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.09 -35.09 80.05 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.262 -0.426 . . . . 0.0 111.564 -176.589 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.06 -6.62 59.56 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 120.92 0.391 . . . . 0.0 111.08 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.77 -65.62 0.99 Allowed 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 116.304 -0.407 . . . . 0.0 110.873 -178.636 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -47.82 -40.63 21.68 Favored 'General case' 0 N--CA 1.466 0.326 0 N-CA-C 112.722 0.638 . . . . 0.0 112.722 -176.488 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.08 -58.69 7.54 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.938 0.399 . . . . 0.0 110.981 -179.287 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.89 -25.79 63.87 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.87 -0.604 . . . . 0.0 111.794 179.293 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -68.44 -41.29 80.48 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-O 121.264 0.554 . . . . 0.0 110.488 -177.328 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.7 -37.29 87.07 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.489 -0.778 . . . . 0.0 110.43 177.229 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -69.4 -49.39 55.77 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.699 -0.682 . . . . 0.0 111.012 -178.298 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.79 -41.88 64.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.981 -0.554 . . . . 0.0 111.177 179.317 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -72.37 -47.09 52.14 Favored 'General case' 0 C--N 1.324 -0.503 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.089 178.567 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.96 -36.48 81.57 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.819 0.342 . . . . 0.0 111.728 -177.772 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.03 -40.88 68.12 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-O 120.893 0.378 . . . . 0.0 110.55 178.325 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.44 ' HA ' ' HE2' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -64.58 -40.27 95.25 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.139 179.17 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 13.1 m -60.11 -42.18 94.17 Favored 'General case' 0 N--CA 1.44 -0.969 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.065 176.617 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.52 -45.69 82.54 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.619 178.219 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.24 -40.43 93.99 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.473 176.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 11.5 t70 -54.82 -49.59 70.64 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.381 176.756 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -61.73 -37.61 84.85 Favored 'General case' 0 C--N 1.323 -0.585 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.121 -179.451 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.8 -39.58 66.56 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.01 -178.814 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -74.99 -14.37 60.61 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.964 -179.343 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -92.26 4.99 52.15 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 120.993 0.425 . . . . 0.0 110.719 178.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.48 41.46 1.17 Allowed 'General case' 0 C--N 1.32 -0.692 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.638 179.434 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.42 -46.33 20.09 Favored 'General case' 0 C--N 1.325 -0.495 0 CA-C-N 116.025 -0.534 . . . . 0.0 110.138 -179.717 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -137.27 21.91 2.98 Favored 'General case' 0 C--N 1.324 -0.502 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.275 176.936 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.085 0 CA-C-N 115.485 -0.779 . . . . 0.0 109.915 -178.796 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.657 0 N-CA-C 112.053 -0.419 . . . . 0.0 112.053 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -80.15 56.99 2.58 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-O 121.238 0.542 . . . . 0.0 110.795 179.299 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -94.5 1.22 55.73 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.828 -176.78 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.462 ' HB3' ' HD2' ' A' ' 6' ' ' PRO . 5.6 m120 -76.05 163.96 26.61 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.823 -0.626 . . . . 0.0 111.105 -176.459 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.457 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -57.81 -52.71 72.4 Favored Pre-proline 0 CA--C 1.538 0.484 0 N-CA-C 112.956 0.724 . . . . 0.0 112.956 -176.591 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.462 ' HD2' ' HB3' ' A' ' 4' ' ' ASN . 33.5 Cg_endo -66.79 -17.73 52.37 Favored 'Trans proline' 0 C--N 1.349 0.573 0 C-N-CA 122.022 1.815 . . . . 0.0 112.182 -177.63 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -78.7 -19.6 52.06 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.396 0.617 . . . . 0.0 110.493 178.768 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 72.5 mtt-85 -90.52 -25.25 20.35 Favored 'General case' 0 C--N 1.32 -0.71 0 CA-C-N 115.444 -0.798 . . . . 0.0 109.718 176.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.48 -19.93 65.4 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.648 -0.706 . . . . 0.0 110.663 178.215 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -69.26 -15.74 63.43 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.121 178.539 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -101.78 -3.62 27.76 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.431 -0.35 . . . . 0.0 111.032 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.72 -40.19 65.86 Favored 'General case' 0 C--O 1.234 0.237 0 CA-C-N 116.152 -0.476 . . . . 0.0 111.537 -177.455 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -49.53 -32.77 13.11 Favored 'General case' 0 C--O 1.234 0.266 0 N-CA-C 113.233 0.827 . . . . 0.0 113.233 -178.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.469 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -61.25 -61.51 2.5 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-O 120.812 0.339 . . . . 0.0 110.897 -177.307 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.79 -21.44 64.33 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.337 -0.392 . . . . 0.0 111.022 179.522 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.91 -45.34 64.47 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.106 -0.497 . . . . 0.0 109.958 -177.788 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.22 -38.27 84.98 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.688 -0.687 . . . . 0.0 110.52 176.849 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.469 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 14.8 mt -63.99 -38.74 92.17 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.591 178.933 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -51.35 -52.61 44.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.116 176.166 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.42 -39.86 92.64 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.154 179.584 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.68 -39.78 95.18 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.919 0.39 . . . . 0.0 111.299 -179.485 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 mptp? -74.12 -39.46 63.34 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 120.962 0.411 . . . . 0.0 110.234 178.931 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.63 -45.9 90.62 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.751 177.111 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -63.7 -35.92 82.14 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.988 178.443 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -47.12 86.41 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.047 0.451 . . . . 0.0 110.252 175.787 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.74 -35.91 82.06 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 115.747 -0.66 . . . . 0.0 111.125 176.48 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.7 t0 -57.18 -41.74 79.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.038 178.849 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -56.52 -47.95 78.25 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.861 175.752 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.06 -26.67 64.13 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-O 121.139 0.495 . . . . 0.0 111.134 179.487 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.82 -22.16 65.18 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.955 178.273 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -81.73 -2.83 52.0 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.208 0.527 . . . . 0.0 111.267 -179.534 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -96.79 72.64 2.61 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.2 -179.89 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.73 -46.53 81.85 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.113 0.483 . . . . 0.0 111.299 -178.312 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -135.39 45.04 2.51 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.867 -0.606 . . . . 0.0 109.92 177.18 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.07 0 CA-C-O 118.176 -0.916 . . . . 0.0 110.125 -177.297 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.484 1.86 0 N-CA-C 112.322 -0.311 . . . . 0.0 112.322 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -94.13 90.22 6.3 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-O 120.988 0.423 . . . . 0.0 110.924 -177.702 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -124.47 14.05 8.83 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.069 178.683 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -82.6 155.81 24.24 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.434 -0.803 . . . . 0.0 111.254 -176.623 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.49 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -59.91 -51.03 83.57 Favored Pre-proline 0 C--N 1.326 -0.456 0 CA-C-N 115.767 -0.651 . . . . 0.0 112.02 177.211 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.49 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 32.8 Cg_endo -64.78 -23.32 62.87 Favored 'Trans proline' 0 C--N 1.355 0.901 0 C-N-CA 121.76 1.64 . . . . 0.0 111.299 178.58 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.63 -40.41 80.34 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.392 176.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.7 mtm180 -69.8 -44.77 69.36 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 115.174 -0.921 . . . . 0.0 110.21 177.425 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -59.6 -44.05 93.52 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.579 -0.737 . . . . 0.0 111.024 179.758 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.82 -52.03 58.97 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 116.329 -0.396 . . . . 0.0 110.908 178.554 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -55.72 -38.61 69.99 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 116.208 -0.451 . . . . 0.0 112.117 -175.397 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.442 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 4.4 tmtt? -75.02 -62.18 1.64 Allowed 'General case' 0 C--N 1.326 -0.423 0 CA-C-O 120.608 0.242 . . . . 0.0 111.195 -179.815 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -67.99 -27.78 66.86 Favored 'General case' 0 C--N 1.327 -0.384 0 N-CA-C 113.287 0.847 . . . . 0.0 113.287 -171.733 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.476 ' O ' ' HG ' ' A' ' 18' ' ' LEU . . . -64.67 -50.38 67.28 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.983 0.42 . . . . 0.0 109.897 179.841 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.35 -29.03 63.42 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.411 177.329 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.442 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 2.3 t0 -65.45 -44.44 87.22 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.369 179.692 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.67 -35.77 75.43 Favored 'General case' 0 N--CA 1.451 -0.41 0 CA-C-N 115.715 -0.675 . . . . 0.0 109.98 178.531 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.476 ' HG ' ' O ' ' A' ' 14' ' ' ALA . 31.0 mt -61.76 -46.72 88.36 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.453 178.295 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -52.49 -53.02 51.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.734 -0.666 . . . . 0.0 111.073 178.914 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.06 -48.49 62.63 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.757 -177.555 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.36 -47.38 84.43 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.401 -0.363 . . . . 0.0 111.948 -175.644 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.82 -37.61 73.22 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 120.722 0.296 . . . . 0.0 110.476 -177.339 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.5 tttt -61.86 -50.8 70.77 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.576 177.063 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -59.27 -38.83 81.11 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.18 -178.681 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.27 -48.55 81.26 Favored 'General case' 0 C--O 1.233 0.232 0 CA-C-O 121.14 0.495 . . . . 0.0 110.941 177.463 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.21 -41.06 81.89 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.848 177.804 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -61.67 -51.63 67.63 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.749 -0.66 . . . . 0.0 111.852 -178.107 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.69 -28.43 69.94 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 121.099 0.476 . . . . 0.0 111.015 -178.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -79.0 -31.75 44.91 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.691 177.34 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -74.51 -36.95 63.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 121.144 0.497 . . . . 0.0 110.252 -179.848 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -86.84 14.09 7.8 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.549 -0.751 . . . . 0.0 110.833 178.318 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.12 30.2 3.9 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.329 0.585 . . . . 0.0 110.948 179.841 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -88.87 -58.26 2.61 Favored 'General case' 0 C--N 1.32 -0.676 0 CA-C-N 115.723 -0.671 . . . . 0.0 109.198 176.887 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -86.8 66.29 9.38 Favored 'General case' 0 C--N 1.324 -0.518 0 CA-C-N 115.491 -0.777 . . . . 0.0 109.62 174.67 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.048 0 CA-C-N 115.472 -0.785 . . . . 0.0 111.016 -177.016 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.74 0 N-CA-C 111.987 -0.445 . . . . 0.0 111.987 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -76.92 89.7 3.51 Favored 'General case' 0 C--N 1.324 -0.5 0 CA-C-O 120.861 0.362 . . . . 0.0 110.411 178.683 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.3 ttm -95.59 -20.88 18.62 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-N 116.413 -0.358 . . . . 0.0 111.247 -176.859 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 49.4 t30 -61.58 131.98 51.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.084 0.469 . . . . 0.0 111.027 -179.654 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.523 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -77.82 -48.61 2.16 Favored Pre-proline 0 C--N 1.319 -0.719 0 CA-C-N 115.549 -0.751 . . . . 0.0 112.061 -176.831 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.533 ' HA ' ' HB2' ' A' ' 9' ' ' ALA . 32.2 Cg_exo -55.24 -12.29 5.3 Favored 'Trans proline' 0 C--N 1.363 1.306 0 C-N-CA 122.435 2.09 . . . . 0.0 113.483 178.272 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.71 -19.56 64.37 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-O 121.209 0.528 . . . . 0.0 110.923 177.285 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 8.9 mtp180 -116.67 7.45 13.54 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.634 179.803 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.533 ' HB2' ' HA ' ' A' ' 6' ' ' PRO . . . -59.52 -35.98 75.22 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.352 -0.386 . . . . 0.0 111.89 -173.802 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.07 -36.55 72.97 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.273 -0.421 . . . . 0.0 111.366 179.599 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.666 ' HA ' ' HB3' ' A' ' 15' ' ' ALA . . . -94.62 -22.69 18.01 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 116.409 -0.36 . . . . 0.0 111.198 -178.216 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -84.99 -34.87 22.29 Favored 'General case' 0 C--N 1.324 -0.539 0 N-CA-C 111.993 0.368 . . . . 0.0 111.993 -176.288 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -110.84 -57.76 2.19 Favored 'General case' 0 C--N 1.322 -0.598 0 N-CA-C 112.344 0.498 . . . . 0.0 112.344 179.733 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.65 -60.98 2.35 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-O 120.836 0.351 . . . . 0.0 111.808 -174.494 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.666 ' HB3' ' HA ' ' A' ' 11' ' ' ALA . . . -64.88 -24.05 67.42 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.429 -179.641 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -72.01 -44.22 63.79 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.885 0.374 . . . . 0.0 110.674 -179.83 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -59.13 -50.67 73.15 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.441 179.007 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.452 ' O ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 mt -64.11 -34.78 78.83 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.796 -0.638 . . . . 0.0 111.328 -178.867 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -56.17 -53.62 54.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 120.748 0.308 . . . . 0.0 110.949 179.574 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.58 -42.29 67.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.044 -0.525 . . . . 0.0 111.275 -179.458 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -45.22 92.73 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.526 -176.813 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -72.37 -33.27 67.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.597 -0.274 . . . . 0.0 110.405 -178.839 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -63.07 -47.95 80.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.548 176.738 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -65.27 -40.65 94.2 Favored 'General case' 0 N--CA 1.445 -0.688 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.545 179.13 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.12 -51.13 70.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 120.837 0.351 . . . . 0.0 110.773 176.874 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -59.55 -40.7 88.13 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.793 177.518 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -59.44 -54.57 45.15 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.762 178.917 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.97 -35.26 80.11 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.825 -0.625 . . . . 0.0 111.331 -178.295 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.82 -39.41 83.93 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-O 120.729 0.3 . . . . 0.0 110.787 178.74 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -69.18 -30.68 68.94 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.063 179.735 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -100.18 17.9 20.05 Favored 'General case' 0 C--N 1.325 -0.5 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.335 -179.481 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -90.55 48.08 1.5 Allowed 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 120.7 0.286 . . . . 0.0 111.339 -177.632 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.22 -46.2 18.33 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-O 121.148 0.499 . . . . 0.0 110.278 177.6 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -122.6 83.15 2.07 Favored 'General case' 0 C--N 1.324 -0.536 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.507 178.729 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.05 0 CA-C-O 118.251 -0.881 . . . . 0.0 110.148 -179.035 . . . . . . . . 0 0 . 1 stop_ save_