data_1y04_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 1y04 _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 ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.456 -0.138 0 CA-C-O 120.958 0.409 . . . . 0.0 110.755 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -60.31 -33.11 71.91 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.484 177.367 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -51.26 69.32 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.335 175.777 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -66.32 -33.06 74.88 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.397 -0.365 . . . . 0.0 111.45 -178.546 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.83 -46.34 89.91 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.3 177.003 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.33 -37.31 68.92 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.427 178.105 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -59.21 -41.63 89.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.822 -0.626 . . . . 0.0 111.364 -179.533 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -56.44 -33.58 66.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.145 179.483 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -81.78 -48.41 11.65 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.924 177.404 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 115.954 -0.567 . . . . 0.0 111.84 -175.748 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.159 0 CA-C-O 121.026 0.441 . . . . 0.0 111.074 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.99 -32.26 63.33 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.368 177.631 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.33 -53.8 53.25 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.245 177.601 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.8 -32.34 73.51 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-N 115.02 -0.991 . . . . 0.0 111.41 178.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.83 -43.96 91.38 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.114 0.483 . . . . 0.0 110.357 176.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.49 -40.4 80.93 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.547 177.229 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.4 t0 -62.3 -45.5 92.97 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 115.459 -0.792 . . . . 0.0 111.037 -179.812 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.24 -40.87 98.67 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-N 116.365 -0.38 . . . . 0.0 111.23 179.609 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.8 -37.61 88.21 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.728 178.268 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.0 178.301 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.207 0 CA-C-O 121.05 0.452 . . . . 0.0 110.944 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.29 -33.71 76.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.461 177.901 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.02 -43.15 96.47 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.035 -0.53 . . . . 0.0 110.364 178.309 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -61.85 -37.85 86.04 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.898 179.794 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.19 -46.22 67.99 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.487 177.107 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.65 -30.41 71.43 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.989 -179.394 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -59.41 -45.54 91.23 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.55 177.237 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.45 -36.45 45.41 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.925 -179.597 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.81 -36.68 84.68 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.11 -0.496 . . . . 0.0 111.137 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.375 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.806 178.443 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.108 0 CA-C-O 121.097 0.475 . . . . 0.0 110.707 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.34 -24.99 64.88 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.476 177.223 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.443 ' HA ' ' HD3' ' A' ' 23' ' ' LYS . 14.1 mmtt -73.09 -42.2 63.24 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 120.929 0.395 . . . . 0.0 110.251 178.345 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -66.97 -39.1 87.11 Favored 'General case' 0 C--N 1.326 -0.413 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.518 178.026 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.17 -47.27 83.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.842 177.397 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.83 -40.13 94.21 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.902 179.543 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -63.47 -47.13 83.1 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.892 179.644 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.1 -42.93 93.57 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.756 178.78 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.37 -35.54 80.74 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.302 -0.408 . . . . 0.0 110.9 179.819 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.329 0 CA-C-O 121.068 0.461 . . . . 0.0 110.288 176.454 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.462 0.165 0 N-CA-C 111.848 0.314 . . . . 0.0 111.848 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.95 -30.02 67.58 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 120.953 0.406 . . . . 0.0 110.887 178.624 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 tptm -83.5 -45.29 13.76 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.563 177.386 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -67.97 -18.73 64.83 Favored 'General case' 0 C--O 1.235 0.308 0 CA-C-N 115.896 -0.593 . . . . 0.0 112.288 -176.771 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.49 -49.38 61.96 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.781 -179.079 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.27 -32.12 71.94 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.882 0.373 . . . . 0.0 111.463 -178.825 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.3 -49.7 13.18 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 120.965 0.412 . . . . 0.0 110.321 -179.341 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.82 -35.3 76.15 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.803 -0.635 . . . . 0.0 111.479 -178.436 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.55 -41.92 98.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.273 179.666 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.181 -178.842 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.186 0 CA-C-O 121.159 0.504 . . . . 0.0 110.862 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.541 ' HA ' ' HD2' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -78.86 -29.97 44.81 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 116.022 -0.536 . . . . 0.0 109.93 175.863 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.09 -47.23 74.91 Favored 'General case' 0 CA--C 1.513 -0.468 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.33 -179.713 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -56.73 -30.65 63.75 Favored 'General case' 0 C--N 1.321 -0.674 0 CA-C-N 115.341 -0.845 . . . . 0.0 112.349 -174.088 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.94 -49.82 73.25 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 116.278 -0.419 . . . . 0.0 111.04 177.876 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -80.84 -31.27 35.54 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.82 -178.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.4 t70 -60.11 -37.54 80.32 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.947 179.834 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -58.98 -42.68 90.54 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.798 177.474 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.32 -35.25 73.52 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.921 179.545 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.43 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.805 179.195 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.235 0.333 0 CA-C-O 121.191 0.519 . . . . 0.0 110.619 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.71 -38.35 90.68 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.449 176.593 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -57.91 -44.54 86.89 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.033 -179.364 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.47 -36.24 83.55 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-O 120.986 0.422 . . . . 0.0 111.023 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.27 -43.46 67.16 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.529 179.069 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.65 -35.36 80.57 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.893 178.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.7 t70 -64.99 -40.9 95.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.512 177.377 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.65 -40.03 84.55 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.559 177.003 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -65.82 -26.78 67.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.987 178.496 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.289 0 CA-C-O 121.036 0.446 . . . . 0.0 110.374 176.999 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.236 0.393 0 CA-C-O 120.759 0.314 . . . . 0.0 111.627 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.52 -41.79 68.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.094 -177.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.44 -48.1 80.04 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.005 -0.543 . . . . 0.0 111.464 -177.644 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -72.82 -31.05 64.54 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.311 -179.099 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -47.15 79.39 Favored 'General case' 0 C--O 1.234 0.288 0 CA-C-N 116.412 -0.358 . . . . 0.0 110.997 -179.02 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.07 -38.61 89.46 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.855 -0.611 . . . . 0.0 111.045 -179.292 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -62.24 -44.08 97.37 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.19 -177.748 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.6 -23.78 45.76 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.362 -178.535 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.16 -31.87 72.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.34 -0.391 . . . . 0.0 111.702 -176.757 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.37 0 CA-C-O 121.016 0.436 . . . . 0.0 111.297 -179.043 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.457 -0.116 0 CA-C-O 121.058 0.456 . . . . 0.0 110.579 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.4 mtmt -66.78 -31.15 71.59 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.998 178.851 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -41.08 95.29 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.647 -179.34 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -57.69 -34.64 69.64 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.787 -178.893 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -66.77 -40.39 88.2 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.959 0.409 . . . . 0.0 111.135 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.08 56.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.441 179.135 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.45 -46.14 89.61 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.373 -0.83 . . . . 0.0 110.906 178.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.55 -37.94 79.77 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.416 -179.624 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.95 -41.72 95.23 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.031 -179.068 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.372 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.675 179.52 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.462 0.151 0 N-CA-C 111.966 0.358 . . . . 0.0 111.966 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 tptp -60.62 -38.05 83.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.866 0.365 . . . . 0.0 110.869 179.018 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -43.53 57.57 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.421 -179.532 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.33 -32.05 73.5 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.91 179.578 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.42 -44.07 96.13 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.811 176.078 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.72 -39.13 90.86 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.891 179.682 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.0 t70 -68.38 -36.14 78.74 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.927 -0.578 . . . . 0.0 110.694 179.745 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.5 -28.73 68.6 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.22 -0.445 . . . . 0.0 111.164 177.631 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.97 -28.04 67.94 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.807 177.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.399 0 CA-C-O 121.257 0.551 . . . . 0.0 110.072 176.955 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.461 0.088 0 CA-C-O 120.78 0.324 . . . . 0.0 111.523 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.08 -35.27 71.15 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.0 178.307 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.3 mttp -71.34 -49.66 40.22 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.443 179.891 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.7 -43.91 97.21 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-N 115.303 -0.862 . . . . 0.0 111.315 179.364 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.22 -42.12 96.73 Favored 'General case' 0 C--O 1.233 0.22 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.189 179.438 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.62 90.65 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.082 0.468 . . . . 0.0 110.342 178.75 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.0 t70 -61.55 -44.24 97.41 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.421 -0.809 . . . . 0.0 110.963 178.906 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.31 -36.45 81.52 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.21 179.356 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -68.06 -30.92 70.25 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.06 179.313 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.41 0 CA-C-O 121.127 0.489 . . . . 0.0 110.369 178.496 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.166 0 CA-C-O 121.105 0.479 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.5 mttt -70.59 -40.17 73.4 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.53 179.409 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.1 mttm -60.02 -38.7 83.45 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.453 -178.594 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -39.93 95.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.853 0.359 . . . . 0.0 111.135 -177.85 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.12 -43.16 68.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.595 179.794 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.89 -46.09 83.21 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.067 -179.795 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -62.21 -43.52 98.63 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.062 -179.153 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.35 -48.04 83.46 Favored 'General case' 0 C--O 1.235 0.31 0 CA-C-N 115.905 -0.589 . . . . 0.0 111.132 -179.823 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.44 -44.02 95.76 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.026 -0.534 . . . . 0.0 111.015 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.563 -178.862 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.169 0 CA-C-O 120.92 0.39 . . . . 0.0 110.685 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.62 -39.69 95.01 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.121 0.486 . . . . 0.0 109.963 176.173 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.456 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -59.15 -44.65 92.1 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.672 178.424 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.96 -34.31 77.82 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.417 -0.356 . . . . 0.0 111.566 179.495 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.35 -48.43 78.0 Favored 'General case' 0 C--O 1.235 0.309 0 CA-C-O 120.989 0.423 . . . . 0.0 110.657 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.28 -35.83 80.3 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.356 177.305 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . 0.456 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.4 OUTLIER -63.99 -49.78 71.15 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.584 -0.735 . . . . 0.0 111.367 -178.288 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.42 -38.8 81.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.121 -178.775 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.38 -45.25 66.39 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.645 177.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.018 -0.537 . . . . 0.0 111.586 -178.112 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.212 0 CA-C-O 120.879 0.371 . . . . 0.0 111.427 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 18.8 mmtt -63.21 -32.38 73.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.32 177.699 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tptm -75.07 -38.55 61.28 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.299 177.566 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -63.13 -35.83 81.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.865 0.364 . . . . 0.0 111.134 179.618 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.41 -46.11 91.51 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.644 177.799 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.05 -38.27 79.03 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.366 178.501 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 t0 -55.07 -47.61 74.62 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.445 -0.798 . . . . 0.0 110.501 177.544 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.77 -40.3 84.03 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.072 178.92 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.09 -35.21 80.01 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.377 -0.374 . . . . 0.0 111.46 -178.79 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.921 178.234 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.212 0 CA-C-O 120.724 0.297 . . . . 0.0 110.892 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.0 mmtp -66.17 -32.06 73.27 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.355 178.018 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.4 tttt -65.3 -40.84 94.32 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.687 178.174 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -38.49 89.99 Favored 'General case' 0 C--O 1.234 0.25 0 CA-C-O 120.913 0.387 . . . . 0.0 110.838 177.206 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.26 -42.0 84.63 Favored 'General case' 0 C--O 1.235 0.333 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.386 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.77 -45.11 94.19 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.671 177.349 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.9 t70 -57.02 -47.56 80.6 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.792 -0.64 . . . . 0.0 111.011 179.04 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.27 -37.77 86.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.879 -0.6 . . . . 0.0 111.205 179.434 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -69.99 -41.64 74.13 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.096 179.887 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.811 179.326 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.165 0 CA-C-O 120.345 0.117 . . . . 0.0 111.236 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.09 -37.17 53.08 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.475 -0.329 . . . . 0.0 111.446 179.458 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -67.91 -47.23 69.36 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.018 0.437 . . . . 0.0 110.476 178.401 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -35.71 81.33 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.863 -0.608 . . . . 0.0 111.115 178.776 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.4 -39.68 92.47 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.31 177.06 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.37 -34.88 78.21 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.619 177.191 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.7 t0 -64.89 -49.86 68.79 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.577 178.852 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.51 -34.0 77.21 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.167 179.536 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -73.74 -31.12 63.2 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.099 178.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.398 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.833 179.626 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.199 0 CA-C-O 120.62 0.248 . . . . 0.0 111.64 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -66.17 -23.49 66.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.733 0.301 . . . . 0.0 110.842 -178.484 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.89 -50.37 50.22 Favored 'General case' 0 C--N 1.33 -0.252 0 N-CA-C 109.753 -0.462 . . . . 0.0 109.753 176.107 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.25 -35.97 76.69 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 115.511 -0.768 . . . . 0.0 111.362 178.912 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -51.41 69.64 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.364 -0.38 . . . . 0.0 110.659 177.291 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.97 -39.65 90.56 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.86 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 35.9 t70 -57.47 -45.75 84.44 Favored 'General case' 0 C--O 1.236 0.352 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.67 178.36 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -70.05 -37.83 75.65 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.744 178.823 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -62.95 -41.57 99.55 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.412 -0.358 . . . . 0.0 111.24 179.718 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.39 0 CA-C-O 120.924 0.392 . . . . 0.0 110.869 179.077 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.209 0 CA-C-O 120.558 0.218 . . . . 0.0 111.539 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -62.03 -38.16 87.63 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.776 178.643 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.29 -43.97 76.53 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.637 -178.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -65.59 -36.56 84.09 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-O 120.96 0.41 . . . . 0.0 110.748 179.119 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.91 -41.52 91.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.619 177.513 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.57 -38.88 90.81 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.069 0.461 . . . . 0.0 110.518 177.408 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -58.96 -49.48 77.72 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.363 176.463 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.07 -38.5 90.99 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.466 -0.788 . . . . 0.0 110.903 178.859 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.79 -32.68 72.01 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.148 179.119 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.172 179.448 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.677 0.275 . . . . 0.0 111.08 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mmtt -61.53 -36.29 80.14 Favored 'General case' 0 C--O 1.235 0.313 0 CA-C-O 121.121 0.486 . . . . 0.0 110.161 176.534 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 tttm -73.08 -45.75 55.42 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.698 -0.683 . . . . 0.0 109.799 177.657 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.3 m -58.97 -44.57 91.57 Favored 'General case' 0 CA--C 1.532 0.27 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.501 178.57 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.13 -48.63 79.28 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 116.387 -0.369 . . . . 0.0 111.16 -179.391 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.13 -43.38 98.53 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.222 0.534 . . . . 0.0 110.534 178.629 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -59.07 -41.79 88.84 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.317 -0.856 . . . . 0.0 110.965 178.749 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -77.46 -31.41 53.74 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.878 -0.601 . . . . 0.0 111.605 -177.743 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.3 -29.02 69.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.1 0.476 . . . . 0.0 111.554 -177.628 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.383 0 CA-C-N 116.071 -0.513 . . . . 0.0 110.766 178.343 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.184 0 CA-C-O 121.076 0.465 . . . . 0.0 111.465 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.7 mttm -74.68 -24.9 58.86 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.075 -179.531 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.2 -37.37 80.82 Favored 'General case' 0 C--N 1.328 -0.358 0 N-CA-C 109.707 -0.479 . . . . 0.0 109.707 176.07 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 22.1 m -69.23 -46.13 68.11 Favored 'General case' 0 N--CA 1.451 -0.394 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.567 175.646 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -55.67 -42.48 75.16 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.971 -178.169 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.46 -50.32 63.73 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.083 -179.311 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -64.99 -43.05 93.84 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.389 -176.867 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.71 -39.94 86.28 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.367 -0.379 . . . . 0.0 111.092 179.498 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.65 -40.16 66.57 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.788 178.918 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.939 -179.492 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.7 0 N-CA-C 111.804 -0.518 . . . . 0.0 111.804 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -60.08 -51.57 69.04 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-O 120.964 0.411 . . . . 0.0 110.764 -179.323 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 7.7 mtt -91.33 131.32 36.9 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 116.072 -0.513 . . . . 0.0 109.836 177.054 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -83.74 116.11 22.53 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.3 179.263 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -69.61 -51.54 15.92 Favored Pre-proline 0 C--N 1.32 -0.713 0 CA-C-N 115.615 -0.721 . . . . 0.0 112.41 -175.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 47.8 Cg_exo -57.6 -46.11 29.25 Favored 'Trans proline' 0 C--N 1.353 0.806 0 C-N-CA 121.821 1.681 . . . . 0.0 112.367 178.841 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -64.28 -35.69 81.66 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.922 -0.581 . . . . 0.0 111.356 -178.593 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.7 mtt-85 -57.29 -45.13 84.43 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.219 -179.209 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -79.1 -32.6 44.64 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.29 -0.414 . . . . 0.0 111.453 -178.03 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -72.74 -50.48 24.35 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.31 -0.404 . . . . 0.0 111.335 -177.853 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.45 -2.01 51.95 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 116.241 -0.436 . . . . 0.0 111.613 -177.131 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.0 -42.66 76.73 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.528 -178.64 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.59 -35.71 81.87 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-O 120.966 0.412 . . . . 0.0 111.438 -179.275 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -68.65 -42.83 77.39 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-O 121.129 0.49 . . . . 0.0 110.324 177.693 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.05 -33.89 76.83 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.44 177.807 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.85 -49.14 76.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.707 -0.679 . . . . 0.0 110.595 178.656 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.92 -38.41 90.86 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.15 -179.275 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.51 -24.54 61.17 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.972 -179.855 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.99 -22.05 65.03 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.92 0.39 . . . . 0.0 110.622 178.342 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.12 -42.61 79.97 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.414 177.092 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -79.47 -38.4 34.63 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.755 179.523 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -60.31 -33.11 71.91 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.484 177.367 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -51.26 69.32 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.335 175.777 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -66.32 -33.06 74.88 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.397 -0.365 . . . . 0.0 111.45 -178.546 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.83 -46.34 89.91 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.3 177.003 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.33 -37.31 68.92 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.427 178.105 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -59.21 -41.63 89.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.822 -0.626 . . . . 0.0 111.364 -179.533 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -56.44 -33.58 66.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.145 179.483 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -81.78 -48.41 11.65 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.924 177.404 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -62.68 -47.81 82.01 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.954 -0.567 . . . . 0.0 111.84 -175.748 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -70.64 -17.88 62.86 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-O 120.948 0.404 . . . . 0.0 111.293 -177.886 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -81.98 -16.66 49.64 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-O 121.276 0.56 . . . . 0.0 110.281 177.066 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -100.3 -55.54 2.59 Favored 'General case' 0 C--N 1.324 -0.52 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.651 179.018 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -86.62 74.0 9.95 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.471 -179.299 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.846 0 CA-C-O 118.761 -0.638 . . . . 0.0 109.854 -179.984 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.667 0 N-CA-C 111.623 -0.591 . . . . 0.0 111.623 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -78.61 153.37 31.17 Favored 'General case' 0 C--N 1.325 -0.499 0 CA-C-O 120.586 0.231 . . . . 0.0 110.414 178.762 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.28 23.91 8.64 Favored 'General case' 0 C--N 1.325 -0.489 0 CA-C-O 120.95 0.405 . . . . 0.0 110.803 -179.313 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -76.21 -50.77 13.59 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.309 0.576 . . . . 0.0 110.815 -178.41 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -62.63 -49.92 80.63 Favored Pre-proline 0 C--N 1.316 -0.852 0 CA-C-N 115.305 -0.861 . . . . 0.0 111.427 178.206 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 74.5 Cg_exo -53.44 -31.12 56.57 Favored 'Trans proline' 0 C--N 1.358 1.066 0 C-N-CA 122.302 2.002 . . . . 0.0 112.847 175.161 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -76.02 -36.23 59.21 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 121.029 0.442 . . . . 0.0 110.658 178.651 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.59 -14.77 60.82 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.844 -0.616 . . . . 0.0 111.203 -178.292 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -57.69 -29.94 65.07 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.326 -0.397 . . . . 0.0 111.522 -179.857 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.77 -42.02 91.35 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.035 0.445 . . . . 0.0 110.986 178.364 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -77.36 -22.77 51.26 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.612 -179.244 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.406 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.1 OUTLIER -57.01 -40.26 76.31 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.545 177.636 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.17 -40.37 89.74 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.529 178.892 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -71.18 -39.56 71.78 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.364 -0.38 . . . . 0.0 110.764 -177.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.48 -27.03 51.81 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.152 -179.652 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.406 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 3.9 t0 -60.96 -42.01 97.47 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.347 -0.388 . . . . 0.0 110.617 179.325 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.59 -36.73 83.65 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 121.233 0.54 . . . . 0.0 110.52 177.657 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.5 tp -69.17 -41.95 76.52 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.275 178.225 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -66.37 -38.63 87.99 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.751 178.279 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -60.0 -42.23 93.8 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.608 177.172 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.98 -32.8 74.23 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.074 178.031 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.99 -32.26 63.33 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.368 177.631 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.33 -53.8 53.25 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.245 177.601 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.8 -32.34 73.51 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-N 115.02 -0.991 . . . . 0.0 111.41 178.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.83 -43.96 91.38 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.114 0.483 . . . . 0.0 110.357 176.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.49 -40.4 80.93 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.547 177.229 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.4 t0 -62.3 -45.5 92.97 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 115.459 -0.792 . . . . 0.0 111.037 -179.812 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.24 -40.87 98.67 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-N 116.365 -0.38 . . . . 0.0 111.23 179.609 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.8 -37.61 88.21 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.728 178.268 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.31 -37.08 66.3 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.0 178.301 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.77 -39.45 93.64 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.084 0.469 . . . . 0.0 110.421 177.121 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -94.13 46.49 1.17 Allowed 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 116.064 -0.517 . . . . 0.0 110.126 176.765 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.56 -39.34 90.76 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.862 -179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -128.85 41.85 3.41 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-O 121.276 0.56 . . . . 0.0 110.185 179.37 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.252 1.191 0 CA-C-O 118.213 -0.899 . . . . 0.0 109.738 -179.871 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . 0.442 ' HA2' ' HB3' ' A' ' 11' ' ' ALA . . . . . . . . 0 N--CA 1.481 1.646 0 N-CA-C 112.283 -0.327 . . . . 0.0 112.283 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -63.28 166.57 6.12 Favored 'General case' 0 C--O 1.236 0.355 0 CA-C-O 121.05 0.452 . . . . 0.0 111.943 -177.216 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 8.0 mtm -76.85 55.82 1.13 Allowed 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.754 -0.657 . . . . 0.0 111.689 -178.901 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 8.6 t-20 -116.91 160.96 20.09 Favored 'General case' 0 C--N 1.323 -0.545 0 N-CA-C 108.748 -0.834 . . . . 0.0 108.748 173.9 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.477 ' HB2' ' HD3' ' A' ' 6' ' ' PRO . . . -61.46 -60.61 9.91 Favored Pre-proline 0 CA--C 1.538 0.51 0 N-CA-C 111.751 0.278 . . . . 0.0 111.751 -176.175 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.477 ' HD3' ' HB2' ' A' ' 5' ' ' ALA . 11.6 Cg_exo -72.75 -11.28 25.81 Favored 'Trans proline' 0 C--N 1.355 0.902 0 C-N-CA 122.121 1.881 . . . . 0.0 112.375 -179.478 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -88.5 -15.6 34.87 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.135 -178.411 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.74 1.08 57.47 Favored 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.584 178.146 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.479 ' O ' ' HD3' ' A' ' 12' ' ' LYS . . . -64.94 -57.83 7.74 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.235 -178.067 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -88.09 -3.9 58.83 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-O 121.139 0.495 . . . . 0.0 111.015 -179.442 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.442 ' HB3' ' HA2' ' A' ' 1' ' ' GLY . . . -92.92 -20.16 20.92 Favored 'General case' 0 C--N 1.325 -0.5 0 CA-C-N 115.996 -0.547 . . . . 0.0 111.458 -178.875 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.479 ' HD3' ' O ' ' A' ' 9' ' ' ALA . 0.0 OUTLIER -60.3 -31.45 70.28 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 116.321 -0.4 . . . . 0.0 111.339 -176.906 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -59.03 -49.43 77.94 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.779 0.323 . . . . 0.0 111.044 179.876 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -72.23 -38.53 68.92 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 116.016 -0.538 . . . . 0.0 110.923 179.864 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -63.75 -44.33 93.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.202 -179.245 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.0 t70 -67.83 -41.55 82.85 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 116.02 -0.536 . . . . 0.0 111.283 -179.453 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -60.54 -38.89 85.93 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 121.024 0.44 . . . . 0.0 110.339 177.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.1 tp -66.54 -39.85 88.77 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.615 177.319 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.59 -31.77 72.06 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.972 179.83 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.38 -44.53 82.83 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 121.051 0.453 . . . . 0.0 110.371 177.016 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -71.64 -28.33 63.69 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.944 178.856 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.29 -33.71 76.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.461 177.901 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.02 -43.15 96.47 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.035 -0.53 . . . . 0.0 110.364 178.309 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -61.85 -37.85 86.04 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.898 179.794 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.19 -46.22 67.99 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.487 177.107 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.65 -30.41 71.43 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.989 -179.394 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -59.41 -45.54 91.23 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.55 177.237 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.45 -36.45 45.41 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.925 -179.597 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.81 -36.68 84.68 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.11 -0.496 . . . . 0.0 111.137 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -72.68 -40.42 66.26 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.806 178.443 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.03 -56.29 23.96 Favored 'General case' 0 C--O 1.233 0.232 0 CA-C-O 121.133 0.492 . . . . 0.0 110.73 179.417 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.54 60.54 1.0 Allowed 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.214 177.386 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -68.34 -63.08 1.13 Allowed 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.991 -0.55 . . . . 0.0 111.007 -178.161 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -89.19 59.38 4.89 Favored 'General case' 0 C--N 1.323 -0.578 0 CA-C-O 121.046 0.45 . . . . 0.0 110.41 179.22 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.925 0 CA-C-O 118.527 -0.749 . . . . 0.0 110.601 -177.854 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.5 0 N-CA-C 111.868 -0.493 . . . . 0.0 111.868 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -90.84 136.57 32.98 Favored 'General case' 0 C--N 1.32 -0.695 0 N-CA-C 110.071 -0.344 . . . . 0.0 110.071 178.691 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 73.78 105.85 0.07 Allowed 'General case' 0 N--CA 1.466 0.335 0 O-C-N 123.993 0.808 . . . . 0.0 111.431 178.554 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.469 ' OD1' ' HD2' ' A' ' 6' ' ' PRO . 0.9 OUTLIER -60.93 150.4 33.36 Favored 'General case' 0 C--O 1.235 0.298 0 CA-C-N 116.009 -0.542 . . . . 0.0 110.588 177.299 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.71 -53.18 63.39 Favored Pre-proline 0 CA--C 1.54 0.574 0 N-CA-C 112.317 0.488 . . . . 0.0 112.317 -179.202 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.469 ' HD2' ' OD1' ' A' ' 4' ' ' ASN . 52.3 Cg_exo -55.97 -30.86 79.76 Favored 'Trans proline' 0 C--N 1.358 1.041 0 C-N-CA 122.41 2.073 . . . . 0.0 112.677 177.55 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -65.71 -40.73 92.55 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-O 121.038 0.447 . . . . 0.0 110.408 179.189 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 26.9 mtt180 -73.37 -32.34 64.44 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 121.226 0.536 . . . . 0.0 110.179 177.424 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -65.7 -40.91 92.79 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 115.639 -0.71 . . . . 0.0 110.83 178.235 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -71.13 -16.4 62.55 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-N 116.03 -0.532 . . . . 0.0 111.507 -179.687 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.77 -23.28 29.28 Favored 'General case' 0 C--N 1.325 -0.494 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.641 179.007 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -32.61 72.34 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.978 -0.555 . . . . 0.0 111.651 -176.751 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -61.11 -29.86 70.02 Favored 'General case' 0 C--N 1.327 -0.39 0 N-CA-C 111.928 0.344 . . . . 0.0 111.928 -176.65 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -72.08 -41.58 67.16 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 120.997 0.427 . . . . 0.0 110.654 178.266 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.81 -36.77 62.45 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.88 -178.912 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -59.6 -50.48 73.73 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.728 179.235 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.99 -38.43 88.57 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.721 179.124 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.455 HD13 ' HA ' ' A' ' 18' ' ' LEU . 13.3 tp -61.94 -40.49 95.7 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.798 -0.637 . . . . 0.0 111.244 179.763 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -62.8 -38.13 89.47 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.945 179.871 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -72.19 -38.31 69.08 Favored 'General case' 0 C--N 1.324 -0.509 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.743 179.204 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -67.64 -29.69 69.06 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.707 179.182 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.34 -24.99 64.88 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.476 177.223 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.443 ' HA ' ' HD3' ' A' ' 23' ' ' LYS . 14.1 mmtt -73.09 -42.2 63.24 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 120.929 0.395 . . . . 0.0 110.251 178.345 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -66.97 -39.1 87.11 Favored 'General case' 0 C--N 1.326 -0.413 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.518 178.026 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.17 -47.27 83.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.842 177.397 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.83 -40.13 94.21 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.902 179.543 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -63.47 -47.13 83.1 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.892 179.644 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.1 -42.93 93.57 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.756 178.78 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.37 -35.54 80.74 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.302 -0.408 . . . . 0.0 110.9 179.819 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -62.43 -42.48 99.48 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 121.068 0.461 . . . . 0.0 110.288 176.454 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.85 -38.55 79.85 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.966 -0.561 . . . . 0.0 110.838 178.19 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -63.62 -42.48 98.2 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.124 179.137 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -75.33 -1.37 23.35 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.268 -0.423 . . . . 0.0 111.334 179.824 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -110.83 1.72 17.87 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.269 176.57 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.873 0 CA-C-O 118.393 -0.813 . . . . 0.0 110.347 -177.917 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.566 0 N-CA-C 111.811 -0.516 . . . . 0.0 111.811 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.5 m 59.09 -152.24 0.41 Allowed 'General case' 0 C--O 1.233 0.218 0 C-N-CA 122.776 0.431 . . . . 0.0 111.228 179.329 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' MET . . . . . 0.42 ' C ' ' HD2' ' A' ' 6' ' ' PRO . 0.2 OUTLIER -106.69 47.43 0.88 Allowed 'General case' 0 C--N 1.327 -0.388 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 179.767 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.3 t-20 -63.25 -41.99 99.14 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.63 -175.491 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.459 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -68.85 -53.18 15.61 Favored Pre-proline 0 C--N 1.318 -0.793 0 CA-C-N 115.957 -0.565 . . . . 0.0 111.502 -179.319 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.459 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 52.7 Cg_exo -57.89 -29.8 87.53 Favored 'Trans proline' 0 C--N 1.356 0.97 0 C-N-CA 122.18 1.92 . . . . 0.0 112.557 177.126 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.27 -30.81 69.0 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.355 -0.384 . . . . 0.0 111.007 179.253 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.0 tpp85 -78.65 -32.2 47.14 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-O 121.159 0.504 . . . . 0.0 110.439 179.53 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -88.36 -1.95 58.32 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.7 -0.682 . . . . 0.0 110.813 179.495 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.45 ' O ' ' HB2' ' A' ' 14' ' ' ALA . . . -57.85 -16.62 12.32 Favored 'General case' 0 N--CA 1.463 0.193 0 N-CA-C 112.889 0.7 . . . . 0.0 112.889 -173.762 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -54.73 -41.3 70.21 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-O 120.974 0.416 . . . . 0.0 110.841 176.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.59 -45.31 16.03 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.828 176.671 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.421 ' O ' ' HB3' ' A' ' 17' ' ' ALA . 0.2 OUTLIER -61.49 -33.59 74.04 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 115.987 -0.551 . . . . 0.0 112.271 -175.712 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.45 ' HB2' ' O ' ' A' ' 10' ' ' ALA . . . -61.67 -44.01 97.76 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 120.642 0.258 . . . . 0.0 110.823 178.787 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.25 -40.88 70.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.802 -179.27 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.69 -46.8 80.85 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.826 -179.685 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.421 ' HB3' ' O ' ' A' ' 13' ' ' THR . . . -63.94 -34.75 78.66 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.991 -0.55 . . . . 0.0 111.355 -179.037 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -65.5 -35.42 80.84 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.96 0.41 . . . . 0.0 110.726 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -72.34 -42.84 64.9 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.354 178.323 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.9 -41.47 95.56 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.966 178.688 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.75 -28.36 65.82 Favored 'General case' 0 C--N 1.332 -0.182 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.848 -179.035 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.95 -30.02 67.58 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 120.953 0.406 . . . . 0.0 110.887 178.624 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 tptm -83.5 -45.29 13.76 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.563 177.386 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -67.97 -18.73 64.83 Favored 'General case' 0 C--O 1.235 0.308 0 CA-C-N 115.896 -0.593 . . . . 0.0 112.288 -176.771 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.49 -49.38 61.96 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.781 -179.079 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.27 -32.12 71.94 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.882 0.373 . . . . 0.0 111.463 -178.825 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.3 -49.7 13.18 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 120.965 0.412 . . . . 0.0 110.321 -179.341 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.82 -35.3 76.15 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.803 -0.635 . . . . 0.0 111.479 -178.436 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.55 -41.92 98.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.273 179.666 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.53 -28.37 51.98 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.181 -178.842 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -76.51 -8.7 57.73 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.064 -0.517 . . . . 0.0 111.58 -177.677 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -74.06 -6.11 45.6 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.396 -0.365 . . . . 0.0 111.539 -178.707 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.99 14.12 22.81 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 121.014 0.435 . . . . 0.0 111.007 -179.601 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -122.24 47.87 1.84 Allowed 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 121.272 0.558 . . . . 0.0 110.61 179.872 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.058 0 CA-C-O 118.612 -0.708 . . . . 0.0 110.648 -178.607 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.996 0 N-CA-C 112.084 -0.406 . . . . 0.0 112.084 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -73.64 115.73 13.39 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-O 120.821 0.344 . . . . 0.0 110.557 179.61 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -81.42 53.74 2.15 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.226 0.536 . . . . 0.0 111.292 -178.726 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 16.9 t-20 -111.74 130.45 55.78 Favored 'General case' 0 C--N 1.322 -0.598 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 177.212 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -98.95 -56.9 0.17 Allowed Pre-proline 0 C--N 1.318 -0.798 0 N-CA-C 112.575 0.583 . . . . 0.0 112.575 -174.659 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 37.8 Cg_exo -60.69 -39.69 61.49 Favored 'Trans proline' 0 C--N 1.354 0.858 0 C-N-CA 122.11 1.874 . . . . 0.0 112.539 -176.625 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -60.62 -46.3 90.81 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 115.87 -0.605 . . . . 0.0 111.333 -178.55 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.569 ' O ' ' HB2' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -76.69 -35.49 57.85 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.972 -177.2 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.2 -30.69 70.69 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.434 -0.348 . . . . 0.0 111.055 -178.943 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.92 -52.5 64.95 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.189 -179.7 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -87.9 -5.24 58.67 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.455 -0.339 . . . . 0.0 111.439 -178.228 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.569 ' HB2' ' O ' ' A' ' 8' ' ' ARG . 0.3 OUTLIER -82.39 -9.87 59.28 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.443 -0.344 . . . . 0.0 111.744 179.603 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -49.7 -46.41 50.02 Favored 'General case' 0 CA--C 1.534 0.347 0 N-CA-C 113.256 0.836 . . . . 0.0 113.256 -170.608 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.04 -45.56 94.27 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.881 0.372 . . . . 0.0 111.151 -179.473 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.41 -33.46 69.47 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-O 121.051 0.453 . . . . 0.0 110.519 179.5 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -37.4 84.5 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 115.715 -0.675 . . . . 0.0 110.451 178.835 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.47 -38.83 91.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.039 -0.528 . . . . 0.0 110.65 177.514 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -67.32 -39.61 85.9 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 120.994 0.426 . . . . 0.0 110.184 176.217 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -62.16 -40.77 97.09 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.392 178.051 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.85 -35.6 80.41 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.997 -0.547 . . . . 0.0 110.828 177.237 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -68.43 -29.79 68.53 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-O 121.159 0.504 . . . . 0.0 110.862 177.676 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.541 ' HA ' ' HD2' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -78.86 -29.97 44.81 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 116.022 -0.536 . . . . 0.0 109.93 175.863 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.09 -47.23 74.91 Favored 'General case' 0 CA--C 1.513 -0.468 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.33 -179.713 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -56.73 -30.65 63.75 Favored 'General case' 0 C--N 1.321 -0.674 0 CA-C-N 115.341 -0.845 . . . . 0.0 112.349 -174.088 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.94 -49.82 73.25 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 116.278 -0.419 . . . . 0.0 111.04 177.876 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -80.84 -31.27 35.54 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.82 -178.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.4 t70 -60.11 -37.54 80.32 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.947 179.834 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -58.98 -42.68 90.54 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.798 177.474 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.32 -35.25 73.52 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.921 179.545 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -66.2 -34.96 79.2 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.805 179.195 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -70.77 -8.6 53.54 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.123 -0.489 . . . . 0.0 111.484 -178.402 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -84.48 -6.46 59.38 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-O 120.785 0.326 . . . . 0.0 111.153 179.429 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.09 -32.28 68.87 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.395 -0.366 . . . . 0.0 111.28 -178.515 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -98.17 10.43 40.56 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.201 0.524 . . . . 0.0 110.987 -179.418 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.995 0 CA-C-O 118.353 -0.832 . . . . 0.0 110.262 -179.317 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.751 0 N-CA-C 112.009 -0.437 . . . . 0.0 112.009 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -94.17 49.6 1.32 Allowed 'General case' 0 C--N 1.326 -0.446 0 CA-C-O 121.237 0.542 . . . . 0.0 110.512 -179.849 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 5.4 mtt -146.49 123.15 11.17 Favored 'General case' 0 C--N 1.324 -0.508 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.074 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.442 ' HB2' ' HB3' ' A' ' 7' ' ' ALA . 0.0 OUTLIER -80.68 120.2 24.29 Favored 'General case' 0 C--N 1.322 -0.591 0 N-CA-C 109.781 -0.452 . . . . 0.0 109.781 179.17 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.518 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -55.83 -50.34 87.71 Favored Pre-proline 0 CA--C 1.536 0.413 0 N-CA-C 112.849 0.685 . . . . 0.0 112.849 -176.527 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.518 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 44.0 Cg_exo -58.27 -41.0 71.0 Favored 'Trans proline' 0 C--N 1.357 0.974 0 C-N-CA 121.986 1.791 . . . . 0.0 112.159 178.119 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.442 ' HB3' ' HB2' ' A' ' 4' ' ' ASN . . . -68.02 -43.01 79.78 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.874 -179.33 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.6 mmm180 -65.22 -40.97 94.83 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.699 179.198 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.81 -36.81 83.22 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.412 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.12 -16.73 60.52 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 121.122 0.487 . . . . 0.0 111.002 179.071 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -92.19 -19.36 22.31 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.993 -0.549 . . . . 0.0 110.763 178.658 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -39.21 85.57 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.955 -178.72 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -44.71 96.24 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.968 178.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -68.87 -44.83 72.51 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.959 -179.613 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.21 -37.74 86.52 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.966 -0.561 . . . . 0.0 111.121 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.49 -51.42 69.54 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.634 179.014 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.1 -38.67 91.46 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.993 -179.862 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 8.7 tp -62.21 -47.55 83.96 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.896 179.372 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.22 -31.62 72.11 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.973 -179.747 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -63.85 -48.11 78.05 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.465 -0.334 . . . . 0.0 110.729 177.831 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -69.5 -31.16 69.24 Favored 'General case' 0 C--O 1.235 0.333 0 CA-C-O 121.191 0.519 . . . . 0.0 110.619 178.272 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.71 -38.35 90.68 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.449 176.593 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -57.91 -44.54 86.89 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.033 -179.364 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.47 -36.24 83.55 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-O 120.986 0.422 . . . . 0.0 111.023 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.27 -43.46 67.16 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.529 179.069 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.65 -35.36 80.57 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.893 178.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.7 t70 -64.99 -40.9 95.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.512 177.377 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.65 -40.03 84.55 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.559 177.003 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -65.82 -26.78 67.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.987 178.496 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -68.29 -37.46 80.68 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 121.036 0.446 . . . . 0.0 110.374 176.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -75.35 -51.94 11.97 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.452 177.686 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -87.08 49.17 1.77 Allowed 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.673 179.413 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -80.95 12.08 3.56 Favored 'General case' 0 C--N 1.324 -0.501 0 CA-C-N 115.682 -0.69 . . . . 0.0 111.393 -177.892 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -127.26 51.49 1.89 Allowed 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.819 -0.628 . . . . 0.0 109.903 179.666 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.887 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.148 -178.416 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.759 0 N-CA-C 112.069 -0.413 . . . . 0.0 112.069 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -91.59 83.7 5.39 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-O 120.89 0.376 . . . . 0.0 110.74 179.522 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' MET . . . . . 0.496 ' HB2' ' HE1' ' A' ' 3' ' ' MET . 2.5 mpp? -96.04 130.48 43.04 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.279 -178.521 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -81.76 77.51 8.59 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-O 121.649 0.738 . . . . 0.0 111.147 -179.83 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -103.77 -50.74 0.13 Allowed Pre-proline 0 C--N 1.307 -1.26 0 CA-C-N 114.895 -1.048 . . . . 0.0 111.235 178.442 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 29.4 Cg_exo -63.01 -13.69 36.82 Favored 'Trans proline' 0 C--N 1.361 1.217 0 C-N-CA 122.318 2.012 . . . . 0.0 112.554 -179.518 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.08 -25.71 67.15 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.744 177.887 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.6 mmt-85 -63.9 -40.17 95.88 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.296 179.579 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.46 -33.75 75.76 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.965 -0.561 . . . . 0.0 111.248 179.194 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -66.72 -35.98 81.4 Favored 'General case' 0 C--O 1.234 0.273 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.12 -178.35 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -68.56 -32.99 73.31 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.414 178.203 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.35 -44.23 83.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.997 -0.547 . . . . 0.0 111.205 -179.287 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -62.43 -43.41 98.89 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.968 0.413 . . . . 0.0 111.28 -179.754 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.83 -46.28 90.17 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.858 -0.61 . . . . 0.0 111.081 -179.189 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.9 -42.09 99.66 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.977 -0.556 . . . . 0.0 111.16 -178.861 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -43.76 81.64 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.367 -0.379 . . . . 0.0 111.009 -178.266 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.11 -42.23 99.53 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.975 179.264 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.2 tp -62.55 -39.24 92.99 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.219 -179.634 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.86 -44.87 91.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.986 -179.721 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.24 -44.82 86.95 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.182 -178.521 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.38 -47.23 82.22 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.954 -0.566 . . . . 0.0 111.627 -179.171 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.52 -41.79 68.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.094 -177.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.44 -48.1 80.04 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.005 -0.543 . . . . 0.0 111.464 -177.644 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -72.82 -31.05 64.54 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.311 -179.099 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -47.15 79.39 Favored 'General case' 0 C--O 1.234 0.288 0 CA-C-N 116.412 -0.358 . . . . 0.0 110.997 -179.02 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.07 -38.61 89.46 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.855 -0.611 . . . . 0.0 111.045 -179.292 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -62.24 -44.08 97.37 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.19 -177.748 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.6 -23.78 45.76 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.362 -178.535 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.16 -31.87 72.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.34 -0.391 . . . . 0.0 111.702 -176.757 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.54 -32.24 73.64 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 121.016 0.436 . . . . 0.0 111.297 -179.043 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -74.52 -19.79 60.22 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.984 -179.061 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -87.92 1.08 54.96 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.395 -177.878 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.67 -33.26 75.26 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-O 121.042 0.448 . . . . 0.0 110.731 179.077 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -119.25 33.46 5.63 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-O 121.569 0.699 . . . . 0.0 110.19 178.239 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.83 0 CA-C-N 115.42 -0.809 . . . . 0.0 109.733 -179.181 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.785 0 N-CA-C 111.824 -0.51 . . . . 0.0 111.824 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 63.1 m -102.88 58.78 0.77 Allowed 'General case' 0 C--N 1.324 -0.53 0 CA-C-O 120.926 0.393 . . . . 0.0 110.594 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 5.3 tpt -95.03 4.42 53.78 Favored 'General case' 0 C--N 1.324 -0.536 0 CA-C-O 121.336 0.589 . . . . 0.0 109.743 175.922 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 10.1 t30 -93.44 127.52 39.11 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.406 178.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.513 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -58.71 -52.46 74.54 Favored Pre-proline 0 CA--C 1.538 0.489 0 N-CA-C 112.848 0.684 . . . . 0.0 112.848 -177.942 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.513 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 10.4 Cg_endo -53.78 -34.51 75.26 Favored 'Trans proline' 0 C--N 1.361 1.236 0 C-N-CA 122.591 2.194 . . . . 0.0 113.124 -177.821 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.89 -35.78 69.85 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.275 -0.421 . . . . 0.0 111.168 -179.146 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 32.8 mtt180 -70.95 -27.89 64.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.424 -176.695 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -92.58 -14.64 27.97 Favored 'General case' 0 C--N 1.323 -0.548 0 CA-C-N 116.271 -0.422 . . . . 0.0 112.103 -179.527 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -49.02 -48.71 43.43 Favored 'General case' 0 N--CA 1.47 0.568 0 N-CA-C 113.692 0.997 . . . . 0.0 113.692 -169.818 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.7 -17.63 55.61 Favored 'General case' 0 C--O 1.236 0.37 0 CA-C-O 120.813 0.339 . . . . 0.0 111.207 -175.044 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.8 mmtt -80.39 -51.73 8.5 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.643 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -66.07 -21.47 66.37 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.008 179.839 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.08 -37.8 88.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.167 0.508 . . . . 0.0 110.198 174.555 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.421 ' O ' ' HB3' ' A' ' 18' ' ' LEU . . . -75.14 -36.32 61.6 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.885 -0.598 . . . . 0.0 109.903 177.263 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 18.0 t70 -62.31 -31.7 72.35 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.697 177.44 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.17 -26.33 68.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.669 -0.696 . . . . 0.0 111.219 179.75 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.421 ' HB3' ' O ' ' A' ' 15' ' ' ALA . 0.1 OUTLIER -64.62 -36.66 84.97 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.985 0.421 . . . . 0.0 109.897 178.716 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -68.98 -34.28 75.05 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.043 -0.526 . . . . 0.0 110.387 177.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.69 -32.83 70.2 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.649 177.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.47 -35.88 81.89 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.579 177.701 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.4 mtmt -66.78 -31.15 71.59 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.998 178.851 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -41.08 95.29 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.647 -179.34 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -57.69 -34.64 69.64 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.787 -178.893 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -66.77 -40.39 88.2 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.959 0.409 . . . . 0.0 111.135 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.08 56.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.441 179.135 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.45 -46.14 89.61 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.373 -0.83 . . . . 0.0 110.906 178.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.55 -37.94 79.77 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.416 -179.624 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.95 -41.72 95.23 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.031 -179.068 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -72.54 -38.96 67.85 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.675 179.52 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.12 -34.72 75.42 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.038 -0.528 . . . . 0.0 111.051 179.134 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -63.13 -29.68 70.99 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.826 178.383 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.35 13.1 34.36 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.879 179.731 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -115.32 22.06 13.58 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-O 121.308 0.575 . . . . 0.0 110.263 178.864 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.966 0 CA-C-N 115.736 -0.666 . . . . 0.0 110.008 -179.36 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.55 0 N-CA-C 112.527 -0.229 . . . . 0.0 112.527 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -73.73 -3.77 30.44 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 112.374 0.509 . . . . 0.0 112.374 -174.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.9 ptp -125.05 113.85 18.31 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-O 121.086 0.47 . . . . 0.0 110.028 175.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.681 ' HB3' ' HB2' ' A' ' 7' ' ' ALA . 0.7 OUTLIER -116.96 119.93 36.84 Favored 'General case' 0 C--N 1.322 -0.592 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.953 -176.116 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -73.79 -49.64 6.03 Favored Pre-proline 0 C--N 1.321 -0.661 0 CA-C-N 116.345 -0.388 . . . . 0.0 111.627 179.09 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 51.7 Cg_exo -55.8 -23.85 43.91 Favored 'Trans proline' 0 C--N 1.361 1.197 0 C-N-CA 122.251 1.968 . . . . 0.0 112.854 177.631 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.681 ' HB2' ' HB3' ' A' ' 4' ' ' ASN . . . -63.88 -38.43 91.05 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.339 -0.392 . . . . 0.0 110.693 178.374 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 10.7 tpp85 -67.46 -42.51 82.9 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.154 -0.475 . . . . 0.0 109.994 178.022 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -63.37 -25.72 68.42 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.581 -0.736 . . . . 0.0 111.378 -179.011 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -87.71 -57.54 2.9 Favored 'General case' 0 C--N 1.323 -0.569 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.888 178.097 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -62.14 -47.29 85.21 Favored 'General case' 0 C--O 1.235 0.293 0 N-CA-C 112.605 0.594 . . . . 0.0 112.605 -173.133 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.7 -48.94 77.09 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-O 120.802 0.334 . . . . 0.0 110.86 -176.27 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -69.36 -27.63 65.5 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.774 -178.048 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -67.89 -49.54 61.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.018 0.437 . . . . 0.0 110.454 176.595 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.06 -37.36 87.32 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 116.027 -0.533 . . . . 0.0 110.283 177.431 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -58.13 -46.67 85.23 Favored 'General case' 0 C--O 1.234 0.28 0 CA-C-N 115.41 -0.814 . . . . 0.0 110.381 176.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.52 -45.74 85.93 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.546 -0.752 . . . . 0.0 110.977 -179.658 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.14 -44.04 87.63 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.127 -178.43 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -66.51 -41.62 88.55 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.273 -178.073 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -73.47 -47.43 41.45 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.143 -0.481 . . . . 0.0 111.337 -178.587 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -59.91 -28.71 67.81 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.088 -0.505 . . . . 0.0 111.966 -176.283 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 tptp -60.62 -38.05 83.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.866 0.365 . . . . 0.0 110.869 179.018 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -43.53 57.57 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.421 -179.532 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.33 -32.05 73.5 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.91 179.578 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.42 -44.07 96.13 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.811 176.078 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.72 -39.13 90.86 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.891 179.682 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.0 t70 -68.38 -36.14 78.74 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.927 -0.578 . . . . 0.0 110.694 179.745 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.5 -28.73 68.6 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.22 -0.445 . . . . 0.0 111.164 177.631 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.97 -28.04 67.94 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.807 177.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.5 -33.31 54.45 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-O 121.257 0.551 . . . . 0.0 110.072 176.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -67.04 -52.95 35.94 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.138 176.312 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -84.9 40.26 0.8 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.003 -0.544 . . . . 0.0 111.19 179.683 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.9 -25.88 59.24 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.463 0.649 . . . . 0.0 109.671 176.067 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -161.0 151.44 17.96 Favored 'General case' 0 C--N 1.32 -0.716 0 CA-C-N 114.881 -1.054 . . . . 0.0 108.96 177.06 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.967 0 CA-C-O 119.13 -0.462 . . . . 0.0 110.068 178.003 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.708 0 N-CA-C 111.529 -0.628 . . . . 0.0 111.529 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -81.05 90.11 5.98 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-O 120.622 0.248 . . . . 0.0 111.113 -178.081 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 56.22 46.85 20.52 Favored 'General case' 0 N--CA 1.466 0.337 0 CA-C-N 115.863 -0.608 . . . . 0.0 111.905 176.795 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -101.06 -24.89 14.22 Favored 'General case' 0 C--N 1.322 -0.6 0 CA-C-O 121.016 0.436 . . . . 0.0 110.463 179.433 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.402 ' O ' ' HB3' ' A' ' 9' ' ' ALA . . . -55.83 -57.61 20.7 Favored Pre-proline 0 C--N 1.324 -0.536 0 CA-C-N 115.3 -0.864 . . . . 0.0 112.511 -177.675 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 38.0 Cg_exo -57.3 -37.86 96.49 Favored 'Trans proline' 0 C--N 1.361 1.187 0 C-N-CA 121.953 1.768 . . . . 0.0 112.548 -178.124 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -63.58 -50.37 69.72 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 115.712 -0.676 . . . . 0.0 110.945 -179.68 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -76.98 -18.95 57.88 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.17 -177.55 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.402 ' HB3' ' O ' ' A' ' 5' ' ' ALA . . . -70.59 -49.74 44.52 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 116.318 -0.401 . . . . 0.0 111.019 179.124 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -69.56 -23.48 63.57 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-O 121.245 0.545 . . . . 0.0 110.891 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.21 -2.17 57.54 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.803 -0.635 . . . . 0.0 111.114 179.721 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.33 -52.92 61.92 Favored 'General case' 0 CA--C 1.519 -0.219 0 CA-C-N 116.399 -0.364 . . . . 0.0 111.222 -176.868 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -57.68 -40.48 79.51 Favored 'General case' 0 C--N 1.328 -0.335 0 O-C-N 123.313 0.383 . . . . 0.0 111.739 -177.869 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -67.02 -49.9 63.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 120.849 0.357 . . . . 0.0 110.94 179.917 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.37 -39.94 89.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.984 -0.553 . . . . 0.0 111.301 -178.463 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 10.9 t0 -63.32 -50.06 71.5 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.178 -0.464 . . . . 0.0 111.036 -178.589 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.65 -39.29 90.81 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.674 179.133 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.465 ' HG ' ' HE2' ' A' ' 22' ' ' LYS . 14.2 tp -66.16 -45.34 81.29 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.957 179.523 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.76 -36.2 76.16 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.877 179.28 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -74.36 -45.65 45.67 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.597 178.017 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.02 -30.43 69.15 Favored 'General case' 0 C--N 1.333 -0.112 0 CA-C-N 115.963 -0.562 . . . . 0.0 111.523 -178.604 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.465 ' HE2' ' HG ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -58.08 -35.27 71.15 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.0 178.307 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.3 mttp -71.34 -49.66 40.22 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.443 179.891 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.7 -43.91 97.21 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-N 115.303 -0.862 . . . . 0.0 111.315 179.364 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.22 -42.12 96.73 Favored 'General case' 0 C--O 1.233 0.22 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.189 179.438 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.62 90.65 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.082 0.468 . . . . 0.0 110.342 178.75 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.0 t70 -61.55 -44.24 97.41 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.421 -0.809 . . . . 0.0 110.963 178.906 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.31 -36.45 81.52 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.21 179.356 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -68.06 -30.92 70.25 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.06 179.313 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.84 -38.87 64.38 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-O 121.127 0.489 . . . . 0.0 110.369 178.496 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -66.92 -48.89 67.25 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.566 178.637 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.37 50.13 0.9 Allowed 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.973 -179.636 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.44 -52.59 7.85 Favored 'General case' 0 C--N 1.322 -0.609 0 CA-C-O 121.218 0.532 . . . . 0.0 109.757 176.916 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -127.92 25.15 5.97 Favored 'General case' 0 C--N 1.324 -0.51 0 CA-C-N 115.378 -0.828 . . . . 0.0 109.729 176.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.019 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.082 -177.975 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.551 0 N-CA-C 111.861 -0.496 . . . . 0.0 111.861 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.4 m -83.56 -19.7 35.14 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-O 121.018 0.437 . . . . 0.0 110.669 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -82.09 173.21 12.37 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.114 -0.494 . . . . 0.0 109.733 174.735 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.451 ' OD1' ' HD2' ' A' ' 6' ' ' PRO . 7.0 t-20 -106.09 129.28 54.21 Favored 'General case' 0 C--N 1.317 -0.825 0 CA-C-O 120.738 0.304 . . . . 0.0 110.746 -178.344 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.522 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -76.46 -49.06 3.0 Favored Pre-proline 0 C--N 1.323 -0.564 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.36 179.152 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.522 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 31.3 Cg_exo -61.15 -15.32 38.98 Favored 'Trans proline' 0 C--N 1.359 1.11 0 C-N-CA 122.008 1.805 . . . . 0.0 112.841 177.852 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.437 ' HB1' ' HB3' ' A' ' 4' ' ' ASN . . . -70.17 -16.81 63.13 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 120.921 0.391 . . . . 0.0 110.864 179.527 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.26 -17.95 50.77 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.202 -0.453 . . . . 0.0 111.1 179.572 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 6' ' ' PRO . . . -56.73 -50.13 73.12 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.386 -0.37 . . . . 0.0 111.92 -174.562 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.25 -24.75 67.41 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.422 -0.354 . . . . 0.0 111.79 -178.726 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -90.49 -19.9 23.3 Favored 'General case' 0 C--N 1.324 -0.529 0 CA-C-O 121.039 0.447 . . . . 0.0 110.779 -179.51 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.1 mttm -80.27 -30.13 38.36 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.883 -0.599 . . . . 0.0 111.94 -176.615 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -47.84 -47.56 31.36 Favored 'General case' 0 C--N 1.329 -0.309 0 N-CA-C 113.425 0.898 . . . . 0.0 113.425 -169.324 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.93 -48.13 82.96 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 120.673 0.273 . . . . 0.0 111.503 -177.566 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.65 -37.24 42.45 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 121.03 0.443 . . . . 0.0 111.073 -177.036 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.35 -38.11 86.87 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.774 -177.668 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.32 -32.89 72.76 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.109 179.856 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.54 -46.58 79.0 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 110.028 -0.36 . . . . 0.0 110.028 178.267 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.38 -35.83 80.11 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.954 -0.566 . . . . 0.0 110.435 179.083 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -59.51 -35.53 74.35 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 115.536 -0.756 . . . . 0.0 111.277 178.783 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -72.4 -33.75 67.39 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.105 0.479 . . . . 0.0 111.008 179.8 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.5 mttt -70.59 -40.17 73.4 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.53 179.409 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.1 mttm -60.02 -38.7 83.45 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.453 -178.594 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -39.93 95.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.853 0.359 . . . . 0.0 111.135 -177.85 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.12 -43.16 68.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.595 179.794 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.89 -46.09 83.21 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.067 -179.795 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -62.21 -43.52 98.63 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.062 -179.153 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.35 -48.04 83.46 Favored 'General case' 0 C--O 1.235 0.31 0 CA-C-N 115.905 -0.589 . . . . 0.0 111.132 -179.823 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.44 -44.02 95.76 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.026 -0.534 . . . . 0.0 111.015 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.06 -33.52 75.95 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.563 -178.862 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.85 -45.51 85.78 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.377 -0.374 . . . . 0.0 111.307 -178.695 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -75.06 -14.95 60.64 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 120.968 0.413 . . . . 0.0 111.4 -176.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.1 -14.56 59.44 Favored 'General case' 0 C--N 1.326 -0.413 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.078 179.199 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -97.85 33.34 2.12 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.94 -179.373 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.968 0 CA-C-O 118.132 -0.937 . . . . 0.0 110.703 -178.351 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.705 0 N-CA-C 111.559 -0.616 . . . . 0.0 111.559 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -82.31 79.33 8.8 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 117.307 0.554 . . . . 0.0 111.144 -179.024 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.47 51.36 1.16 Allowed 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 121.599 0.714 . . . . 0.0 110.464 176.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.416 ' O ' ' HB2' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -92.82 4.37 53.95 Favored 'General case' 0 C--N 1.322 -0.607 0 CA-C-N 115.166 -0.925 . . . . 0.0 109.841 177.514 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.512 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -52.5 -50.71 78.67 Favored Pre-proline 0 CA--C 1.538 0.494 0 N-CA-C 113.178 0.807 . . . . 0.0 113.178 -176.541 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.512 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 37.3 Cg_exo -61.82 -45.27 17.47 Favored 'Trans proline' 0 C--N 1.353 0.764 0 C-N-CA 121.991 1.794 . . . . 0.0 112.284 -179.539 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.02 -37.91 84.99 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.75 178.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.416 ' HB2' ' O ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -64.11 -43.18 96.12 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.516 177.818 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -60.43 -43.19 97.03 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.859 179.261 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.65 -42.15 82.89 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.885 -0.598 . . . . 0.0 111.417 -179.888 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -67.76 -35.84 79.44 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.613 179.512 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.4 ttpp -64.15 -50.67 67.3 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.854 -179.85 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -31.93 73.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 120.971 0.415 . . . . 0.0 110.779 -179.691 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.62 -44.63 93.38 Favored 'General case' 0 N--CA 1.454 -0.262 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.819 178.607 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.98 -44.07 41.47 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.482 -178.205 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -64.75 -37.6 88.14 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.185 -177.446 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.93 -36.69 70.01 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.382 -0.372 . . . . 0.0 110.699 178.332 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.69 -40.88 84.87 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.722 179.29 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -71.1 -40.34 71.56 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.724 178.314 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.6 -42.73 95.38 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 116.061 -0.518 . . . . 0.0 111.03 179.865 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -66.81 -33.67 76.12 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.685 177.786 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.62 -39.69 95.01 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.121 0.486 . . . . 0.0 109.963 176.173 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.456 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -59.15 -44.65 92.1 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.672 178.424 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.96 -34.31 77.82 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.417 -0.356 . . . . 0.0 111.566 179.495 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.35 -48.43 78.0 Favored 'General case' 0 C--O 1.235 0.309 0 CA-C-O 120.989 0.423 . . . . 0.0 110.657 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.28 -35.83 80.3 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.356 177.305 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.456 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.4 OUTLIER -63.99 -49.78 71.15 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.584 -0.735 . . . . 0.0 111.367 -178.288 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.42 -38.8 81.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.121 -178.775 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.38 -45.25 66.39 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.645 177.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.59 -36.67 84.57 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.018 -0.537 . . . . 0.0 111.586 -178.112 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.5 -20.59 64.6 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.362 -0.381 . . . . 0.0 111.224 -179.366 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -87.0 10.92 14.92 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.275 -0.421 . . . . 0.0 111.294 -179.172 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.55 -19.79 60.2 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.971 0.415 . . . . 0.0 110.521 177.358 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -144.5 116.0 8.1 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 115.793 -0.639 . . . . 0.0 110.111 178.912 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.993 0 CA-C-O 118.605 -0.712 . . . . 0.0 110.299 178.849 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.761 0 N-CA-C 111.355 -0.698 . . . . 0.0 111.355 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -126.49 142.85 51.39 Favored 'General case' 0 C--N 1.323 -0.578 0 CA-C-O 120.773 0.321 . . . . 0.0 111.311 -178.018 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.3 ttm -76.55 115.48 16.34 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 116.021 -0.536 . . . . 0.0 109.61 175.844 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -78.25 125.42 29.33 Favored 'General case' 0 C--N 1.326 -0.415 0 CA-C-O 121.238 0.542 . . . . 0.0 111.186 -177.067 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -102.15 -48.42 0.18 Allowed Pre-proline 0 C--N 1.319 -0.738 0 CA-C-N 115.151 -0.931 . . . . 0.0 111.271 177.132 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 73.2 Cg_exo -51.88 -34.8 57.21 Favored 'Trans proline' 0 C--N 1.359 1.12 0 C-N-CA 122.35 2.033 . . . . 0.0 113.03 176.817 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -63.08 -38.59 91.8 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 121.03 0.443 . . . . 0.0 110.847 177.623 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.7 mmt85 -74.72 -38.23 62.36 Favored 'General case' 0 C--N 1.325 -0.494 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.161 178.809 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -58.31 -42.31 86.41 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.869 -0.605 . . . . 0.0 111.187 -179.759 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.52 -46.94 85.74 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.917 -0.583 . . . . 0.0 111.394 -179.877 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.8 -28.4 44.57 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.755 -176.204 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.18 -61.42 1.86 Allowed 'General case' 0 C--N 1.324 -0.531 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.389 -177.505 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -61.71 -28.91 69.75 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.621 -175.209 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.14 -44.77 95.9 Favored 'General case' 0 C--O 1.235 0.318 0 CA-C-O 121.134 0.492 . . . . 0.0 111.13 178.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.83 -40.97 31.37 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.744 179.565 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.76 -44.98 88.32 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.678 -0.692 . . . . 0.0 111.805 -175.141 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.91 -40.09 96.54 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.604 -0.271 . . . . 0.0 110.922 -178.707 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.94 -41.2 97.67 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.784 179.532 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.7 -43.23 89.99 Favored 'General case' 0 C--O 1.234 0.285 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.784 179.265 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.3 -46.04 71.37 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.953 178.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -64.91 -29.61 70.55 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.427 -178.554 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 18.8 mmtt -63.21 -32.38 73.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.32 177.699 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tptm -75.07 -38.55 61.28 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.299 177.566 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -63.13 -35.83 81.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.865 0.364 . . . . 0.0 111.134 179.618 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.41 -46.11 91.51 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.644 177.799 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.05 -38.27 79.03 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.366 178.501 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 t0 -55.07 -47.61 74.62 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.445 -0.798 . . . . 0.0 110.501 177.544 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.77 -40.3 84.03 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.072 178.92 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.09 -35.21 80.01 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.377 -0.374 . . . . 0.0 111.46 -178.79 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -75.49 -32.97 60.74 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.921 178.234 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.81 -41.97 74.29 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 121.235 0.54 . . . . 0.0 110.153 177.067 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -80.09 67.48 5.92 Favored 'General case' 0 C--N 1.324 -0.512 0 CA-C-N 115.621 -0.718 . . . . 0.0 109.877 175.786 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -58.22 95.19 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 114.891 -1.049 . . . . 0.0 111.11 179.861 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 67.33 43.7 1.95 Allowed 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 114.91 -1.041 . . . . 0.0 110.795 175.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.887 0 CA-C-O 118.397 -0.811 . . . . 0.0 109.882 176.784 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.484 1.855 0 N-CA-C 111.928 -0.469 . . . . 0.0 111.928 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.69 105.46 1.91 Allowed 'General case' 0 C--N 1.324 -0.513 0 CA-C-O 120.846 0.355 . . . . 0.0 110.888 -178.421 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.2 mtm -98.45 134.82 40.9 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.07 -179.694 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . 0.683 ' HB3' ' HB1' ' A' ' 7' ' ' ALA . 1.1 t-20 -87.79 126.29 34.92 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-O 120.916 0.389 . . . . 0.0 110.998 -176.228 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.441 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -59.48 -53.53 64.97 Favored Pre-proline 0 CA--C 1.537 0.47 0 CA-C-N 115.772 -0.649 . . . . 0.0 112.286 -178.146 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.441 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 18.9 Cg_endo -61.09 -28.6 85.98 Favored 'Trans proline' 0 C--N 1.357 1.013 0 C-N-CA 122.007 1.805 . . . . 0.0 112.717 179.522 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.683 ' HB1' ' HB3' ' A' ' 4' ' ' ASN . . . -71.35 -27.44 63.37 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.193 0.521 . . . . 0.0 110.615 179.297 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 25.8 mmm180 -91.0 -4.61 56.3 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.581 177.886 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -86.65 -2.17 58.29 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 115.902 -0.59 . . . . 0.0 111.102 -178.086 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.17 -4.19 4.76 Favored 'General case' 0 N--CA 1.464 0.259 0 N-CA-C 112.337 0.495 . . . . 0.0 112.337 -178.32 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.09 -10.66 58.57 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-O 121.02 0.438 . . . . 0.0 110.792 176.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.83 -11.78 59.87 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.058 -177.33 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -22.03 66.93 Favored 'General case' 0 N--CA 1.453 -0.277 0 CA-C-O 120.815 0.341 . . . . 0.0 110.78 177.698 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.95 -44.12 96.93 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 120.971 0.415 . . . . 0.0 110.341 175.708 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.88 -36.41 72.76 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.319 177.726 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 39.6 t0 -58.61 -46.84 86.17 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.354 176.351 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.69 -35.74 81.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.689 -0.687 . . . . 0.0 111.177 178.366 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.3 tp -65.23 -45.55 84.21 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-O 120.764 0.316 . . . . 0.0 110.739 179.288 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.97 -37.5 87.62 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.629 178.771 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.61 -39.34 80.91 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 115.973 -0.558 . . . . 0.0 110.776 177.301 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.24 -40.88 91.79 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.382 -0.372 . . . . 0.0 110.892 178.587 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.0 mmtp -66.17 -32.06 73.27 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.355 178.018 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.4 tttt -65.3 -40.84 94.32 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.687 178.174 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -38.49 89.99 Favored 'General case' 0 C--O 1.234 0.25 0 CA-C-O 120.913 0.387 . . . . 0.0 110.838 177.206 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.26 -42.0 84.63 Favored 'General case' 0 C--O 1.235 0.333 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.386 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.77 -45.11 94.19 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.671 177.349 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.9 t70 -57.02 -47.56 80.6 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.792 -0.64 . . . . 0.0 111.011 179.04 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.27 -37.77 86.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.879 -0.6 . . . . 0.0 111.205 179.434 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -69.99 -41.64 74.13 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.096 179.887 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -65.31 -40.98 94.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.811 179.326 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.4 -38.76 92.4 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.683 177.907 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -86.58 19.6 2.8 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.158 -178.88 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -100.02 -21.32 15.67 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-O 121.028 0.442 . . . . 0.0 110.251 174.799 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -136.87 47.39 2.15 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 115.795 -0.638 . . . . 0.0 110.573 -179.843 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.087 0 CA-C-O 118.146 -0.931 . . . . 0.0 110.157 -179.25 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.652 0 N-CA-C 112.494 -0.242 . . . . 0.0 112.494 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.7 p -145.55 154.49 42.24 Favored 'General case' 0 C--N 1.321 -0.66 0 N-CA-C 109.495 -0.558 . . . . 0.0 109.495 177.56 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -75.69 156.06 35.1 Favored 'General case' 0 C--N 1.321 -0.668 0 CA-C-O 120.955 0.407 . . . . 0.0 110.102 -179.432 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 85.3 m-20 -79.47 149.89 31.4 Favored 'General case' 0 C--N 1.317 -0.84 0 CA-C-N 116.022 -0.535 . . . . 0.0 109.944 -179.561 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.502 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -57.8 -52.23 75.91 Favored Pre-proline 0 C--N 1.326 -0.444 0 CA-C-N 116.144 -0.48 . . . . 0.0 112.061 -176.587 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.502 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 11.5 Cg_endo -56.01 -45.7 36.55 Favored 'Trans proline' 0 C--N 1.355 0.902 0 C-N-CA 122.312 2.008 . . . . 0.0 112.228 177.409 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.47 -31.36 71.45 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.084 -0.507 . . . . 0.0 111.184 -177.799 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.451 HH21 ' HB2' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -71.87 -37.26 70.21 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 116.421 -0.354 . . . . 0.0 110.324 176.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -69.84 -34.52 73.74 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.909 178.898 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -73.56 -20.43 60.63 Favored 'General case' 0 C--O 1.233 0.196 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.303 179.208 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.451 ' HB2' HH21 ' A' ' 8' ' ' ARG . . . -92.11 -27.14 17.93 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.716 178.374 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.642 ' HD3' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -58.35 -34.62 70.85 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.703 179.569 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.429 ' HA ' ' HB3' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -55.3 -26.24 39.24 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 116.022 -0.535 . . . . 0.0 112.424 -177.234 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.84 -56.18 17.32 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-O 120.943 0.401 . . . . 0.0 110.651 178.889 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.08 -29.27 49.06 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.606 -179.427 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.642 ' HB2' ' HD3' ' A' ' 12' ' ' LYS . 20.6 t70 -62.53 -45.68 91.87 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.697 -0.683 . . . . 0.0 111.009 179.263 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.01 -33.91 74.41 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 116.352 -0.385 . . . . 0.0 110.335 178.491 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.53 ' HA ' ' HB2' ' A' ' 21' ' ' ALA . 5.9 mt -65.7 -26.63 67.85 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.145 -179.576 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.69 -49.54 76.07 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-O 120.828 0.346 . . . . 0.0 110.52 177.236 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -75.11 -33.08 61.56 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.151 0.5 . . . . 0.0 110.351 177.742 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.53 ' HB2' ' HA ' ' A' ' 18' ' ' LEU . . . -61.97 -26.92 68.49 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.489 -0.778 . . . . 0.0 111.236 178.77 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.09 -37.17 53.08 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.475 -0.329 . . . . 0.0 111.446 179.458 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -67.91 -47.23 69.36 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.018 0.437 . . . . 0.0 110.476 178.401 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -35.71 81.33 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.863 -0.608 . . . . 0.0 111.115 178.776 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.4 -39.68 92.47 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.31 177.06 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.37 -34.88 78.21 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.619 177.191 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.7 t0 -64.89 -49.86 68.79 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.577 178.852 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.51 -34.0 77.21 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.167 179.536 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -73.74 -31.12 63.2 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.099 178.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.55 -49.01 28.58 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.833 179.626 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.37 -61.17 1.9 Allowed 'General case' 0 C--N 1.326 -0.424 0 CA-C-O 120.904 0.383 . . . . 0.0 111.019 -179.509 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -99.89 67.17 1.42 Allowed 'General case' 0 C--N 1.324 -0.512 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.728 -177.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.53 -67.8 0.43 Allowed 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.084 -0.507 . . . . 0.0 111.004 179.729 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -99.49 45.37 0.99 Allowed 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.178 0.513 . . . . 0.0 111.101 -178.47 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.904 0 CA-C-N 115.793 -0.639 . . . . 0.0 109.918 -179.703 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.741 0 N-CA-C 112.068 -0.413 . . . . 0.0 112.068 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.21 158.67 22.22 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-O 121.088 0.47 . . . . 0.0 111.244 -179.836 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.4 ttm -99.01 141.11 32.19 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 115.548 -0.751 . . . . 0.0 109.445 176.362 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -77.06 88.01 3.56 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-O 121.719 0.771 . . . . 0.0 111.257 -178.199 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.636 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -68.38 -44.64 36.14 Favored Pre-proline 0 C--N 1.307 -1.27 0 CA-C-N 114.685 -1.143 . . . . 0.0 112.163 177.669 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.636 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 5.4 Cg_endo -48.62 -44.33 31.07 Favored 'Trans proline' 0 C--N 1.363 1.33 0 C-N-CA 122.764 2.309 . . . . 0.0 113.15 179.465 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.94 -39.12 69.63 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-O 120.961 0.41 . . . . 0.0 111.193 -179.622 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -74.07 -27.33 60.86 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.071 -0.513 . . . . 0.0 111.157 -176.83 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -58.33 -34.96 71.19 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.127 178.576 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -67.66 -28.1 67.41 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.026 -0.533 . . . . 0.0 111.037 -179.529 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -80.7 -32.28 35.92 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.802 -179.31 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.92 -30.34 71.43 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.092 -0.504 . . . . 0.0 111.115 -178.186 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -57.72 -31.79 66.77 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 116.426 -0.352 . . . . 0.0 111.729 -179.646 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.24 -49.83 75.72 Favored 'General case' 0 C--O 1.234 0.25 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.944 -179.558 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -79.19 -38.17 36.49 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.668 179.117 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 26.6 t70 -56.26 -52.17 65.44 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.395 -0.821 . . . . 0.0 111.536 -177.266 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.03 -32.46 73.68 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.347 -0.388 . . . . 0.0 111.649 -177.163 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.78 -47.82 57.53 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.526 -179.757 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.49 -33.72 75.69 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.004 -0.544 . . . . 0.0 111.03 -178.402 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.32 -49.04 68.34 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.886 179.744 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -45.44 91.49 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.64 -176.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -66.17 -23.49 66.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.733 0.301 . . . . 0.0 110.842 -178.484 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.89 -50.37 50.22 Favored 'General case' 0 C--N 1.33 -0.252 0 N-CA-C 109.753 -0.462 . . . . 0.0 109.753 176.107 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.25 -35.97 76.69 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 115.511 -0.768 . . . . 0.0 111.362 178.912 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -51.41 69.64 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.364 -0.38 . . . . 0.0 110.659 177.291 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.97 -39.65 90.56 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.86 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 35.9 t70 -57.47 -45.75 84.44 Favored 'General case' 0 C--O 1.236 0.352 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.67 178.36 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -70.05 -37.83 75.65 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.744 178.823 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -62.95 -41.57 99.55 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.412 -0.358 . . . . 0.0 111.24 179.718 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -66.78 -38.88 87.43 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-O 120.924 0.392 . . . . 0.0 110.869 179.077 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -71.99 -46.51 57.03 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.009 -0.541 . . . . 0.0 111.236 -179.212 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -72.25 -5.75 38.17 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.311 -0.404 . . . . 0.0 111.659 -177.388 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.87 -12.23 59.76 Favored 'General case' 0 C--N 1.327 -0.405 0 CA-C-O 121.097 0.475 . . . . 0.0 110.431 176.504 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -124.66 30.83 5.85 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.396 179.716 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.97 0 CA-C-O 117.937 -1.03 . . . . 0.0 110.106 -178.588 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.73 0 N-CA-C 112.516 -0.234 . . . . 0.0 112.516 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.17 117.93 23.25 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-O 121.021 0.439 . . . . 0.0 111.077 -178.857 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -115.25 135.08 54.54 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.01 -0.541 . . . . 0.0 109.721 177.672 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -101.64 116.47 32.81 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-O 121.522 0.677 . . . . 0.0 111.503 -175.5 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -104.36 -47.61 0.14 Allowed Pre-proline 0 C--N 1.318 -0.785 0 CA-C-N 114.738 -1.119 . . . . 0.0 111.32 178.074 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 59.2 Cg_exo -54.72 -34.51 84.45 Favored 'Trans proline' 0 C--N 1.362 1.238 0 C-N-CA 122.435 2.09 . . . . 0.0 112.979 178.042 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -59.51 -39.03 82.5 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.914 0.388 . . . . 0.0 110.976 178.544 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.8 mtm105 -71.52 -33.63 69.37 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-O 121.214 0.53 . . . . 0.0 110.384 179.131 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -69.53 -43.7 72.49 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.639 179.126 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -67.28 -31.7 72.19 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.182 179.295 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.01 -40.87 91.46 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.208 179.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.437 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 1.8 pttt -67.62 -29.25 68.53 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.306 -0.406 . . . . 0.0 111.365 -176.029 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.419 ' N ' ' HG3' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -69.26 -37.69 78.03 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.038 0.447 . . . . 0.0 110.765 176.326 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.46 -47.51 75.87 Favored 'General case' 0 C--O 1.236 0.347 0 CA-C-N 115.982 -0.554 . . . . 0.0 110.419 179.454 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.52 -38.03 89.6 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.884 178.706 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . 0.437 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.9 OUTLIER -58.17 -53.26 60.27 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.879 -0.6 . . . . 0.0 111.028 179.958 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.6 -42.9 91.11 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.563 -0.744 . . . . 0.0 111.367 -178.576 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.82 -44.87 91.97 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.341 -0.39 . . . . 0.0 111.397 -175.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.94 -42.57 94.3 Favored 'General case' 0 C--O 1.236 0.36 0 CA-C-O 120.825 0.345 . . . . 0.0 111.235 -178.622 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -73.69 -46.91 43.44 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.111 -0.495 . . . . 0.0 111.147 -179.331 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.81 -34.31 75.7 Favored 'General case' 0 C--O 1.233 0.209 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.539 -178.169 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -62.03 -38.16 87.63 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.776 178.643 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.29 -43.97 76.53 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.637 -178.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -65.59 -36.56 84.09 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-O 120.96 0.41 . . . . 0.0 110.748 179.119 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.91 -41.52 91.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.619 177.513 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.57 -38.88 90.81 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.069 0.461 . . . . 0.0 110.518 177.408 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -58.96 -49.48 77.72 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.363 176.463 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.07 -38.5 90.99 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.466 -0.788 . . . . 0.0 110.903 178.859 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.79 -32.68 72.01 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.148 179.119 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.27 -22.91 65.64 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.172 179.448 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -77.44 -13.28 59.96 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 121.345 0.593 . . . . 0.0 110.15 177.937 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -92.83 25.2 3.25 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.225 178.008 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.89 101.92 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.56 -0.745 . . . . 0.0 109.574 173.85 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 71.77 50.26 0.25 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.168 -0.924 . . . . 0.0 110.526 179.629 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.968 0 CA-C-N 115.521 -0.763 . . . . 0.0 109.568 176.901 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.48 1.577 0 N-CA-C 112.142 -0.383 . . . . 0.0 112.142 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -80.5 149.21 30.11 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-O 120.713 0.292 . . . . 0.0 110.389 179.026 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -131.3 28.76 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-O 121.009 0.433 . . . . 0.0 110.858 -176.293 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 7.8 p-10 -90.32 154.5 19.66 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.124 178.445 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.516 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -60.35 -51.14 82.19 Favored Pre-proline 0 CA--C 1.537 0.458 0 N-CA-C 113.023 0.749 . . . . 0.0 113.023 -174.569 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . 0.516 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 11.6 Cg_endo -56.33 -39.14 93.23 Favored 'Trans proline' 0 C--N 1.354 0.842 0 C-N-CA 122.26 1.973 . . . . 0.0 112.776 -179.647 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.96 -34.56 73.57 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-O 120.883 0.373 . . . . 0.0 110.792 -179.507 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 3.8 ttm105 -73.72 -31.82 63.58 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.39 177.33 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -71.22 -48.2 52.75 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.539 177.495 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.31 -3.51 40.32 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 115.899 -0.592 . . . . 0.0 111.447 179.692 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -63.6 -31.53 72.72 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.476 177.823 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.7 tttm -63.7 -46.94 83.22 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.165 176.852 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.8 -37.42 86.21 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.906 177.65 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.42 -39.77 89.15 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.6 177.44 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.5 -38.41 87.18 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.437 177.096 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -62.68 -42.6 99.71 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.046 -0.524 . . . . 0.0 109.979 176.419 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.17 -37.0 85.88 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.735 176.783 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.59 -43.78 83.94 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.331 177.76 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -62.47 -43.35 99.04 Favored 'General case' 0 C--O 1.234 0.279 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.456 178.838 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.41 -42.36 92.64 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.701 177.274 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.68 -31.76 72.71 Favored 'General case' 0 C--N 1.333 -0.117 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.08 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mmtt -61.53 -36.29 80.14 Favored 'General case' 0 C--O 1.235 0.313 0 CA-C-O 121.121 0.486 . . . . 0.0 110.161 176.534 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 tttm -73.08 -45.75 55.42 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.698 -0.683 . . . . 0.0 109.799 177.657 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.3 m -58.97 -44.57 91.57 Favored 'General case' 0 CA--C 1.532 0.27 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.501 178.57 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.13 -48.63 79.28 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 116.387 -0.369 . . . . 0.0 111.16 -179.391 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.13 -43.38 98.53 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.222 0.534 . . . . 0.0 110.534 178.629 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -59.07 -41.79 88.84 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.317 -0.856 . . . . 0.0 110.965 178.749 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -77.46 -31.41 53.74 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.878 -0.601 . . . . 0.0 111.605 -177.743 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.3 -29.02 69.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.1 0.476 . . . . 0.0 111.554 -177.628 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.22 -43.39 82.14 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.071 -0.513 . . . . 0.0 110.766 178.343 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -81.23 -39.53 25.2 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.955 -178.523 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.687 ' HB2' ' HB2' ' A' ' 35' ' ' ALA . . . -93.58 60.58 3.06 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.014 -177.256 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.19 -24.86 63.2 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-N 115.884 -0.598 . . . . 0.0 111.034 179.447 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -129.96 46.59 2.63 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-O 121.272 0.558 . . . . 0.0 110.254 178.81 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . 0.687 ' HB2' ' HB2' ' A' ' 32' ' ' ALA . . . . . . . . 0 C--O 1.247 0.959 0 CA-C-O 118.176 -0.916 . . . . 0.0 110.345 -179.535 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.641 0 N-CA-C 112.166 -0.374 . . . . 0.0 112.166 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -61.58 -46.84 88.18 Favored 'General case' 0 C--O 1.237 0.409 0 CA-C-O 120.695 0.283 . . . . 0.0 111.218 179.778 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.43 65.21 8.94 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 116.089 -0.505 . . . . 0.0 109.962 178.785 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -79.99 129.85 34.81 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 120.951 0.405 . . . . 0.0 111.118 -176.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.82 -49.64 92.67 Favored Pre-proline 0 CA--C 1.539 0.522 0 CA-C-N 115.566 -0.743 . . . . 0.0 112.18 179.039 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PRO . . . . . . . . . . . . . 50.4 Cg_exo -57.71 -29.96 87.4 Favored 'Trans proline' 0 C--N 1.359 1.131 0 C-N-CA 122.004 1.803 . . . . 0.0 112.486 177.49 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.15 -40.14 71.52 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.355 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.82 -41.06 97.94 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.495 178.659 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -63.13 -39.72 95.52 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.85 -0.614 . . . . 0.0 111.059 179.917 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -67.05 -28.4 68.18 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.985 -0.552 . . . . 0.0 111.051 -179.719 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -76.55 -23.87 53.59 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.065 -0.516 . . . . 0.0 111.062 -179.026 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.2 mmtm -63.31 -50.64 69.24 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.569 -179.805 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -68.02 -34.86 77.29 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.687 -0.688 . . . . 0.0 111.468 -179.382 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.69 -47.94 83.64 Favored 'General case' 0 C--O 1.233 0.215 0 CA-C-N 115.89 -0.596 . . . . 0.0 111.214 -178.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.62 -39.11 70.67 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.685 179.271 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -56.7 -47.44 79.92 Favored 'General case' 0 C--O 1.234 0.266 0 CA-C-N 115.777 -0.647 . . . . 0.0 111.317 -178.714 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.77 95.15 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.45 -179.195 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 2.9 tp -70.8 -34.57 71.89 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.462 -176.478 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.25 -45.81 90.19 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-O 121.091 0.472 . . . . 0.0 110.261 177.403 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.51 -36.89 71.21 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.167 -179.871 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.05 -45.89 86.28 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.465 -178.838 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.7 mttm -74.68 -24.9 58.86 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.075 -179.531 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.2 -37.37 80.82 Favored 'General case' 0 C--N 1.328 -0.358 0 N-CA-C 109.707 -0.479 . . . . 0.0 109.707 176.07 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 22.1 m -69.23 -46.13 68.11 Favored 'General case' 0 N--CA 1.451 -0.394 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.567 175.646 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -55.67 -42.48 75.16 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.971 -178.169 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.46 -50.32 63.73 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.083 -179.311 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -64.99 -43.05 93.84 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.389 -176.867 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.71 -39.94 86.28 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.367 -0.379 . . . . 0.0 111.092 179.498 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.65 -40.16 66.57 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.788 178.918 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.34 -40.75 96.5 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.939 -179.492 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -76.62 -10.58 59.49 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.336 179.476 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -88.28 52.33 2.42 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-O 121.061 0.458 . . . . 0.0 111.087 -178.889 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.37 -18.01 31.03 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-O 121.431 0.634 . . . . 0.0 110.157 178.163 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -107.25 17.28 23.09 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.361 -0.836 . . . . 0.0 110.297 178.77 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.012 0 CA-C-O 118.073 -0.965 . . . . 0.0 110.106 -177.924 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.456 -0.138 0 CA-C-O 120.958 0.409 . . . . 0.0 110.755 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -60.31 -33.11 71.91 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.484 177.367 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -51.26 69.32 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.335 175.777 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -66.32 -33.06 74.88 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.397 -0.365 . . . . 0.0 111.45 -178.546 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.83 -46.34 89.91 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.3 177.003 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.33 -37.31 68.92 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.427 178.105 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -59.21 -41.63 89.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.822 -0.626 . . . . 0.0 111.364 -179.533 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -56.44 -33.58 66.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.145 179.483 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -81.78 -48.41 11.65 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.924 177.404 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 115.954 -0.567 . . . . 0.0 111.84 -175.748 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.159 0 CA-C-O 121.026 0.441 . . . . 0.0 111.074 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.99 -32.26 63.33 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.368 177.631 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.33 -53.8 53.25 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.245 177.601 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.8 -32.34 73.51 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-N 115.02 -0.991 . . . . 0.0 111.41 178.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.83 -43.96 91.38 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.114 0.483 . . . . 0.0 110.357 176.952 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.49 -40.4 80.93 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.547 177.229 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.4 t0 -62.3 -45.5 92.97 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 115.459 -0.792 . . . . 0.0 111.037 -179.812 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.24 -40.87 98.67 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-N 116.365 -0.38 . . . . 0.0 111.23 179.609 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.8 -37.61 88.21 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.728 178.268 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.0 178.301 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.207 0 CA-C-O 121.05 0.452 . . . . 0.0 110.944 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.29 -33.71 76.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.461 177.901 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.02 -43.15 96.47 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.035 -0.53 . . . . 0.0 110.364 178.309 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -61.85 -37.85 86.04 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.898 179.794 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.19 -46.22 67.99 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.487 177.107 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.65 -30.41 71.43 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.989 -179.394 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -59.41 -45.54 91.23 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.55 177.237 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.45 -36.45 45.41 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.925 -179.597 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.81 -36.68 84.68 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.11 -0.496 . . . . 0.0 111.137 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.375 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.806 178.443 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.108 0 CA-C-O 121.097 0.475 . . . . 0.0 110.707 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.34 -24.99 64.88 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.476 177.223 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.458 ' HD3' ' HA ' ' A' ' 23' ' ' LYS . 14.1 mmtt -73.09 -42.2 63.24 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 120.929 0.395 . . . . 0.0 110.251 178.345 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -66.97 -39.1 87.11 Favored 'General case' 0 C--N 1.326 -0.413 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.518 178.026 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.17 -47.27 83.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.842 177.397 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.83 -40.13 94.21 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.902 179.543 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -63.47 -47.13 83.1 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.892 179.644 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.1 -42.93 93.57 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.756 178.78 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.37 -35.54 80.74 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.302 -0.408 . . . . 0.0 110.9 179.819 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.329 0 CA-C-O 121.068 0.461 . . . . 0.0 110.288 176.454 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.462 0.165 0 N-CA-C 111.848 0.314 . . . . 0.0 111.848 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.95 -30.02 67.58 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 120.953 0.406 . . . . 0.0 110.887 178.624 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 tptm -83.5 -45.29 13.76 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.563 177.386 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -67.97 -18.73 64.83 Favored 'General case' 0 C--O 1.235 0.308 0 CA-C-N 115.896 -0.593 . . . . 0.0 112.288 -176.771 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.49 -49.38 61.96 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.781 -179.079 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.27 -32.12 71.94 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.882 0.373 . . . . 0.0 111.463 -178.825 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.3 -49.7 13.18 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 120.965 0.412 . . . . 0.0 110.321 -179.341 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.82 -35.3 76.15 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.803 -0.635 . . . . 0.0 111.479 -178.436 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.55 -41.92 98.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.273 179.666 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.181 -178.842 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.186 0 CA-C-O 121.159 0.504 . . . . 0.0 110.862 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.513 ' HA ' ' HD2' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -78.86 -29.97 44.81 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 116.022 -0.536 . . . . 0.0 109.93 175.863 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.09 -47.23 74.91 Favored 'General case' 0 CA--C 1.513 -0.468 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.33 -179.713 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -56.73 -30.65 63.75 Favored 'General case' 0 C--N 1.321 -0.674 0 CA-C-N 115.341 -0.845 . . . . 0.0 112.349 -174.088 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.94 -49.82 73.25 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 116.278 -0.419 . . . . 0.0 111.04 177.876 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -80.84 -31.27 35.54 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.82 -178.944 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.4 t70 -60.11 -37.54 80.32 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.947 179.834 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -58.98 -42.68 90.54 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.798 177.474 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.32 -35.25 73.52 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.921 179.545 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.43 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.805 179.195 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.235 0.333 0 CA-C-O 121.191 0.519 . . . . 0.0 110.619 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.71 -38.35 90.68 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.449 176.593 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -57.91 -44.54 86.89 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.033 -179.364 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.47 -36.24 83.55 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-O 120.986 0.422 . . . . 0.0 111.023 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.27 -43.46 67.16 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.529 179.069 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.65 -35.36 80.57 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.893 178.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.7 t70 -64.99 -40.9 95.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.512 177.377 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.65 -40.03 84.55 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.559 177.003 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -65.82 -26.78 67.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.987 178.496 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.289 0 CA-C-O 121.036 0.446 . . . . 0.0 110.374 176.999 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.236 0.393 0 CA-C-O 120.759 0.314 . . . . 0.0 111.627 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.52 -41.79 68.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.094 -177.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.44 -48.1 80.04 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.005 -0.543 . . . . 0.0 111.464 -177.644 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -72.82 -31.05 64.54 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.311 -179.099 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -47.15 79.39 Favored 'General case' 0 C--O 1.234 0.288 0 CA-C-N 116.412 -0.358 . . . . 0.0 110.997 -179.02 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.07 -38.61 89.46 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.855 -0.611 . . . . 0.0 111.045 -179.292 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -62.24 -44.08 97.37 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.19 -177.748 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.6 -23.78 45.76 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.362 -178.535 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.16 -31.87 72.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.34 -0.391 . . . . 0.0 111.702 -176.757 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.37 0 CA-C-O 121.016 0.436 . . . . 0.0 111.297 -179.043 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.457 -0.116 0 CA-C-O 121.058 0.456 . . . . 0.0 110.579 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.4 mtmt -66.78 -31.15 71.59 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.998 178.851 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -41.08 95.29 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.647 -179.34 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -57.69 -34.64 69.64 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.787 -178.893 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -66.77 -40.39 88.2 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.959 0.409 . . . . 0.0 111.135 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.08 56.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.441 179.135 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.45 -46.14 89.61 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.373 -0.83 . . . . 0.0 110.906 178.937 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.55 -37.94 79.77 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.416 -179.624 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.95 -41.72 95.23 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.031 -179.068 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.372 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.675 179.52 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.462 0.151 0 N-CA-C 111.966 0.358 . . . . 0.0 111.966 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 tptp -60.62 -38.05 83.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.866 0.365 . . . . 0.0 110.869 179.018 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -43.53 57.57 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.421 -179.532 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.33 -32.05 73.5 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.91 179.578 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.42 -44.07 96.13 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.811 176.078 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.72 -39.13 90.86 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.891 179.682 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.0 t70 -68.38 -36.14 78.74 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.927 -0.578 . . . . 0.0 110.694 179.745 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.5 -28.73 68.6 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.22 -0.445 . . . . 0.0 111.164 177.631 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.97 -28.04 67.94 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.807 177.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.399 0 CA-C-O 121.257 0.551 . . . . 0.0 110.072 176.955 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.461 0.088 0 CA-C-O 120.78 0.324 . . . . 0.0 111.523 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.08 -35.27 71.15 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.0 178.307 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.3 mttp -71.34 -49.66 40.22 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.443 179.891 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.7 -43.91 97.21 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-N 115.303 -0.862 . . . . 0.0 111.315 179.364 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.22 -42.12 96.73 Favored 'General case' 0 C--O 1.233 0.22 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.189 179.438 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.62 90.65 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.082 0.468 . . . . 0.0 110.342 178.75 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.0 t70 -61.55 -44.24 97.41 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.421 -0.809 . . . . 0.0 110.963 178.906 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.31 -36.45 81.52 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.21 179.356 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -68.06 -30.92 70.25 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.06 179.313 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.41 0 CA-C-O 121.127 0.489 . . . . 0.0 110.369 178.496 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.166 0 CA-C-O 121.105 0.479 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.5 mttt -70.59 -40.17 73.4 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.53 179.409 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.1 mttm -60.02 -38.7 83.45 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.453 -178.594 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -39.93 95.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.853 0.359 . . . . 0.0 111.135 -177.85 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.12 -43.16 68.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.595 179.794 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.89 -46.09 83.21 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.067 -179.795 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -62.21 -43.52 98.63 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.062 -179.153 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.35 -48.04 83.46 Favored 'General case' 0 C--O 1.235 0.31 0 CA-C-N 115.905 -0.589 . . . . 0.0 111.132 -179.823 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.44 -44.02 95.76 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.026 -0.534 . . . . 0.0 111.015 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.563 -178.862 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.169 0 CA-C-O 120.92 0.39 . . . . 0.0 110.685 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.62 -39.69 95.01 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.121 0.486 . . . . 0.0 109.963 176.173 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.459 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -59.15 -44.65 92.1 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.672 178.424 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.96 -34.31 77.82 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.417 -0.356 . . . . 0.0 111.566 179.495 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.35 -48.43 78.0 Favored 'General case' 0 C--O 1.235 0.309 0 CA-C-O 120.989 0.423 . . . . 0.0 110.657 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.28 -35.83 80.3 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.356 177.305 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ASP . . . . . 0.459 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.4 OUTLIER -63.99 -49.78 71.15 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.584 -0.735 . . . . 0.0 111.367 -178.288 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.42 -38.8 81.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.121 -178.775 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.38 -45.25 66.39 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.645 177.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.018 -0.537 . . . . 0.0 111.586 -178.112 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.212 0 CA-C-O 120.879 0.371 . . . . 0.0 111.427 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 18.8 mmtt -63.21 -32.38 73.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.32 177.699 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tptm -75.07 -38.55 61.28 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.299 177.566 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -63.13 -35.83 81.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.865 0.364 . . . . 0.0 111.134 179.618 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.41 -46.11 91.51 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.644 177.799 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.05 -38.27 79.03 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.366 178.501 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 t0 -55.07 -47.61 74.62 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.445 -0.798 . . . . 0.0 110.501 177.544 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.77 -40.3 84.03 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.072 178.92 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.09 -35.21 80.01 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.377 -0.374 . . . . 0.0 111.46 -178.79 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.921 178.234 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.212 0 CA-C-O 120.724 0.297 . . . . 0.0 110.892 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.0 mmtp -66.17 -32.06 73.27 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.355 178.018 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.4 tttt -65.3 -40.84 94.32 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.687 178.174 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -38.49 89.99 Favored 'General case' 0 C--O 1.234 0.25 0 CA-C-O 120.913 0.387 . . . . 0.0 110.838 177.206 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.26 -42.0 84.63 Favored 'General case' 0 C--O 1.235 0.333 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.386 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.77 -45.11 94.19 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.671 177.349 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.9 t70 -57.02 -47.56 80.6 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.792 -0.64 . . . . 0.0 111.011 179.04 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.27 -37.77 86.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.879 -0.6 . . . . 0.0 111.205 179.434 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -69.99 -41.64 74.13 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.096 179.887 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.811 179.326 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.165 0 CA-C-O 120.345 0.117 . . . . 0.0 111.236 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.09 -37.17 53.08 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.475 -0.329 . . . . 0.0 111.446 179.458 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -67.91 -47.23 69.36 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.018 0.437 . . . . 0.0 110.476 178.401 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -35.71 81.33 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.863 -0.608 . . . . 0.0 111.115 178.776 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.4 -39.68 92.47 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.31 177.06 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.37 -34.88 78.21 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.619 177.191 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.7 t0 -64.89 -49.86 68.79 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.577 178.852 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.51 -34.0 77.21 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.167 179.536 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -73.74 -31.12 63.2 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.099 178.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.398 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.833 179.626 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.199 0 CA-C-O 120.62 0.248 . . . . 0.0 111.64 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -66.17 -23.49 66.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.733 0.301 . . . . 0.0 110.842 -178.484 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.89 -50.37 50.22 Favored 'General case' 0 C--N 1.33 -0.252 0 N-CA-C 109.753 -0.462 . . . . 0.0 109.753 176.107 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.25 -35.97 76.69 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 115.511 -0.768 . . . . 0.0 111.362 178.912 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -51.41 69.64 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.364 -0.38 . . . . 0.0 110.659 177.291 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.97 -39.65 90.56 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.86 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 35.9 t70 -57.47 -45.75 84.44 Favored 'General case' 0 C--O 1.236 0.352 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.67 178.36 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -70.05 -37.83 75.65 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.744 178.823 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -62.95 -41.57 99.55 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.412 -0.358 . . . . 0.0 111.24 179.718 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.39 0 CA-C-O 120.924 0.392 . . . . 0.0 110.869 179.077 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.209 0 CA-C-O 120.558 0.218 . . . . 0.0 111.539 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -62.03 -38.16 87.63 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.776 178.643 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.29 -43.97 76.53 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.637 -178.925 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -65.59 -36.56 84.09 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-O 120.96 0.41 . . . . 0.0 110.748 179.119 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.91 -41.52 91.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.619 177.513 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.57 -38.88 90.81 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.069 0.461 . . . . 0.0 110.518 177.408 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -58.96 -49.48 77.72 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.363 176.463 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.07 -38.5 90.99 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.466 -0.788 . . . . 0.0 110.903 178.859 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.79 -32.68 72.01 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.148 179.119 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.172 179.448 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.677 0.275 . . . . 0.0 111.08 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mmtt -61.53 -36.29 80.14 Favored 'General case' 0 C--O 1.235 0.313 0 CA-C-O 121.121 0.486 . . . . 0.0 110.161 176.534 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 tttm -73.08 -45.75 55.42 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.698 -0.683 . . . . 0.0 109.799 177.657 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.3 m -58.97 -44.57 91.57 Favored 'General case' 0 CA--C 1.532 0.27 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.501 178.57 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.13 -48.63 79.28 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 116.387 -0.369 . . . . 0.0 111.16 -179.391 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.13 -43.38 98.53 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.222 0.534 . . . . 0.0 110.534 178.629 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -59.07 -41.79 88.84 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.317 -0.856 . . . . 0.0 110.965 178.749 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -77.46 -31.41 53.74 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.878 -0.601 . . . . 0.0 111.605 -177.743 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.3 -29.02 69.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.1 0.476 . . . . 0.0 111.554 -177.628 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.383 0 CA-C-N 116.071 -0.513 . . . . 0.0 110.766 178.343 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.184 0 CA-C-O 121.076 0.465 . . . . 0.0 111.465 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.7 mttm -74.68 -24.9 58.86 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.075 -179.531 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.2 -37.37 80.82 Favored 'General case' 0 C--N 1.328 -0.358 0 N-CA-C 109.707 -0.479 . . . . 0.0 109.707 176.07 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 22.1 m -69.23 -46.13 68.11 Favored 'General case' 0 N--CA 1.451 -0.394 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.567 175.646 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -55.67 -42.48 75.16 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.971 -178.169 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.46 -50.32 63.73 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.083 -179.311 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -64.99 -43.05 93.84 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.389 -176.867 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.71 -39.94 86.28 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.367 -0.379 . . . . 0.0 111.092 179.498 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.65 -40.16 66.57 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.788 178.918 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.939 -179.492 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.7 0 N-CA-C 111.804 -0.518 . . . . 0.0 111.804 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -60.08 -51.57 69.04 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-O 120.964 0.411 . . . . 0.0 110.764 -179.323 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 7.7 mtt -91.33 131.32 36.9 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 116.072 -0.513 . . . . 0.0 109.836 177.054 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.462 ' HB3' ' HB3' ' A' ' 7' ' ' ALA . 1.8 t-20 -83.74 116.11 22.53 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.3 179.263 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.581 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -69.61 -51.54 15.92 Favored Pre-proline 0 C--N 1.32 -0.713 0 CA-C-N 115.615 -0.721 . . . . 0.0 112.41 -175.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.581 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 47.8 Cg_exo -57.6 -46.11 29.25 Favored 'Trans proline' 0 C--N 1.353 0.806 0 C-N-CA 121.821 1.681 . . . . 0.0 112.367 178.841 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.462 ' HB3' ' HB3' ' A' ' 4' ' ' ASN . . . -64.28 -35.69 81.66 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.922 -0.581 . . . . 0.0 111.356 -178.593 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.7 mtt-85 -57.29 -45.13 84.43 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.219 -179.209 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -79.1 -32.6 44.64 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.29 -0.414 . . . . 0.0 111.453 -178.03 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -72.74 -50.48 24.35 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.31 -0.404 . . . . 0.0 111.335 -177.853 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.45 -2.01 51.95 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 116.241 -0.436 . . . . 0.0 111.613 -177.131 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.0 -42.66 76.73 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.528 -178.64 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.59 -35.71 81.87 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-O 120.966 0.412 . . . . 0.0 111.438 -179.275 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -68.65 -42.83 77.39 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-O 121.129 0.49 . . . . 0.0 110.324 177.693 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.05 -33.89 76.83 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.44 177.807 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.85 -49.14 76.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.707 -0.679 . . . . 0.0 110.595 178.656 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.92 -38.41 90.86 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.15 -179.275 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.51 -24.54 61.17 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.972 -179.855 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.99 -22.05 65.03 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.92 0.39 . . . . 0.0 110.622 178.342 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.12 -42.61 79.97 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.414 177.092 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -79.47 -38.4 34.63 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.755 179.523 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -60.31 -33.11 71.91 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.484 177.367 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -51.26 69.32 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.335 175.777 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -66.32 -33.06 74.88 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.397 -0.365 . . . . 0.0 111.45 -178.546 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.83 -46.34 89.91 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.3 177.003 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.33 -37.31 68.92 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.427 178.105 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -59.21 -41.63 89.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.822 -0.626 . . . . 0.0 111.364 -179.533 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -56.44 -33.58 66.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.145 179.483 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -81.78 -48.41 11.65 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.924 177.404 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -62.68 -47.81 82.01 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.954 -0.567 . . . . 0.0 111.84 -175.748 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -70.64 -17.88 62.86 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-O 120.948 0.404 . . . . 0.0 111.293 -177.886 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -81.98 -16.66 49.64 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-O 121.276 0.56 . . . . 0.0 110.281 177.066 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -100.3 -55.54 2.59 Favored 'General case' 0 C--N 1.324 -0.52 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.651 179.018 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -86.62 74.0 9.95 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.471 -179.299 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.846 0 CA-C-O 118.761 -0.638 . . . . 0.0 109.854 -179.984 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.667 0 N-CA-C 111.623 -0.591 . . . . 0.0 111.623 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -78.61 153.37 31.17 Favored 'General case' 0 C--N 1.325 -0.499 0 CA-C-O 120.586 0.231 . . . . 0.0 110.414 178.762 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.28 23.91 8.64 Favored 'General case' 0 C--N 1.325 -0.489 0 CA-C-O 120.95 0.405 . . . . 0.0 110.803 -179.313 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -76.21 -50.77 13.59 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.309 0.576 . . . . 0.0 110.815 -178.41 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.605 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -62.63 -49.92 80.63 Favored Pre-proline 0 C--N 1.316 -0.852 0 CA-C-N 115.305 -0.861 . . . . 0.0 111.427 178.206 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.605 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 74.5 Cg_exo -53.44 -31.12 56.57 Favored 'Trans proline' 0 C--N 1.358 1.066 0 C-N-CA 122.302 2.002 . . . . 0.0 112.847 175.161 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -76.02 -36.23 59.21 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 121.029 0.442 . . . . 0.0 110.658 178.651 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.59 -14.77 60.82 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.844 -0.616 . . . . 0.0 111.203 -178.292 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -57.69 -29.94 65.07 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.326 -0.397 . . . . 0.0 111.522 -179.857 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.77 -42.02 91.35 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.035 0.445 . . . . 0.0 110.986 178.364 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -77.36 -22.77 51.26 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.612 -179.244 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.415 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.1 OUTLIER -57.01 -40.26 76.31 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.545 177.636 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.17 -40.37 89.74 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.529 178.892 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -71.18 -39.56 71.78 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.364 -0.38 . . . . 0.0 110.764 -177.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.48 -27.03 51.81 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.152 -179.652 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.415 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 3.9 t0 -60.96 -42.01 97.47 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.347 -0.388 . . . . 0.0 110.617 179.325 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.59 -36.73 83.65 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 121.233 0.54 . . . . 0.0 110.52 177.657 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.5 tp -69.17 -41.95 76.52 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.275 178.225 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -66.37 -38.63 87.99 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.751 178.279 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.401 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -60.0 -42.23 93.8 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.608 177.172 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.98 -32.8 74.23 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.074 178.031 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.99 -32.26 63.33 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.368 177.631 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -60.33 -53.8 53.25 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.245 177.601 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.8 -32.34 73.51 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-N 115.02 -0.991 . . . . 0.0 111.41 178.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.83 -43.96 91.38 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.114 0.483 . . . . 0.0 110.357 176.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.49 -40.4 80.93 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.547 177.229 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.4 t0 -62.3 -45.5 92.97 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 115.459 -0.792 . . . . 0.0 111.037 -179.812 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.24 -40.87 98.67 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-N 116.365 -0.38 . . . . 0.0 111.23 179.609 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.8 -37.61 88.21 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.728 178.268 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.31 -37.08 66.3 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.0 178.301 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.77 -39.45 93.64 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.084 0.469 . . . . 0.0 110.421 177.121 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -94.13 46.49 1.17 Allowed 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 116.064 -0.517 . . . . 0.0 110.126 176.765 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.56 -39.34 90.76 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.862 -179.934 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -128.85 41.85 3.41 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-O 121.276 0.56 . . . . 0.0 110.185 179.37 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.252 1.191 0 CA-C-O 118.213 -0.899 . . . . 0.0 109.738 -179.871 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.646 0 N-CA-C 112.283 -0.327 . . . . 0.0 112.283 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -63.28 166.57 6.12 Favored 'General case' 0 C--O 1.236 0.355 0 CA-C-O 121.05 0.452 . . . . 0.0 111.943 -177.216 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 8.0 mtm -76.85 55.82 1.13 Allowed 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.754 -0.657 . . . . 0.0 111.689 -178.901 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 8.6 t-20 -116.91 160.96 20.09 Favored 'General case' 0 C--N 1.323 -0.545 0 N-CA-C 108.748 -0.834 . . . . 0.0 108.748 173.9 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.799 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -61.46 -60.61 9.91 Favored Pre-proline 0 CA--C 1.538 0.51 0 N-CA-C 111.751 0.278 . . . . 0.0 111.751 -176.175 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.799 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 11.6 Cg_exo -72.75 -11.28 25.81 Favored 'Trans proline' 0 C--N 1.355 0.902 0 C-N-CA 122.121 1.881 . . . . 0.0 112.375 -179.478 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -88.5 -15.6 34.87 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.135 -178.411 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.436 ' HA ' ' HB3' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.74 1.08 57.47 Favored 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.584 178.146 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.497 ' O ' ' HD3' ' A' ' 12' ' ' LYS . . . -64.94 -57.83 7.74 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.235 -178.067 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -88.09 -3.9 58.83 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-O 121.139 0.495 . . . . 0.0 111.015 -179.442 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.436 ' HB3' ' HA ' ' A' ' 8' ' ' ARG . . . -92.92 -20.16 20.92 Favored 'General case' 0 C--N 1.325 -0.5 0 CA-C-N 115.996 -0.547 . . . . 0.0 111.458 -178.875 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.497 ' HD3' ' O ' ' A' ' 9' ' ' ALA . 0.0 OUTLIER -60.3 -31.45 70.28 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 116.321 -0.4 . . . . 0.0 111.339 -176.906 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -59.03 -49.43 77.94 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.779 0.323 . . . . 0.0 111.044 179.876 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -72.23 -38.53 68.92 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 116.016 -0.538 . . . . 0.0 110.923 179.864 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -63.75 -44.33 93.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.202 -179.245 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.0 t70 -67.83 -41.55 82.85 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 116.02 -0.536 . . . . 0.0 111.283 -179.453 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -60.54 -38.89 85.93 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 121.024 0.44 . . . . 0.0 110.339 177.895 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.1 tp -66.54 -39.85 88.77 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.615 177.319 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.59 -31.77 72.06 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.972 179.83 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.38 -44.53 82.83 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 121.051 0.453 . . . . 0.0 110.371 177.016 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -71.64 -28.33 63.69 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.944 178.856 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.29 -33.71 76.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.461 177.901 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.02 -43.15 96.47 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.035 -0.53 . . . . 0.0 110.364 178.309 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -61.85 -37.85 86.04 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.898 179.794 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.19 -46.22 67.99 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.487 177.107 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.65 -30.41 71.43 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.989 -179.394 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -59.41 -45.54 91.23 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.55 177.237 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.45 -36.45 45.41 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.925 -179.597 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.81 -36.68 84.68 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.11 -0.496 . . . . 0.0 111.137 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -72.68 -40.42 66.26 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.806 178.443 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.03 -56.29 23.96 Favored 'General case' 0 C--O 1.233 0.232 0 CA-C-O 121.133 0.492 . . . . 0.0 110.73 179.417 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.54 60.54 1.0 Allowed 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.214 177.386 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -68.34 -63.08 1.13 Allowed 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.991 -0.55 . . . . 0.0 111.007 -178.161 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -89.19 59.38 4.89 Favored 'General case' 0 C--N 1.323 -0.578 0 CA-C-O 121.046 0.45 . . . . 0.0 110.41 179.22 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.925 0 CA-C-O 118.527 -0.749 . . . . 0.0 110.601 -177.854 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.5 0 N-CA-C 111.868 -0.493 . . . . 0.0 111.868 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -90.84 136.57 32.98 Favored 'General case' 0 C--N 1.32 -0.695 0 N-CA-C 110.071 -0.344 . . . . 0.0 110.071 178.691 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 73.78 105.85 0.07 Allowed 'General case' 0 N--CA 1.466 0.335 0 O-C-N 123.993 0.808 . . . . 0.0 111.431 178.554 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.486 ' OD1' ' HD2' ' A' ' 6' ' ' PRO . 0.9 OUTLIER -60.93 150.4 33.36 Favored 'General case' 0 C--O 1.235 0.298 0 CA-C-N 116.009 -0.542 . . . . 0.0 110.588 177.299 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.661 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -54.71 -53.18 63.39 Favored Pre-proline 0 CA--C 1.54 0.574 0 N-CA-C 112.317 0.488 . . . . 0.0 112.317 -179.202 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.661 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 52.3 Cg_exo -55.97 -30.86 79.76 Favored 'Trans proline' 0 C--N 1.358 1.041 0 C-N-CA 122.41 2.073 . . . . 0.0 112.677 177.55 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -65.71 -40.73 92.55 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-O 121.038 0.447 . . . . 0.0 110.408 179.189 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 26.9 mtt180 -73.37 -32.34 64.44 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 121.226 0.536 . . . . 0.0 110.179 177.424 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -65.7 -40.91 92.79 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 115.639 -0.71 . . . . 0.0 110.83 178.235 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -71.13 -16.4 62.55 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-N 116.03 -0.532 . . . . 0.0 111.507 -179.687 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.77 -23.28 29.28 Favored 'General case' 0 C--N 1.325 -0.494 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.641 179.007 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -32.61 72.34 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.978 -0.555 . . . . 0.0 111.651 -176.751 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -61.11 -29.86 70.02 Favored 'General case' 0 C--N 1.327 -0.39 0 N-CA-C 111.928 0.344 . . . . 0.0 111.928 -176.65 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -72.08 -41.58 67.16 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 120.997 0.427 . . . . 0.0 110.654 178.266 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.81 -36.77 62.45 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.88 -178.912 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -59.6 -50.48 73.73 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.728 179.235 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.99 -38.43 88.57 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.721 179.124 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 13.3 tp -61.94 -40.49 95.7 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.798 -0.637 . . . . 0.0 111.244 179.763 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -62.8 -38.13 89.47 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.945 179.871 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -72.19 -38.31 69.08 Favored 'General case' 0 C--N 1.324 -0.509 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.743 179.204 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -67.64 -29.69 69.06 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.707 179.182 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.34 -24.99 64.88 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.476 177.223 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.458 ' HD3' ' HA ' ' A' ' 23' ' ' LYS . 14.1 mmtt -73.09 -42.2 63.24 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 120.929 0.395 . . . . 0.0 110.251 178.345 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -66.97 -39.1 87.11 Favored 'General case' 0 C--N 1.326 -0.413 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.518 178.026 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.17 -47.27 83.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.842 177.397 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.83 -40.13 94.21 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.902 179.543 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -63.47 -47.13 83.1 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.892 179.644 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.1 -42.93 93.57 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.756 178.78 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.37 -35.54 80.74 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.302 -0.408 . . . . 0.0 110.9 179.819 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -62.43 -42.48 99.48 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 121.068 0.461 . . . . 0.0 110.288 176.454 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.85 -38.55 79.85 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.966 -0.561 . . . . 0.0 110.838 178.19 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -63.62 -42.48 98.2 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.124 179.137 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -75.33 -1.37 23.35 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.268 -0.423 . . . . 0.0 111.334 179.824 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -110.83 1.72 17.87 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.269 176.57 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.873 0 CA-C-O 118.393 -0.813 . . . . 0.0 110.347 -177.917 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.566 0 N-CA-C 111.811 -0.516 . . . . 0.0 111.811 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.5 m 59.09 -152.24 0.41 Allowed 'General case' 0 C--O 1.233 0.218 0 C-N-CA 122.776 0.431 . . . . 0.0 111.228 179.329 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.425 ' C ' ' HD2' ' A' ' 6' ' ' PRO . 0.2 OUTLIER -106.69 47.43 0.88 Allowed 'General case' 0 C--N 1.327 -0.388 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 179.767 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.3 t-20 -63.25 -41.99 99.14 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.63 -175.491 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.689 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -68.85 -53.18 15.61 Favored Pre-proline 0 C--N 1.318 -0.793 0 CA-C-N 115.957 -0.565 . . . . 0.0 111.502 -179.319 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.689 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 52.7 Cg_exo -57.89 -29.8 87.53 Favored 'Trans proline' 0 C--N 1.356 0.97 0 C-N-CA 122.18 1.92 . . . . 0.0 112.557 177.126 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.27 -30.81 69.0 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.355 -0.384 . . . . 0.0 111.007 179.253 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.0 tpp85 -78.65 -32.2 47.14 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-O 121.159 0.504 . . . . 0.0 110.439 179.53 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -88.36 -1.95 58.32 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.7 -0.682 . . . . 0.0 110.813 179.495 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.85 -16.62 12.32 Favored 'General case' 0 N--CA 1.463 0.193 0 N-CA-C 112.889 0.7 . . . . 0.0 112.889 -173.762 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -54.73 -41.3 70.21 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-O 120.974 0.416 . . . . 0.0 110.841 176.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.59 -45.31 16.03 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.828 176.671 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -61.49 -33.59 74.04 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 115.987 -0.551 . . . . 0.0 112.271 -175.712 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.67 -44.01 97.76 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 120.642 0.258 . . . . 0.0 110.823 178.787 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.25 -40.88 70.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.802 -179.27 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.69 -46.8 80.85 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.826 -179.685 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.94 -34.75 78.66 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.991 -0.55 . . . . 0.0 111.355 -179.037 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -65.5 -35.42 80.84 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.96 0.41 . . . . 0.0 110.726 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -72.34 -42.84 64.9 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.354 178.323 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.9 -41.47 95.56 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.966 178.688 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.75 -28.36 65.82 Favored 'General case' 0 C--N 1.332 -0.182 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.848 -179.035 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.95 -30.02 67.58 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 120.953 0.406 . . . . 0.0 110.887 178.624 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 tptm -83.5 -45.29 13.76 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.563 177.386 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -67.97 -18.73 64.83 Favored 'General case' 0 C--O 1.235 0.308 0 CA-C-N 115.896 -0.593 . . . . 0.0 112.288 -176.771 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.49 -49.38 61.96 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.781 -179.079 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.27 -32.12 71.94 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.882 0.373 . . . . 0.0 111.463 -178.825 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.3 -49.7 13.18 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 120.965 0.412 . . . . 0.0 110.321 -179.341 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.82 -35.3 76.15 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.803 -0.635 . . . . 0.0 111.479 -178.436 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.55 -41.92 98.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.273 179.666 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.53 -28.37 51.98 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.181 -178.842 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -76.51 -8.7 57.73 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.064 -0.517 . . . . 0.0 111.58 -177.677 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -74.06 -6.11 45.6 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.396 -0.365 . . . . 0.0 111.539 -178.707 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.99 14.12 22.81 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 121.014 0.435 . . . . 0.0 111.007 -179.601 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -122.24 47.87 1.84 Allowed 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 121.272 0.558 . . . . 0.0 110.61 179.872 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.058 0 CA-C-O 118.612 -0.708 . . . . 0.0 110.648 -178.607 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.996 0 N-CA-C 112.084 -0.406 . . . . 0.0 112.084 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -73.64 115.73 13.39 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-O 120.821 0.344 . . . . 0.0 110.557 179.61 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -81.42 53.74 2.15 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.226 0.536 . . . . 0.0 111.292 -178.726 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 16.9 t-20 -111.74 130.45 55.78 Favored 'General case' 0 C--N 1.322 -0.598 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 177.212 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.666 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -98.95 -56.9 0.17 Allowed Pre-proline 0 C--N 1.318 -0.798 0 N-CA-C 112.575 0.583 . . . . 0.0 112.575 -174.659 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.666 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 37.8 Cg_exo -60.69 -39.69 61.49 Favored 'Trans proline' 0 C--N 1.354 0.858 0 C-N-CA 122.11 1.874 . . . . 0.0 112.539 -176.625 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -60.62 -46.3 90.81 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 115.87 -0.605 . . . . 0.0 111.333 -178.55 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.573 ' O ' ' HB2' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -76.69 -35.49 57.85 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.972 -177.2 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.2 -30.69 70.69 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.434 -0.348 . . . . 0.0 111.055 -178.943 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.92 -52.5 64.95 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.189 -179.7 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -87.9 -5.24 58.67 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.455 -0.339 . . . . 0.0 111.439 -178.228 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.573 ' HB2' ' O ' ' A' ' 8' ' ' ARG . 0.3 OUTLIER -82.39 -9.87 59.28 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.443 -0.344 . . . . 0.0 111.744 179.603 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -49.7 -46.41 50.02 Favored 'General case' 0 CA--C 1.534 0.347 0 N-CA-C 113.256 0.836 . . . . 0.0 113.256 -170.608 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.04 -45.56 94.27 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.881 0.372 . . . . 0.0 111.151 -179.473 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.41 -33.46 69.47 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-O 121.051 0.453 . . . . 0.0 110.519 179.5 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -37.4 84.5 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 115.715 -0.675 . . . . 0.0 110.451 178.835 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.47 -38.83 91.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.039 -0.528 . . . . 0.0 110.65 177.514 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -67.32 -39.61 85.9 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 120.994 0.426 . . . . 0.0 110.184 176.217 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -62.16 -40.77 97.09 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.392 178.051 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.85 -35.6 80.41 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.997 -0.547 . . . . 0.0 110.828 177.237 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -68.43 -29.79 68.53 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-O 121.159 0.504 . . . . 0.0 110.862 177.676 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.513 ' HA ' ' HD2' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -78.86 -29.97 44.81 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 116.022 -0.536 . . . . 0.0 109.93 175.863 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.09 -47.23 74.91 Favored 'General case' 0 CA--C 1.513 -0.468 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.33 -179.713 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -56.73 -30.65 63.75 Favored 'General case' 0 C--N 1.321 -0.674 0 CA-C-N 115.341 -0.845 . . . . 0.0 112.349 -174.088 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.94 -49.82 73.25 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 116.278 -0.419 . . . . 0.0 111.04 177.876 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -80.84 -31.27 35.54 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.82 -178.944 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.4 t70 -60.11 -37.54 80.32 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.947 179.834 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -58.98 -42.68 90.54 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.798 177.474 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.32 -35.25 73.52 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.921 179.545 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -66.2 -34.96 79.2 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.805 179.195 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -70.77 -8.6 53.54 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.123 -0.489 . . . . 0.0 111.484 -178.402 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -84.48 -6.46 59.38 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-O 120.785 0.326 . . . . 0.0 111.153 179.429 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.09 -32.28 68.87 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.395 -0.366 . . . . 0.0 111.28 -178.515 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -98.17 10.43 40.56 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.201 0.524 . . . . 0.0 110.987 -179.418 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.995 0 CA-C-O 118.353 -0.832 . . . . 0.0 110.262 -179.317 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.751 0 N-CA-C 112.009 -0.437 . . . . 0.0 112.009 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -94.17 49.6 1.32 Allowed 'General case' 0 C--N 1.326 -0.446 0 CA-C-O 121.237 0.542 . . . . 0.0 110.512 -179.849 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 5.4 mtt -146.49 123.15 11.17 Favored 'General case' 0 C--N 1.324 -0.508 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.074 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -80.68 120.2 24.29 Favored 'General case' 0 C--N 1.322 -0.591 0 N-CA-C 109.781 -0.452 . . . . 0.0 109.781 179.17 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.552 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -55.83 -50.34 87.71 Favored Pre-proline 0 CA--C 1.536 0.413 0 N-CA-C 112.849 0.685 . . . . 0.0 112.849 -176.527 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.552 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 44.0 Cg_exo -58.27 -41.0 71.0 Favored 'Trans proline' 0 C--N 1.357 0.974 0 C-N-CA 121.986 1.791 . . . . 0.0 112.159 178.119 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.02 -43.01 79.78 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.874 -179.33 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.6 mmm180 -65.22 -40.97 94.83 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.699 179.198 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.81 -36.81 83.22 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.412 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.12 -16.73 60.52 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 121.122 0.487 . . . . 0.0 111.002 179.071 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -92.19 -19.36 22.31 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.993 -0.549 . . . . 0.0 110.763 178.658 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -39.21 85.57 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.955 -178.72 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -44.71 96.24 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.968 178.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -68.87 -44.83 72.51 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.959 -179.613 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.21 -37.74 86.52 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.966 -0.561 . . . . 0.0 111.121 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.49 -51.42 69.54 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.634 179.014 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.1 -38.67 91.46 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.993 -179.862 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 8.7 tp -62.21 -47.55 83.96 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.896 179.372 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.22 -31.62 72.11 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.973 -179.747 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -63.85 -48.11 78.05 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.465 -0.334 . . . . 0.0 110.729 177.831 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -69.5 -31.16 69.24 Favored 'General case' 0 C--O 1.235 0.333 0 CA-C-O 121.191 0.519 . . . . 0.0 110.619 178.272 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.71 -38.35 90.68 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.449 176.593 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -57.91 -44.54 86.89 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.033 -179.364 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.47 -36.24 83.55 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-O 120.986 0.422 . . . . 0.0 111.023 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.27 -43.46 67.16 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.529 179.069 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.65 -35.36 80.57 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.893 178.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.7 t70 -64.99 -40.9 95.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.512 177.377 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.65 -40.03 84.55 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.559 177.003 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -65.82 -26.78 67.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.987 178.496 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -68.29 -37.46 80.68 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 121.036 0.446 . . . . 0.0 110.374 176.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -75.35 -51.94 11.97 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.452 177.686 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -87.08 49.17 1.77 Allowed 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.673 179.413 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -80.95 12.08 3.56 Favored 'General case' 0 C--N 1.324 -0.501 0 CA-C-N 115.682 -0.69 . . . . 0.0 111.393 -177.892 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -127.26 51.49 1.89 Allowed 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.819 -0.628 . . . . 0.0 109.903 179.666 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.887 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.148 -178.416 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.759 0 N-CA-C 112.069 -0.413 . . . . 0.0 112.069 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -91.59 83.7 5.39 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-O 120.89 0.376 . . . . 0.0 110.74 179.522 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.5 mpp? -96.04 130.48 43.04 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.279 -178.521 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -81.76 77.51 8.59 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-O 121.649 0.738 . . . . 0.0 111.147 -179.83 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.575 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -103.77 -50.74 0.13 Allowed Pre-proline 0 C--N 1.307 -1.26 0 CA-C-N 114.895 -1.048 . . . . 0.0 111.235 178.442 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.575 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 29.4 Cg_exo -63.01 -13.69 36.82 Favored 'Trans proline' 0 C--N 1.361 1.217 0 C-N-CA 122.318 2.012 . . . . 0.0 112.554 -179.518 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.08 -25.71 67.15 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.744 177.887 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.6 mmt-85 -63.9 -40.17 95.88 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.296 179.579 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.46 -33.75 75.76 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.965 -0.561 . . . . 0.0 111.248 179.194 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -66.72 -35.98 81.4 Favored 'General case' 0 C--O 1.234 0.273 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.12 -178.35 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -68.56 -32.99 73.31 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.414 178.203 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.35 -44.23 83.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.997 -0.547 . . . . 0.0 111.205 -179.287 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -62.43 -43.41 98.89 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.968 0.413 . . . . 0.0 111.28 -179.754 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.83 -46.28 90.17 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.858 -0.61 . . . . 0.0 111.081 -179.189 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.9 -42.09 99.66 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.977 -0.556 . . . . 0.0 111.16 -178.861 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -43.76 81.64 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.367 -0.379 . . . . 0.0 111.009 -178.266 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.11 -42.23 99.53 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.975 179.264 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.2 tp -62.55 -39.24 92.99 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.219 -179.634 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.86 -44.87 91.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.986 -179.721 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.24 -44.82 86.95 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.182 -178.521 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.38 -47.23 82.22 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.954 -0.566 . . . . 0.0 111.627 -179.171 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.52 -41.79 68.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.094 -177.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.44 -48.1 80.04 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.005 -0.543 . . . . 0.0 111.464 -177.644 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -72.82 -31.05 64.54 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.311 -179.099 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -47.15 79.39 Favored 'General case' 0 C--O 1.234 0.288 0 CA-C-N 116.412 -0.358 . . . . 0.0 110.997 -179.02 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.07 -38.61 89.46 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.855 -0.611 . . . . 0.0 111.045 -179.292 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -62.24 -44.08 97.37 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.19 -177.748 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.6 -23.78 45.76 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.362 -178.535 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.16 -31.87 72.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.34 -0.391 . . . . 0.0 111.702 -176.757 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.54 -32.24 73.64 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 121.016 0.436 . . . . 0.0 111.297 -179.043 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -74.52 -19.79 60.22 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.984 -179.061 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.572 ' HA ' ' HB3' ' A' ' 35' ' ' ALA . . . -87.92 1.08 54.96 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.395 -177.878 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.67 -33.26 75.26 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-O 121.042 0.448 . . . . 0.0 110.731 179.077 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -119.25 33.46 5.63 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-O 121.569 0.699 . . . . 0.0 110.19 178.239 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.572 ' HB3' ' HA ' ' A' ' 32' ' ' ALA . . . . . . . . 0 C--O 1.245 0.83 0 CA-C-N 115.42 -0.809 . . . . 0.0 109.733 -179.181 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.785 0 N-CA-C 111.824 -0.51 . . . . 0.0 111.824 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 63.1 m -102.88 58.78 0.77 Allowed 'General case' 0 C--N 1.324 -0.53 0 CA-C-O 120.926 0.393 . . . . 0.0 110.594 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 5.3 tpt -95.03 4.42 53.78 Favored 'General case' 0 C--N 1.324 -0.536 0 CA-C-O 121.336 0.589 . . . . 0.0 109.743 175.922 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 10.1 t30 -93.44 127.52 39.11 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.406 178.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.517 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -58.71 -52.46 74.54 Favored Pre-proline 0 CA--C 1.538 0.489 0 N-CA-C 112.848 0.684 . . . . 0.0 112.848 -177.942 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.517 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 10.4 Cg_endo -53.78 -34.51 75.26 Favored 'Trans proline' 0 C--N 1.361 1.236 0 C-N-CA 122.591 2.194 . . . . 0.0 113.124 -177.821 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.89 -35.78 69.85 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.275 -0.421 . . . . 0.0 111.168 -179.146 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 32.8 mtt180 -70.95 -27.89 64.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.424 -176.695 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -92.58 -14.64 27.97 Favored 'General case' 0 C--N 1.323 -0.548 0 CA-C-N 116.271 -0.422 . . . . 0.0 112.103 -179.527 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -49.02 -48.71 43.43 Favored 'General case' 0 N--CA 1.47 0.568 0 N-CA-C 113.692 0.997 . . . . 0.0 113.692 -169.818 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.7 -17.63 55.61 Favored 'General case' 0 C--O 1.236 0.37 0 CA-C-O 120.813 0.339 . . . . 0.0 111.207 -175.044 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.8 mmtt -80.39 -51.73 8.5 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.643 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -66.07 -21.47 66.37 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.008 179.839 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.08 -37.8 88.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.167 0.508 . . . . 0.0 110.198 174.555 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.429 ' O ' ' HB3' ' A' ' 18' ' ' LEU . . . -75.14 -36.32 61.6 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.885 -0.598 . . . . 0.0 109.903 177.263 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 18.0 t70 -62.31 -31.7 72.35 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.697 177.44 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.17 -26.33 68.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.669 -0.696 . . . . 0.0 111.219 179.75 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.429 ' HB3' ' O ' ' A' ' 15' ' ' ALA . 0.1 OUTLIER -64.62 -36.66 84.97 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.985 0.421 . . . . 0.0 109.897 178.716 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -68.98 -34.28 75.05 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.043 -0.526 . . . . 0.0 110.387 177.927 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.69 -32.83 70.2 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.649 177.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.47 -35.88 81.89 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.579 177.701 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.4 mtmt -66.78 -31.15 71.59 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.998 178.851 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -41.08 95.29 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.647 -179.34 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -57.69 -34.64 69.64 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.787 -178.893 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -66.77 -40.39 88.2 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.959 0.409 . . . . 0.0 111.135 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.08 56.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.441 179.135 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.45 -46.14 89.61 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.373 -0.83 . . . . 0.0 110.906 178.937 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.55 -37.94 79.77 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.416 -179.624 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.95 -41.72 95.23 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.031 -179.068 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -72.54 -38.96 67.85 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.675 179.52 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.12 -34.72 75.42 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.038 -0.528 . . . . 0.0 111.051 179.134 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -63.13 -29.68 70.99 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.826 178.383 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.35 13.1 34.36 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.879 179.731 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -115.32 22.06 13.58 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-O 121.308 0.575 . . . . 0.0 110.263 178.864 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.966 0 CA-C-N 115.736 -0.666 . . . . 0.0 110.008 -179.36 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.55 0 N-CA-C 112.527 -0.229 . . . . 0.0 112.527 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -73.73 -3.77 30.44 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 112.374 0.509 . . . . 0.0 112.374 -174.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.9 ptp -125.05 113.85 18.31 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-O 121.086 0.47 . . . . 0.0 110.028 175.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.96 119.93 36.84 Favored 'General case' 0 C--N 1.322 -0.592 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.953 -176.116 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.584 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -73.79 -49.64 6.03 Favored Pre-proline 0 C--N 1.321 -0.661 0 CA-C-N 116.345 -0.388 . . . . 0.0 111.627 179.09 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.584 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 51.7 Cg_exo -55.8 -23.85 43.91 Favored 'Trans proline' 0 C--N 1.361 1.197 0 C-N-CA 122.251 1.968 . . . . 0.0 112.854 177.631 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -63.88 -38.43 91.05 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.339 -0.392 . . . . 0.0 110.693 178.374 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 10.7 tpp85 -67.46 -42.51 82.9 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.154 -0.475 . . . . 0.0 109.994 178.022 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -63.37 -25.72 68.42 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.581 -0.736 . . . . 0.0 111.378 -179.011 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -87.71 -57.54 2.9 Favored 'General case' 0 C--N 1.323 -0.569 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.888 178.097 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -62.14 -47.29 85.21 Favored 'General case' 0 C--O 1.235 0.293 0 N-CA-C 112.605 0.594 . . . . 0.0 112.605 -173.133 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.7 -48.94 77.09 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-O 120.802 0.334 . . . . 0.0 110.86 -176.27 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -69.36 -27.63 65.5 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.774 -178.048 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -67.89 -49.54 61.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.018 0.437 . . . . 0.0 110.454 176.595 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.06 -37.36 87.32 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 116.027 -0.533 . . . . 0.0 110.283 177.431 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -58.13 -46.67 85.23 Favored 'General case' 0 C--O 1.234 0.28 0 CA-C-N 115.41 -0.814 . . . . 0.0 110.381 176.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.52 -45.74 85.93 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.546 -0.752 . . . . 0.0 110.977 -179.658 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.14 -44.04 87.63 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.127 -178.43 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -66.51 -41.62 88.55 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.273 -178.073 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -73.47 -47.43 41.45 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.143 -0.481 . . . . 0.0 111.337 -178.587 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -59.91 -28.71 67.81 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.088 -0.505 . . . . 0.0 111.966 -176.283 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 tptp -60.62 -38.05 83.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.866 0.365 . . . . 0.0 110.869 179.018 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -43.53 57.57 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.421 -179.532 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.33 -32.05 73.5 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.91 179.578 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.42 -44.07 96.13 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.811 176.078 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.72 -39.13 90.86 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.891 179.682 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.0 t70 -68.38 -36.14 78.74 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.927 -0.578 . . . . 0.0 110.694 179.745 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.5 -28.73 68.6 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.22 -0.445 . . . . 0.0 111.164 177.631 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.97 -28.04 67.94 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.807 177.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.5 -33.31 54.45 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-O 121.257 0.551 . . . . 0.0 110.072 176.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -67.04 -52.95 35.94 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.138 176.312 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -84.9 40.26 0.8 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.003 -0.544 . . . . 0.0 111.19 179.683 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.9 -25.88 59.24 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.463 0.649 . . . . 0.0 109.671 176.067 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -161.0 151.44 17.96 Favored 'General case' 0 C--N 1.32 -0.716 0 CA-C-N 114.881 -1.054 . . . . 0.0 108.96 177.06 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.967 0 CA-C-O 119.13 -0.462 . . . . 0.0 110.068 178.003 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.708 0 N-CA-C 111.529 -0.628 . . . . 0.0 111.529 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -81.05 90.11 5.98 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-O 120.622 0.248 . . . . 0.0 111.113 -178.081 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 56.22 46.85 20.52 Favored 'General case' 0 N--CA 1.466 0.337 0 CA-C-N 115.863 -0.608 . . . . 0.0 111.905 176.795 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -101.06 -24.89 14.22 Favored 'General case' 0 C--N 1.322 -0.6 0 CA-C-O 121.016 0.436 . . . . 0.0 110.463 179.433 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.684 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -55.83 -57.61 20.7 Favored Pre-proline 0 C--N 1.324 -0.536 0 CA-C-N 115.3 -0.864 . . . . 0.0 112.511 -177.675 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.684 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 38.0 Cg_exo -57.3 -37.86 96.49 Favored 'Trans proline' 0 C--N 1.361 1.187 0 C-N-CA 121.953 1.768 . . . . 0.0 112.548 -178.124 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -63.58 -50.37 69.72 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 115.712 -0.676 . . . . 0.0 110.945 -179.68 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -76.98 -18.95 57.88 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.17 -177.55 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -70.59 -49.74 44.52 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 116.318 -0.401 . . . . 0.0 111.019 179.124 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -69.56 -23.48 63.57 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-O 121.245 0.545 . . . . 0.0 110.891 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.21 -2.17 57.54 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.803 -0.635 . . . . 0.0 111.114 179.721 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.33 -52.92 61.92 Favored 'General case' 0 CA--C 1.519 -0.219 0 CA-C-N 116.399 -0.364 . . . . 0.0 111.222 -176.868 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -57.68 -40.48 79.51 Favored 'General case' 0 C--N 1.328 -0.335 0 O-C-N 123.313 0.383 . . . . 0.0 111.739 -177.869 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -67.02 -49.9 63.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 120.849 0.357 . . . . 0.0 110.94 179.917 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.37 -39.94 89.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.984 -0.553 . . . . 0.0 111.301 -178.463 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 10.9 t0 -63.32 -50.06 71.5 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.178 -0.464 . . . . 0.0 111.036 -178.589 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.65 -39.29 90.81 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.674 179.133 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.482 ' HG ' ' HE2' ' A' ' 22' ' ' LYS . 14.2 tp -66.16 -45.34 81.29 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.957 179.523 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.76 -36.2 76.16 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.877 179.28 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -74.36 -45.65 45.67 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.597 178.017 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.02 -30.43 69.15 Favored 'General case' 0 C--N 1.333 -0.112 0 CA-C-N 115.963 -0.562 . . . . 0.0 111.523 -178.604 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.482 ' HE2' ' HG ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -58.08 -35.27 71.15 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.0 178.307 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.3 mttp -71.34 -49.66 40.22 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.443 179.891 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.7 -43.91 97.21 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-N 115.303 -0.862 . . . . 0.0 111.315 179.364 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.22 -42.12 96.73 Favored 'General case' 0 C--O 1.233 0.22 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.189 179.438 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.62 90.65 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.082 0.468 . . . . 0.0 110.342 178.75 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.0 t70 -61.55 -44.24 97.41 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.421 -0.809 . . . . 0.0 110.963 178.906 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.31 -36.45 81.52 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.21 179.356 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -68.06 -30.92 70.25 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.06 179.313 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.84 -38.87 64.38 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-O 121.127 0.489 . . . . 0.0 110.369 178.496 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -66.92 -48.89 67.25 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.566 178.637 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.37 50.13 0.9 Allowed 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.973 -179.636 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.44 -52.59 7.85 Favored 'General case' 0 C--N 1.322 -0.609 0 CA-C-O 121.218 0.532 . . . . 0.0 109.757 176.916 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -127.92 25.15 5.97 Favored 'General case' 0 C--N 1.324 -0.51 0 CA-C-N 115.378 -0.828 . . . . 0.0 109.729 176.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.019 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.082 -177.975 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.551 0 N-CA-C 111.861 -0.496 . . . . 0.0 111.861 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.4 m -83.56 -19.7 35.14 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-O 121.018 0.437 . . . . 0.0 110.669 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -82.09 173.21 12.37 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.114 -0.494 . . . . 0.0 109.733 174.735 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.471 ' OD1' ' HD2' ' A' ' 6' ' ' PRO . 7.0 t-20 -106.09 129.28 54.21 Favored 'General case' 0 C--N 1.317 -0.825 0 CA-C-O 120.738 0.304 . . . . 0.0 110.746 -178.344 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.535 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -76.46 -49.06 3.0 Favored Pre-proline 0 C--N 1.323 -0.564 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.36 179.152 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.535 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 31.3 Cg_exo -61.15 -15.32 38.98 Favored 'Trans proline' 0 C--N 1.359 1.11 0 C-N-CA 122.008 1.805 . . . . 0.0 112.841 177.852 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.452 ' HB2' ' HB3' ' A' ' 4' ' ' ASN . . . -70.17 -16.81 63.13 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 120.921 0.391 . . . . 0.0 110.864 179.527 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.26 -17.95 50.77 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.202 -0.453 . . . . 0.0 111.1 179.572 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.73 -50.13 73.12 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.386 -0.37 . . . . 0.0 111.92 -174.562 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.25 -24.75 67.41 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.422 -0.354 . . . . 0.0 111.79 -178.726 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -90.49 -19.9 23.3 Favored 'General case' 0 C--N 1.324 -0.529 0 CA-C-O 121.039 0.447 . . . . 0.0 110.779 -179.51 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.1 mttm -80.27 -30.13 38.36 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.883 -0.599 . . . . 0.0 111.94 -176.615 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -47.84 -47.56 31.36 Favored 'General case' 0 C--N 1.329 -0.309 0 N-CA-C 113.425 0.898 . . . . 0.0 113.425 -169.324 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.93 -48.13 82.96 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 120.673 0.273 . . . . 0.0 111.503 -177.566 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.65 -37.24 42.45 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 121.03 0.443 . . . . 0.0 111.073 -177.036 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.35 -38.11 86.87 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.774 -177.668 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.32 -32.89 72.76 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.109 179.856 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.54 -46.58 79.0 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 110.028 -0.36 . . . . 0.0 110.028 178.267 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.38 -35.83 80.11 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.954 -0.566 . . . . 0.0 110.435 179.083 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -59.51 -35.53 74.35 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 115.536 -0.756 . . . . 0.0 111.277 178.783 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -72.4 -33.75 67.39 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.105 0.479 . . . . 0.0 111.008 179.8 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.5 mttt -70.59 -40.17 73.4 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.53 179.409 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.1 mttm -60.02 -38.7 83.45 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.453 -178.594 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -39.93 95.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.853 0.359 . . . . 0.0 111.135 -177.85 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.12 -43.16 68.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.595 179.794 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.89 -46.09 83.21 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.067 -179.795 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -62.21 -43.52 98.63 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.062 -179.153 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.35 -48.04 83.46 Favored 'General case' 0 C--O 1.235 0.31 0 CA-C-N 115.905 -0.589 . . . . 0.0 111.132 -179.823 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.44 -44.02 95.76 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.026 -0.534 . . . . 0.0 111.015 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.06 -33.52 75.95 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.563 -178.862 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.85 -45.51 85.78 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.377 -0.374 . . . . 0.0 111.307 -178.695 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -75.06 -14.95 60.64 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 120.968 0.413 . . . . 0.0 111.4 -176.945 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.1 -14.56 59.44 Favored 'General case' 0 C--N 1.326 -0.413 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.078 179.199 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -97.85 33.34 2.12 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.94 -179.373 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.968 0 CA-C-O 118.132 -0.937 . . . . 0.0 110.703 -178.351 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.705 0 N-CA-C 111.559 -0.616 . . . . 0.0 111.559 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -82.31 79.33 8.8 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 117.307 0.554 . . . . 0.0 111.144 -179.024 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.47 51.36 1.16 Allowed 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 121.599 0.714 . . . . 0.0 110.464 176.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASN . . . . . 0.422 ' O ' ' HB2' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -92.82 4.37 53.95 Favored 'General case' 0 C--N 1.322 -0.607 0 CA-C-N 115.166 -0.925 . . . . 0.0 109.841 177.514 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.562 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -52.5 -50.71 78.67 Favored Pre-proline 0 CA--C 1.538 0.494 0 N-CA-C 113.178 0.807 . . . . 0.0 113.178 -176.541 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.562 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 37.3 Cg_exo -61.82 -45.27 17.47 Favored 'Trans proline' 0 C--N 1.353 0.764 0 C-N-CA 121.991 1.794 . . . . 0.0 112.284 -179.539 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.02 -37.91 84.99 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.75 178.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.422 ' HB2' ' O ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -64.11 -43.18 96.12 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.516 177.818 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -60.43 -43.19 97.03 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.859 179.261 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.65 -42.15 82.89 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.885 -0.598 . . . . 0.0 111.417 -179.888 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -67.76 -35.84 79.44 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.613 179.512 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.4 ttpp -64.15 -50.67 67.3 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.854 -179.85 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -31.93 73.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 120.971 0.415 . . . . 0.0 110.779 -179.691 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.62 -44.63 93.38 Favored 'General case' 0 N--CA 1.454 -0.262 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.819 178.607 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.98 -44.07 41.47 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.482 -178.205 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -64.75 -37.6 88.14 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.185 -177.446 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.93 -36.69 70.01 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.382 -0.372 . . . . 0.0 110.699 178.332 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.69 -40.88 84.87 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.722 179.29 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -71.1 -40.34 71.56 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.724 178.314 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.6 -42.73 95.38 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 116.061 -0.518 . . . . 0.0 111.03 179.865 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -66.81 -33.67 76.12 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.685 177.786 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.62 -39.69 95.01 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.121 0.486 . . . . 0.0 109.963 176.173 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.459 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -59.15 -44.65 92.1 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.672 178.424 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.96 -34.31 77.82 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.417 -0.356 . . . . 0.0 111.566 179.495 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.35 -48.43 78.0 Favored 'General case' 0 C--O 1.235 0.309 0 CA-C-O 120.989 0.423 . . . . 0.0 110.657 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.28 -35.83 80.3 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.356 177.305 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.459 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.4 OUTLIER -63.99 -49.78 71.15 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.584 -0.735 . . . . 0.0 111.367 -178.288 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.42 -38.8 81.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.121 -178.775 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.38 -45.25 66.39 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.645 177.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.59 -36.67 84.57 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.018 -0.537 . . . . 0.0 111.586 -178.112 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.5 -20.59 64.6 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.362 -0.381 . . . . 0.0 111.224 -179.366 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -87.0 10.92 14.92 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.275 -0.421 . . . . 0.0 111.294 -179.172 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.55 -19.79 60.2 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.971 0.415 . . . . 0.0 110.521 177.358 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -144.5 116.0 8.1 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 115.793 -0.639 . . . . 0.0 110.111 178.912 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.993 0 CA-C-O 118.605 -0.712 . . . . 0.0 110.299 178.849 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.761 0 N-CA-C 111.355 -0.698 . . . . 0.0 111.355 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -126.49 142.85 51.39 Favored 'General case' 0 C--N 1.323 -0.578 0 CA-C-O 120.773 0.321 . . . . 0.0 111.311 -178.018 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.3 ttm -76.55 115.48 16.34 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 116.021 -0.536 . . . . 0.0 109.61 175.844 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -78.25 125.42 29.33 Favored 'General case' 0 C--N 1.326 -0.415 0 CA-C-O 121.238 0.542 . . . . 0.0 111.186 -177.067 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.523 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -102.15 -48.42 0.18 Allowed Pre-proline 0 C--N 1.319 -0.738 0 CA-C-N 115.151 -0.931 . . . . 0.0 111.271 177.132 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.523 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 73.2 Cg_exo -51.88 -34.8 57.21 Favored 'Trans proline' 0 C--N 1.359 1.12 0 C-N-CA 122.35 2.033 . . . . 0.0 113.03 176.817 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -63.08 -38.59 91.8 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 121.03 0.443 . . . . 0.0 110.847 177.623 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.7 mmt85 -74.72 -38.23 62.36 Favored 'General case' 0 C--N 1.325 -0.494 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.161 178.809 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -58.31 -42.31 86.41 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.869 -0.605 . . . . 0.0 111.187 -179.759 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.52 -46.94 85.74 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.917 -0.583 . . . . 0.0 111.394 -179.877 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.8 -28.4 44.57 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.755 -176.204 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.18 -61.42 1.86 Allowed 'General case' 0 C--N 1.324 -0.531 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.389 -177.505 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -61.71 -28.91 69.75 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.621 -175.209 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.14 -44.77 95.9 Favored 'General case' 0 C--O 1.235 0.318 0 CA-C-O 121.134 0.492 . . . . 0.0 111.13 178.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.83 -40.97 31.37 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.744 179.565 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.76 -44.98 88.32 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.678 -0.692 . . . . 0.0 111.805 -175.141 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.91 -40.09 96.54 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.604 -0.271 . . . . 0.0 110.922 -178.707 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.94 -41.2 97.67 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.784 179.532 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.7 -43.23 89.99 Favored 'General case' 0 C--O 1.234 0.285 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.784 179.265 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.3 -46.04 71.37 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.953 178.926 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -64.91 -29.61 70.55 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.427 -178.554 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 18.8 mmtt -63.21 -32.38 73.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.32 177.699 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tptm -75.07 -38.55 61.28 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.299 177.566 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -63.13 -35.83 81.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.865 0.364 . . . . 0.0 111.134 179.618 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.41 -46.11 91.51 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.644 177.799 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.05 -38.27 79.03 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.366 178.501 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 t0 -55.07 -47.61 74.62 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.445 -0.798 . . . . 0.0 110.501 177.544 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.77 -40.3 84.03 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.072 178.92 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.09 -35.21 80.01 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.377 -0.374 . . . . 0.0 111.46 -178.79 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -75.49 -32.97 60.74 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.921 178.234 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.81 -41.97 74.29 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 121.235 0.54 . . . . 0.0 110.153 177.067 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.728 ' HB1' ' HB3' ' A' ' 35' ' ' ALA . . . -80.09 67.48 5.92 Favored 'General case' 0 C--N 1.324 -0.512 0 CA-C-N 115.621 -0.718 . . . . 0.0 109.877 175.786 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -58.22 95.19 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 114.891 -1.049 . . . . 0.0 111.11 179.861 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 67.33 43.7 1.95 Allowed 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 114.91 -1.041 . . . . 0.0 110.795 175.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.728 ' HB3' ' HB1' ' A' ' 32' ' ' ALA . . . . . . . . 0 C--O 1.246 0.887 0 CA-C-O 118.397 -0.811 . . . . 0.0 109.882 176.784 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.484 1.855 0 N-CA-C 111.928 -0.469 . . . . 0.0 111.928 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.69 105.46 1.91 Allowed 'General case' 0 C--N 1.324 -0.513 0 CA-C-O 120.846 0.355 . . . . 0.0 110.888 -178.421 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.2 mtm -98.45 134.82 40.9 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.07 -179.694 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -87.79 126.29 34.92 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-O 120.916 0.389 . . . . 0.0 110.998 -176.228 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.448 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -59.48 -53.53 64.97 Favored Pre-proline 0 CA--C 1.537 0.47 0 CA-C-N 115.772 -0.649 . . . . 0.0 112.286 -178.146 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.448 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 18.9 Cg_endo -61.09 -28.6 85.98 Favored 'Trans proline' 0 C--N 1.357 1.013 0 C-N-CA 122.007 1.805 . . . . 0.0 112.717 179.522 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.35 -27.44 63.37 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.193 0.521 . . . . 0.0 110.615 179.297 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 25.8 mmm180 -91.0 -4.61 56.3 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.581 177.886 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -86.65 -2.17 58.29 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 115.902 -0.59 . . . . 0.0 111.102 -178.086 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.17 -4.19 4.76 Favored 'General case' 0 N--CA 1.464 0.259 0 N-CA-C 112.337 0.495 . . . . 0.0 112.337 -178.32 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.09 -10.66 58.57 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-O 121.02 0.438 . . . . 0.0 110.792 176.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.83 -11.78 59.87 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.058 -177.33 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -22.03 66.93 Favored 'General case' 0 N--CA 1.453 -0.277 0 CA-C-O 120.815 0.341 . . . . 0.0 110.78 177.698 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.95 -44.12 96.93 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 120.971 0.415 . . . . 0.0 110.341 175.708 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.88 -36.41 72.76 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.319 177.726 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 39.6 t0 -58.61 -46.84 86.17 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.354 176.351 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.69 -35.74 81.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.689 -0.687 . . . . 0.0 111.177 178.366 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.3 tp -65.23 -45.55 84.21 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-O 120.764 0.316 . . . . 0.0 110.739 179.288 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.97 -37.5 87.62 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.629 178.771 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.61 -39.34 80.91 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 115.973 -0.558 . . . . 0.0 110.776 177.301 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.24 -40.88 91.79 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.382 -0.372 . . . . 0.0 110.892 178.587 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.0 mmtp -66.17 -32.06 73.27 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.355 178.018 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.4 tttt -65.3 -40.84 94.32 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.687 178.174 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -38.49 89.99 Favored 'General case' 0 C--O 1.234 0.25 0 CA-C-O 120.913 0.387 . . . . 0.0 110.838 177.206 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.26 -42.0 84.63 Favored 'General case' 0 C--O 1.235 0.333 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.386 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.77 -45.11 94.19 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.671 177.349 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.9 t70 -57.02 -47.56 80.6 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.792 -0.64 . . . . 0.0 111.011 179.04 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.27 -37.77 86.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.879 -0.6 . . . . 0.0 111.205 179.434 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -69.99 -41.64 74.13 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.096 179.887 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -65.31 -40.98 94.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.811 179.326 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.4 -38.76 92.4 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.683 177.907 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -86.58 19.6 2.8 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.158 -178.88 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -100.02 -21.32 15.67 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-O 121.028 0.442 . . . . 0.0 110.251 174.799 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -136.87 47.39 2.15 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 115.795 -0.638 . . . . 0.0 110.573 -179.843 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.087 0 CA-C-O 118.146 -0.931 . . . . 0.0 110.157 -179.25 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.652 0 N-CA-C 112.494 -0.242 . . . . 0.0 112.494 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.7 p -145.55 154.49 42.24 Favored 'General case' 0 C--N 1.321 -0.66 0 N-CA-C 109.495 -0.558 . . . . 0.0 109.495 177.56 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' MET . . . . . 0.427 ' HB3' ' HG2' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -75.69 156.06 35.1 Favored 'General case' 0 C--N 1.321 -0.668 0 CA-C-O 120.955 0.407 . . . . 0.0 110.102 -179.432 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 85.3 m-20 -79.47 149.89 31.4 Favored 'General case' 0 C--N 1.317 -0.84 0 CA-C-N 116.022 -0.535 . . . . 0.0 109.944 -179.561 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.509 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -57.8 -52.23 75.91 Favored Pre-proline 0 C--N 1.326 -0.444 0 CA-C-N 116.144 -0.48 . . . . 0.0 112.061 -176.587 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.509 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 11.5 Cg_endo -56.01 -45.7 36.55 Favored 'Trans proline' 0 C--N 1.355 0.902 0 C-N-CA 122.312 2.008 . . . . 0.0 112.228 177.409 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.47 -31.36 71.45 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.084 -0.507 . . . . 0.0 111.184 -177.799 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.427 ' HG2' ' HB3' ' A' ' 3' ' ' MET . 0.0 OUTLIER -71.87 -37.26 70.21 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 116.421 -0.354 . . . . 0.0 110.324 176.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -69.84 -34.52 73.74 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.909 178.898 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -73.56 -20.43 60.63 Favored 'General case' 0 C--O 1.233 0.196 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.303 179.208 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -92.11 -27.14 17.93 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.716 178.374 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.637 ' HD3' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -58.35 -34.62 70.85 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.703 179.569 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.479 ' HA ' ' HB3' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -55.3 -26.24 39.24 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 116.022 -0.535 . . . . 0.0 112.424 -177.234 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.84 -56.18 17.32 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-O 120.943 0.401 . . . . 0.0 110.651 178.889 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.08 -29.27 49.06 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.606 -179.427 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.637 ' HB2' ' HD3' ' A' ' 12' ' ' LYS . 20.6 t70 -62.53 -45.68 91.87 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.697 -0.683 . . . . 0.0 111.009 179.263 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.01 -33.91 74.41 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 116.352 -0.385 . . . . 0.0 110.335 178.491 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.572 ' HA ' ' HB3' ' A' ' 21' ' ' ALA . 5.9 mt -65.7 -26.63 67.85 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.145 -179.576 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.69 -49.54 76.07 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-O 120.828 0.346 . . . . 0.0 110.52 177.236 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -75.11 -33.08 61.56 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.151 0.5 . . . . 0.0 110.351 177.742 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.572 ' HB3' ' HA ' ' A' ' 18' ' ' LEU . . . -61.97 -26.92 68.49 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.489 -0.778 . . . . 0.0 111.236 178.77 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.09 -37.17 53.08 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.475 -0.329 . . . . 0.0 111.446 179.458 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -67.91 -47.23 69.36 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.018 0.437 . . . . 0.0 110.476 178.401 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -35.71 81.33 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.863 -0.608 . . . . 0.0 111.115 178.776 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.4 -39.68 92.47 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.31 177.06 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.37 -34.88 78.21 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.619 177.191 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.7 t0 -64.89 -49.86 68.79 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.577 178.852 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.51 -34.0 77.21 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.167 179.536 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -73.74 -31.12 63.2 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.099 178.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.55 -49.01 28.58 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.833 179.626 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.37 -61.17 1.9 Allowed 'General case' 0 C--N 1.326 -0.424 0 CA-C-O 120.904 0.383 . . . . 0.0 111.019 -179.509 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -99.89 67.17 1.42 Allowed 'General case' 0 C--N 1.324 -0.512 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.728 -177.948 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.53 -67.8 0.43 Allowed 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.084 -0.507 . . . . 0.0 111.004 179.729 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -99.49 45.37 0.99 Allowed 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.178 0.513 . . . . 0.0 111.101 -178.47 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.904 0 CA-C-N 115.793 -0.639 . . . . 0.0 109.918 -179.703 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.741 0 N-CA-C 112.068 -0.413 . . . . 0.0 112.068 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.21 158.67 22.22 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-O 121.088 0.47 . . . . 0.0 111.244 -179.836 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.4 ttm -99.01 141.11 32.19 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 115.548 -0.751 . . . . 0.0 109.445 176.362 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -77.06 88.01 3.56 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-O 121.719 0.771 . . . . 0.0 111.257 -178.199 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.641 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -68.38 -44.64 36.14 Favored Pre-proline 0 C--N 1.307 -1.27 0 CA-C-N 114.685 -1.143 . . . . 0.0 112.163 177.669 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.641 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 5.4 Cg_endo -48.62 -44.33 31.07 Favored 'Trans proline' 0 C--N 1.363 1.33 0 C-N-CA 122.764 2.309 . . . . 0.0 113.15 179.465 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.94 -39.12 69.63 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-O 120.961 0.41 . . . . 0.0 111.193 -179.622 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.403 ' HD2' HH11 ' A' ' 8' ' ' ARG . 0.6 OUTLIER -74.07 -27.33 60.86 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.071 -0.513 . . . . 0.0 111.157 -176.83 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.407 ' HA ' ' HE3' ' A' ' 12' ' ' LYS . . . -58.33 -34.96 71.19 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.127 178.576 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -67.66 -28.1 67.41 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.026 -0.533 . . . . 0.0 111.037 -179.529 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -80.7 -32.28 35.92 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.802 -179.31 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.407 ' HE3' ' HA ' ' A' ' 9' ' ' ALA . 0.0 OUTLIER -63.92 -30.34 71.43 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.092 -0.504 . . . . 0.0 111.115 -178.186 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -57.72 -31.79 66.77 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 116.426 -0.352 . . . . 0.0 111.729 -179.646 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.24 -49.83 75.72 Favored 'General case' 0 C--O 1.234 0.25 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.944 -179.558 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -79.19 -38.17 36.49 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.668 179.117 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 26.6 t70 -56.26 -52.17 65.44 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.395 -0.821 . . . . 0.0 111.536 -177.266 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.03 -32.46 73.68 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.347 -0.388 . . . . 0.0 111.649 -177.163 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.78 -47.82 57.53 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.526 -179.757 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.49 -33.72 75.69 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.004 -0.544 . . . . 0.0 111.03 -178.402 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.32 -49.04 68.34 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.886 179.744 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -45.44 91.49 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.64 -176.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -66.17 -23.49 66.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.733 0.301 . . . . 0.0 110.842 -178.484 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.89 -50.37 50.22 Favored 'General case' 0 C--N 1.33 -0.252 0 N-CA-C 109.753 -0.462 . . . . 0.0 109.753 176.107 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.25 -35.97 76.69 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 115.511 -0.768 . . . . 0.0 111.362 178.912 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -51.41 69.64 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.364 -0.38 . . . . 0.0 110.659 177.291 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.97 -39.65 90.56 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.86 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 35.9 t70 -57.47 -45.75 84.44 Favored 'General case' 0 C--O 1.236 0.352 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.67 178.36 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -70.05 -37.83 75.65 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.744 178.823 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -62.95 -41.57 99.55 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.412 -0.358 . . . . 0.0 111.24 179.718 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -66.78 -38.88 87.43 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-O 120.924 0.392 . . . . 0.0 110.869 179.077 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -71.99 -46.51 57.03 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.009 -0.541 . . . . 0.0 111.236 -179.212 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -72.25 -5.75 38.17 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.311 -0.404 . . . . 0.0 111.659 -177.388 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.87 -12.23 59.76 Favored 'General case' 0 C--N 1.327 -0.405 0 CA-C-O 121.097 0.475 . . . . 0.0 110.431 176.504 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -124.66 30.83 5.85 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.396 179.716 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.97 0 CA-C-O 117.937 -1.03 . . . . 0.0 110.106 -178.588 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.73 0 N-CA-C 112.516 -0.234 . . . . 0.0 112.516 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.17 117.93 23.25 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-O 121.021 0.439 . . . . 0.0 111.077 -178.857 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -115.25 135.08 54.54 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.01 -0.541 . . . . 0.0 109.721 177.672 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -101.64 116.47 32.81 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-O 121.522 0.677 . . . . 0.0 111.503 -175.5 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.525 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -104.36 -47.61 0.14 Allowed Pre-proline 0 C--N 1.318 -0.785 0 CA-C-N 114.738 -1.119 . . . . 0.0 111.32 178.074 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.525 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 59.2 Cg_exo -54.72 -34.51 84.45 Favored 'Trans proline' 0 C--N 1.362 1.238 0 C-N-CA 122.435 2.09 . . . . 0.0 112.979 178.042 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -59.51 -39.03 82.5 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.914 0.388 . . . . 0.0 110.976 178.544 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.8 mtm105 -71.52 -33.63 69.37 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-O 121.214 0.53 . . . . 0.0 110.384 179.131 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -69.53 -43.7 72.49 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.639 179.126 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -67.28 -31.7 72.19 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.182 179.295 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.01 -40.87 91.46 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.208 179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.447 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 1.8 pttt -67.62 -29.25 68.53 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.306 -0.406 . . . . 0.0 111.365 -176.029 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.422 ' N ' ' HG3' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -69.26 -37.69 78.03 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.038 0.447 . . . . 0.0 110.765 176.326 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.46 -47.51 75.87 Favored 'General case' 0 C--O 1.236 0.347 0 CA-C-N 115.982 -0.554 . . . . 0.0 110.419 179.454 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.52 -38.03 89.6 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.884 178.706 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ASP . . . . . 0.447 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.9 OUTLIER -58.17 -53.26 60.27 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.879 -0.6 . . . . 0.0 111.028 179.958 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.6 -42.9 91.11 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.563 -0.744 . . . . 0.0 111.367 -178.576 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.82 -44.87 91.97 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.341 -0.39 . . . . 0.0 111.397 -175.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.94 -42.57 94.3 Favored 'General case' 0 C--O 1.236 0.36 0 CA-C-O 120.825 0.345 . . . . 0.0 111.235 -178.622 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -73.69 -46.91 43.44 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.111 -0.495 . . . . 0.0 111.147 -179.331 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.81 -34.31 75.7 Favored 'General case' 0 C--O 1.233 0.209 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.539 -178.169 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -62.03 -38.16 87.63 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.776 178.643 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.29 -43.97 76.53 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.637 -178.925 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -65.59 -36.56 84.09 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-O 120.96 0.41 . . . . 0.0 110.748 179.119 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.91 -41.52 91.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.619 177.513 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.57 -38.88 90.81 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.069 0.461 . . . . 0.0 110.518 177.408 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -58.96 -49.48 77.72 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.363 176.463 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.07 -38.5 90.99 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.466 -0.788 . . . . 0.0 110.903 178.859 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.79 -32.68 72.01 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.148 179.119 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.27 -22.91 65.64 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.172 179.448 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -77.44 -13.28 59.96 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 121.345 0.593 . . . . 0.0 110.15 177.937 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -92.83 25.2 3.25 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.225 178.008 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.89 101.92 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.56 -0.745 . . . . 0.0 109.574 173.85 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 71.77 50.26 0.25 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.168 -0.924 . . . . 0.0 110.526 179.629 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.968 0 CA-C-N 115.521 -0.763 . . . . 0.0 109.568 176.901 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.48 1.577 0 N-CA-C 112.142 -0.383 . . . . 0.0 112.142 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -80.5 149.21 30.11 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-O 120.713 0.292 . . . . 0.0 110.389 179.026 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -131.3 28.76 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-O 121.009 0.433 . . . . 0.0 110.858 -176.293 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 7.8 p-10 -90.32 154.5 19.66 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.124 178.445 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.521 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -60.35 -51.14 82.19 Favored Pre-proline 0 CA--C 1.537 0.458 0 N-CA-C 113.023 0.749 . . . . 0.0 113.023 -174.569 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.521 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 11.6 Cg_endo -56.33 -39.14 93.23 Favored 'Trans proline' 0 C--N 1.354 0.842 0 C-N-CA 122.26 1.973 . . . . 0.0 112.776 -179.647 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.96 -34.56 73.57 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-O 120.883 0.373 . . . . 0.0 110.792 -179.507 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.411 HH11 ' HD2' ' A' ' 8' ' ' ARG . 3.8 ttm105 -73.72 -31.82 63.58 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.39 177.33 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -71.22 -48.2 52.75 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.539 177.495 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.31 -3.51 40.32 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 115.899 -0.592 . . . . 0.0 111.447 179.692 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -63.6 -31.53 72.72 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.476 177.823 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.7 tttm -63.7 -46.94 83.22 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.165 176.852 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.8 -37.42 86.21 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.906 177.65 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.42 -39.77 89.15 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.6 177.44 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.5 -38.41 87.18 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.437 177.096 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -62.68 -42.6 99.71 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.046 -0.524 . . . . 0.0 109.979 176.419 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.17 -37.0 85.88 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.735 176.783 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.59 -43.78 83.94 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.331 177.76 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -62.47 -43.35 99.04 Favored 'General case' 0 C--O 1.234 0.279 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.456 178.838 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.41 -42.36 92.64 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.701 177.274 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.68 -31.76 72.71 Favored 'General case' 0 C--N 1.333 -0.117 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.08 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mmtt -61.53 -36.29 80.14 Favored 'General case' 0 C--O 1.235 0.313 0 CA-C-O 121.121 0.486 . . . . 0.0 110.161 176.534 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 tttm -73.08 -45.75 55.42 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.698 -0.683 . . . . 0.0 109.799 177.657 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.3 m -58.97 -44.57 91.57 Favored 'General case' 0 CA--C 1.532 0.27 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.501 178.57 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.13 -48.63 79.28 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 116.387 -0.369 . . . . 0.0 111.16 -179.391 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.13 -43.38 98.53 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.222 0.534 . . . . 0.0 110.534 178.629 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -59.07 -41.79 88.84 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.317 -0.856 . . . . 0.0 110.965 178.749 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -77.46 -31.41 53.74 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.878 -0.601 . . . . 0.0 111.605 -177.743 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.3 -29.02 69.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.1 0.476 . . . . 0.0 111.554 -177.628 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.22 -43.39 82.14 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.071 -0.513 . . . . 0.0 110.766 178.343 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -81.23 -39.53 25.2 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.955 -178.523 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.815 ' HB1' ' HB3' ' A' ' 35' ' ' ALA . . . -93.58 60.58 3.06 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.014 -177.256 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.19 -24.86 63.2 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-N 115.884 -0.598 . . . . 0.0 111.034 179.447 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -129.96 46.59 2.63 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-O 121.272 0.558 . . . . 0.0 110.254 178.81 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.815 ' HB3' ' HB1' ' A' ' 32' ' ' ALA . . . . . . . . 0 C--O 1.247 0.959 0 CA-C-O 118.176 -0.916 . . . . 0.0 110.345 -179.535 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.641 0 N-CA-C 112.166 -0.374 . . . . 0.0 112.166 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -61.58 -46.84 88.18 Favored 'General case' 0 C--O 1.237 0.409 0 CA-C-O 120.695 0.283 . . . . 0.0 111.218 179.778 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.43 65.21 8.94 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 116.089 -0.505 . . . . 0.0 109.962 178.785 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -79.99 129.85 34.81 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 120.951 0.405 . . . . 0.0 111.118 -176.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.576 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -56.82 -49.64 92.67 Favored Pre-proline 0 CA--C 1.539 0.522 0 CA-C-N 115.566 -0.743 . . . . 0.0 112.18 179.039 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PRO . . . . . 0.576 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 50.4 Cg_exo -57.71 -29.96 87.4 Favored 'Trans proline' 0 C--N 1.359 1.131 0 C-N-CA 122.004 1.803 . . . . 0.0 112.486 177.49 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.15 -40.14 71.52 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.355 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.82 -41.06 97.94 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.495 178.659 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -63.13 -39.72 95.52 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.85 -0.614 . . . . 0.0 111.059 179.917 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -67.05 -28.4 68.18 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.985 -0.552 . . . . 0.0 111.051 -179.719 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -76.55 -23.87 53.59 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.065 -0.516 . . . . 0.0 111.062 -179.026 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.2 mmtm -63.31 -50.64 69.24 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.569 -179.805 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -68.02 -34.86 77.29 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.687 -0.688 . . . . 0.0 111.468 -179.382 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.69 -47.94 83.64 Favored 'General case' 0 C--O 1.233 0.215 0 CA-C-N 115.89 -0.596 . . . . 0.0 111.214 -178.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.62 -39.11 70.67 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.685 179.271 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -56.7 -47.44 79.92 Favored 'General case' 0 C--O 1.234 0.266 0 CA-C-N 115.777 -0.647 . . . . 0.0 111.317 -178.714 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.77 95.15 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.45 -179.195 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.484 HD12 ' HA ' ' A' ' 18' ' ' LEU . 2.9 tp -70.8 -34.57 71.89 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.462 -176.478 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.25 -45.81 90.19 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-O 121.091 0.472 . . . . 0.0 110.261 177.403 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.51 -36.89 71.21 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.167 -179.871 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.05 -45.89 86.28 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.465 -178.838 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.7 mttm -74.68 -24.9 58.86 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.075 -179.531 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.2 -37.37 80.82 Favored 'General case' 0 C--N 1.328 -0.358 0 N-CA-C 109.707 -0.479 . . . . 0.0 109.707 176.07 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 22.1 m -69.23 -46.13 68.11 Favored 'General case' 0 N--CA 1.451 -0.394 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.567 175.646 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -55.67 -42.48 75.16 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.971 -178.169 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.46 -50.32 63.73 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.083 -179.311 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -64.99 -43.05 93.84 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.389 -176.867 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.71 -39.94 86.28 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.367 -0.379 . . . . 0.0 111.092 179.498 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.65 -40.16 66.57 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.788 178.918 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.34 -40.75 96.5 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.939 -179.492 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -76.62 -10.58 59.49 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.336 179.476 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -88.28 52.33 2.42 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-O 121.061 0.458 . . . . 0.0 111.087 -178.889 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.37 -18.01 31.03 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-O 121.431 0.634 . . . . 0.0 110.157 178.163 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -107.25 17.28 23.09 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.361 -0.836 . . . . 0.0 110.297 178.77 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.012 0 CA-C-O 118.073 -0.965 . . . . 0.0 110.106 -177.924 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.456 -0.138 0 CA-C-O 120.958 0.409 . . . . 0.0 110.755 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -60.31 -33.11 71.91 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.484 177.367 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -51.26 69.32 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.335 175.777 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -66.32 -33.06 74.88 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.397 -0.365 . . . . 0.0 111.45 -178.546 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.83 -46.34 89.91 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.3 177.003 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.33 -37.31 68.92 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.427 178.105 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -59.21 -41.63 89.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.822 -0.626 . . . . 0.0 111.364 -179.533 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -56.44 -33.58 66.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.145 179.483 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -81.78 -48.41 11.65 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.924 177.404 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 115.954 -0.567 . . . . 0.0 111.84 -175.748 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.159 0 CA-C-O 121.026 0.441 . . . . 0.0 111.074 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.99 -32.26 63.33 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.368 177.631 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.33 -53.8 53.25 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.245 177.601 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.8 -32.34 73.51 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-N 115.02 -0.991 . . . . 0.0 111.41 178.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.83 -43.96 91.38 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.114 0.483 . . . . 0.0 110.357 176.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.49 -40.4 80.93 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.547 177.229 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.4 t0 -62.3 -45.5 92.97 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 115.459 -0.792 . . . . 0.0 111.037 -179.812 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.24 -40.87 98.67 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-N 116.365 -0.38 . . . . 0.0 111.23 179.609 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.8 -37.61 88.21 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.728 178.268 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.0 178.301 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.207 0 CA-C-O 121.05 0.452 . . . . 0.0 110.944 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.29 -33.71 76.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.461 177.901 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.02 -43.15 96.47 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.035 -0.53 . . . . 0.0 110.364 178.309 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -61.85 -37.85 86.04 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.898 179.794 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.19 -46.22 67.99 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.487 177.107 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.65 -30.41 71.43 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.989 -179.394 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -59.41 -45.54 91.23 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.55 177.237 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.45 -36.45 45.41 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.925 -179.597 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.81 -36.68 84.68 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.11 -0.496 . . . . 0.0 111.137 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.375 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.806 178.443 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.108 0 CA-C-O 121.097 0.475 . . . . 0.0 110.707 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.34 -24.99 64.88 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.476 177.223 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.458 ' HD3' ' HA ' ' A' ' 23' ' ' LYS . 14.1 mmtt -73.09 -42.2 63.24 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 120.929 0.395 . . . . 0.0 110.251 178.345 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -66.97 -39.1 87.11 Favored 'General case' 0 C--N 1.326 -0.413 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.518 178.026 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.17 -47.27 83.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.842 177.397 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.83 -40.13 94.21 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.902 179.543 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -63.47 -47.13 83.1 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.892 179.644 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.1 -42.93 93.57 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.756 178.78 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.37 -35.54 80.74 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.302 -0.408 . . . . 0.0 110.9 179.819 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.329 0 CA-C-O 121.068 0.461 . . . . 0.0 110.288 176.454 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.462 0.165 0 N-CA-C 111.848 0.314 . . . . 0.0 111.848 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.95 -30.02 67.58 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 120.953 0.406 . . . . 0.0 110.887 178.624 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 tptm -83.5 -45.29 13.76 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.563 177.386 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -67.97 -18.73 64.83 Favored 'General case' 0 C--O 1.235 0.308 0 CA-C-N 115.896 -0.593 . . . . 0.0 112.288 -176.771 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.49 -49.38 61.96 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.781 -179.079 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.27 -32.12 71.94 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.882 0.373 . . . . 0.0 111.463 -178.825 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.3 -49.7 13.18 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 120.965 0.412 . . . . 0.0 110.321 -179.341 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.82 -35.3 76.15 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.803 -0.635 . . . . 0.0 111.479 -178.436 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.55 -41.92 98.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.273 179.666 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.181 -178.842 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.186 0 CA-C-O 121.159 0.504 . . . . 0.0 110.862 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.513 ' HA ' ' HD2' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -78.86 -29.97 44.81 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 116.022 -0.536 . . . . 0.0 109.93 175.863 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.09 -47.23 74.91 Favored 'General case' 0 CA--C 1.513 -0.468 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.33 -179.713 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -56.73 -30.65 63.75 Favored 'General case' 0 C--N 1.321 -0.674 0 CA-C-N 115.341 -0.845 . . . . 0.0 112.349 -174.088 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.94 -49.82 73.25 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 116.278 -0.419 . . . . 0.0 111.04 177.876 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -80.84 -31.27 35.54 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.82 -178.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.4 t70 -60.11 -37.54 80.32 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.947 179.834 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -58.98 -42.68 90.54 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.798 177.474 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.32 -35.25 73.52 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.921 179.545 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.43 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.805 179.195 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.235 0.333 0 CA-C-O 121.191 0.519 . . . . 0.0 110.619 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.71 -38.35 90.68 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.449 176.593 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -57.91 -44.54 86.89 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.033 -179.364 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.47 -36.24 83.55 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-O 120.986 0.422 . . . . 0.0 111.023 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.27 -43.46 67.16 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.529 179.069 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.65 -35.36 80.57 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.893 178.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.7 t70 -64.99 -40.9 95.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.512 177.377 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.65 -40.03 84.55 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.559 177.003 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -65.82 -26.78 67.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.987 178.496 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.289 0 CA-C-O 121.036 0.446 . . . . 0.0 110.374 176.999 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.236 0.393 0 CA-C-O 120.759 0.314 . . . . 0.0 111.627 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.52 -41.79 68.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.094 -177.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.44 -48.1 80.04 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.005 -0.543 . . . . 0.0 111.464 -177.644 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -72.82 -31.05 64.54 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.311 -179.099 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -47.15 79.39 Favored 'General case' 0 C--O 1.234 0.288 0 CA-C-N 116.412 -0.358 . . . . 0.0 110.997 -179.02 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.07 -38.61 89.46 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.855 -0.611 . . . . 0.0 111.045 -179.292 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -62.24 -44.08 97.37 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.19 -177.748 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.6 -23.78 45.76 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.362 -178.535 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.16 -31.87 72.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.34 -0.391 . . . . 0.0 111.702 -176.757 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.37 0 CA-C-O 121.016 0.436 . . . . 0.0 111.297 -179.043 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.457 -0.116 0 CA-C-O 121.058 0.456 . . . . 0.0 110.579 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.4 mtmt -66.78 -31.15 71.59 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.998 178.851 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -41.08 95.29 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.647 -179.34 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -57.69 -34.64 69.64 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.787 -178.893 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -66.77 -40.39 88.2 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.959 0.409 . . . . 0.0 111.135 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.08 56.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.441 179.135 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.45 -46.14 89.61 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.373 -0.83 . . . . 0.0 110.906 178.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.55 -37.94 79.77 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.416 -179.624 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.95 -41.72 95.23 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.031 -179.068 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.372 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.675 179.52 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.462 0.151 0 N-CA-C 111.966 0.358 . . . . 0.0 111.966 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 tptp -60.62 -38.05 83.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.866 0.365 . . . . 0.0 110.869 179.018 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -43.53 57.57 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.421 -179.532 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.33 -32.05 73.5 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.91 179.578 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.42 -44.07 96.13 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.811 176.078 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.72 -39.13 90.86 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.891 179.682 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.0 t70 -68.38 -36.14 78.74 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.927 -0.578 . . . . 0.0 110.694 179.745 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.5 -28.73 68.6 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.22 -0.445 . . . . 0.0 111.164 177.631 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.97 -28.04 67.94 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.807 177.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.399 0 CA-C-O 121.257 0.551 . . . . 0.0 110.072 176.955 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.461 0.088 0 CA-C-O 120.78 0.324 . . . . 0.0 111.523 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.08 -35.27 71.15 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.0 178.307 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.3 mttp -71.34 -49.66 40.22 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.443 179.891 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.7 -43.91 97.21 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-N 115.303 -0.862 . . . . 0.0 111.315 179.364 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.22 -42.12 96.73 Favored 'General case' 0 C--O 1.233 0.22 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.189 179.438 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.62 90.65 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.082 0.468 . . . . 0.0 110.342 178.75 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.0 t70 -61.55 -44.24 97.41 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.421 -0.809 . . . . 0.0 110.963 178.906 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.31 -36.45 81.52 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.21 179.356 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -68.06 -30.92 70.25 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.06 179.313 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.41 0 CA-C-O 121.127 0.489 . . . . 0.0 110.369 178.496 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.166 0 CA-C-O 121.105 0.479 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.5 mttt -70.59 -40.17 73.4 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.53 179.409 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.1 mttm -60.02 -38.7 83.45 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.453 -178.594 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -39.93 95.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.853 0.359 . . . . 0.0 111.135 -177.85 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.12 -43.16 68.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.595 179.794 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.89 -46.09 83.21 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.067 -179.795 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -62.21 -43.52 98.63 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.062 -179.153 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.35 -48.04 83.46 Favored 'General case' 0 C--O 1.235 0.31 0 CA-C-N 115.905 -0.589 . . . . 0.0 111.132 -179.823 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.44 -44.02 95.76 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.026 -0.534 . . . . 0.0 111.015 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.563 -178.862 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.169 0 CA-C-O 120.92 0.39 . . . . 0.0 110.685 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.62 -39.69 95.01 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.121 0.486 . . . . 0.0 109.963 176.173 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.459 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -59.15 -44.65 92.1 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.672 178.424 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.96 -34.31 77.82 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.417 -0.356 . . . . 0.0 111.566 179.495 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.35 -48.43 78.0 Favored 'General case' 0 C--O 1.235 0.309 0 CA-C-O 120.989 0.423 . . . . 0.0 110.657 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.28 -35.83 80.3 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.356 177.305 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . 0.459 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.4 OUTLIER -63.99 -49.78 71.15 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.584 -0.735 . . . . 0.0 111.367 -178.288 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.42 -38.8 81.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.121 -178.775 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.38 -45.25 66.39 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.645 177.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.018 -0.537 . . . . 0.0 111.586 -178.112 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.212 0 CA-C-O 120.879 0.371 . . . . 0.0 111.427 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 18.8 mmtt -63.21 -32.38 73.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.32 177.699 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tptm -75.07 -38.55 61.28 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.299 177.566 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -63.13 -35.83 81.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.865 0.364 . . . . 0.0 111.134 179.618 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.41 -46.11 91.51 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.644 177.799 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.05 -38.27 79.03 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.366 178.501 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 t0 -55.07 -47.61 74.62 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.445 -0.798 . . . . 0.0 110.501 177.544 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.77 -40.3 84.03 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.072 178.92 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.09 -35.21 80.01 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.377 -0.374 . . . . 0.0 111.46 -178.79 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.921 178.234 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.212 0 CA-C-O 120.724 0.297 . . . . 0.0 110.892 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.0 mmtp -66.17 -32.06 73.27 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.355 178.018 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.4 tttt -65.3 -40.84 94.32 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.687 178.174 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -38.49 89.99 Favored 'General case' 0 C--O 1.234 0.25 0 CA-C-O 120.913 0.387 . . . . 0.0 110.838 177.206 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.26 -42.0 84.63 Favored 'General case' 0 C--O 1.235 0.333 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.386 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.77 -45.11 94.19 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.671 177.349 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.9 t70 -57.02 -47.56 80.6 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.792 -0.64 . . . . 0.0 111.011 179.04 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.27 -37.77 86.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.879 -0.6 . . . . 0.0 111.205 179.434 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -69.99 -41.64 74.13 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.096 179.887 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.811 179.326 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.165 0 CA-C-O 120.345 0.117 . . . . 0.0 111.236 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.09 -37.17 53.08 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.475 -0.329 . . . . 0.0 111.446 179.458 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -67.91 -47.23 69.36 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.018 0.437 . . . . 0.0 110.476 178.401 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -35.71 81.33 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.863 -0.608 . . . . 0.0 111.115 178.776 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.4 -39.68 92.47 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.31 177.06 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.37 -34.88 78.21 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.619 177.191 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.7 t0 -64.89 -49.86 68.79 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.577 178.852 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.51 -34.0 77.21 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.167 179.536 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -73.74 -31.12 63.2 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.099 178.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.398 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.833 179.626 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.199 0 CA-C-O 120.62 0.248 . . . . 0.0 111.64 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -66.17 -23.49 66.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.733 0.301 . . . . 0.0 110.842 -178.484 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.89 -50.37 50.22 Favored 'General case' 0 C--N 1.33 -0.252 0 N-CA-C 109.753 -0.462 . . . . 0.0 109.753 176.107 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.25 -35.97 76.69 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 115.511 -0.768 . . . . 0.0 111.362 178.912 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -51.41 69.64 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.364 -0.38 . . . . 0.0 110.659 177.291 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.97 -39.65 90.56 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.86 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 35.9 t70 -57.47 -45.75 84.44 Favored 'General case' 0 C--O 1.236 0.352 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.67 178.36 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -70.05 -37.83 75.65 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.744 178.823 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -62.95 -41.57 99.55 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.412 -0.358 . . . . 0.0 111.24 179.718 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.39 0 CA-C-O 120.924 0.392 . . . . 0.0 110.869 179.077 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.209 0 CA-C-O 120.558 0.218 . . . . 0.0 111.539 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -62.03 -38.16 87.63 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.776 178.643 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.29 -43.97 76.53 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.637 -178.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -65.59 -36.56 84.09 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-O 120.96 0.41 . . . . 0.0 110.748 179.119 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.91 -41.52 91.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.619 177.513 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.57 -38.88 90.81 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.069 0.461 . . . . 0.0 110.518 177.408 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -58.96 -49.48 77.72 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.363 176.463 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.07 -38.5 90.99 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.466 -0.788 . . . . 0.0 110.903 178.859 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.79 -32.68 72.01 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.148 179.119 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.172 179.448 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.677 0.275 . . . . 0.0 111.08 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mmtt -61.53 -36.29 80.14 Favored 'General case' 0 C--O 1.235 0.313 0 CA-C-O 121.121 0.486 . . . . 0.0 110.161 176.534 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 tttm -73.08 -45.75 55.42 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.698 -0.683 . . . . 0.0 109.799 177.657 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.3 m -58.97 -44.57 91.57 Favored 'General case' 0 CA--C 1.532 0.27 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.501 178.57 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.13 -48.63 79.28 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 116.387 -0.369 . . . . 0.0 111.16 -179.391 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.13 -43.38 98.53 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.222 0.534 . . . . 0.0 110.534 178.629 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -59.07 -41.79 88.84 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.317 -0.856 . . . . 0.0 110.965 178.749 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -77.46 -31.41 53.74 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.878 -0.601 . . . . 0.0 111.605 -177.743 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.3 -29.02 69.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.1 0.476 . . . . 0.0 111.554 -177.628 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.383 0 CA-C-N 116.071 -0.513 . . . . 0.0 110.766 178.343 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.233 0.184 0 CA-C-O 121.076 0.465 . . . . 0.0 111.465 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.7 mttm -74.68 -24.9 58.86 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.075 -179.531 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.2 -37.37 80.82 Favored 'General case' 0 C--N 1.328 -0.358 0 N-CA-C 109.707 -0.479 . . . . 0.0 109.707 176.07 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 22.1 m -69.23 -46.13 68.11 Favored 'General case' 0 N--CA 1.451 -0.394 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.567 175.646 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -55.67 -42.48 75.16 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.971 -178.169 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.46 -50.32 63.73 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.083 -179.311 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -64.99 -43.05 93.84 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.389 -176.867 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.71 -39.94 86.28 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.367 -0.379 . . . . 0.0 111.092 179.498 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.65 -40.16 66.57 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.788 178.918 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.939 -179.492 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.7 0 N-CA-C 111.804 -0.518 . . . . 0.0 111.804 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -60.08 -51.57 69.04 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-O 120.964 0.411 . . . . 0.0 110.764 -179.323 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 7.7 mtt -91.33 131.32 36.9 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 116.072 -0.513 . . . . 0.0 109.836 177.054 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.462 ' HB3' ' HB3' ' A' ' 7' ' ' ALA . 1.8 t-20 -83.74 116.11 22.53 Favored 'General case' 0 C--N 1.324 -0.523 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.3 179.263 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.581 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -69.61 -51.54 15.92 Favored Pre-proline 0 C--N 1.32 -0.713 0 CA-C-N 115.615 -0.721 . . . . 0.0 112.41 -175.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.581 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 47.8 Cg_exo -57.6 -46.11 29.25 Favored 'Trans proline' 0 C--N 1.353 0.806 0 C-N-CA 121.821 1.681 . . . . 0.0 112.367 178.841 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.462 ' HB3' ' HB3' ' A' ' 4' ' ' ASN . . . -64.28 -35.69 81.66 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.922 -0.581 . . . . 0.0 111.356 -178.593 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.7 mtt-85 -57.29 -45.13 84.43 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.219 -179.209 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -79.1 -32.6 44.64 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.29 -0.414 . . . . 0.0 111.453 -178.03 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -72.74 -50.48 24.35 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.31 -0.404 . . . . 0.0 111.335 -177.853 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.45 -2.01 51.95 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 116.241 -0.436 . . . . 0.0 111.613 -177.131 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.0 -42.66 76.73 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.528 -178.64 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.59 -35.71 81.87 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-O 120.966 0.412 . . . . 0.0 111.438 -179.275 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -68.65 -42.83 77.39 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-O 121.129 0.49 . . . . 0.0 110.324 177.693 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.05 -33.89 76.83 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.44 177.807 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.85 -49.14 76.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.707 -0.679 . . . . 0.0 110.595 178.656 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.92 -38.41 90.86 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.15 -179.275 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.51 -24.54 61.17 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.972 -179.855 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.99 -22.05 65.03 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.92 0.39 . . . . 0.0 110.622 178.342 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.12 -42.61 79.97 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.414 177.092 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -79.47 -38.4 34.63 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.755 179.523 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -60.31 -33.11 71.91 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.484 177.367 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -51.26 69.32 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.335 175.777 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -66.32 -33.06 74.88 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.397 -0.365 . . . . 0.0 111.45 -178.546 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.83 -46.34 89.91 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.3 177.003 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.33 -37.31 68.92 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.427 178.105 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -59.21 -41.63 89.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.822 -0.626 . . . . 0.0 111.364 -179.533 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -56.44 -33.58 66.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.145 179.483 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -81.78 -48.41 11.65 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 116.35 -0.386 . . . . 0.0 110.924 177.404 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -62.68 -47.81 82.01 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.954 -0.567 . . . . 0.0 111.84 -175.748 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -70.64 -17.88 62.86 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-O 120.948 0.404 . . . . 0.0 111.293 -177.886 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -81.98 -16.66 49.64 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-O 121.276 0.56 . . . . 0.0 110.281 177.066 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -100.3 -55.54 2.59 Favored 'General case' 0 C--N 1.324 -0.52 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.651 179.018 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -86.62 74.0 9.95 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.471 -179.299 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.245 0.846 0 CA-C-O 118.761 -0.638 . . . . 0.0 109.854 -179.984 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.667 0 N-CA-C 111.623 -0.591 . . . . 0.0 111.623 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -78.61 153.37 31.17 Favored 'General case' 0 C--N 1.325 -0.499 0 CA-C-O 120.586 0.231 . . . . 0.0 110.414 178.762 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.28 23.91 8.64 Favored 'General case' 0 C--N 1.325 -0.489 0 CA-C-O 120.95 0.405 . . . . 0.0 110.803 -179.313 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 4.7 t-20 -76.21 -50.77 13.59 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.309 0.576 . . . . 0.0 110.815 -178.41 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.605 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -62.63 -49.92 80.63 Favored Pre-proline 0 C--N 1.316 -0.852 0 CA-C-N 115.305 -0.861 . . . . 0.0 111.427 178.206 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.605 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 74.5 Cg_exo -53.44 -31.12 56.57 Favored 'Trans proline' 0 C--N 1.358 1.066 0 C-N-CA 122.302 2.002 . . . . 0.0 112.847 175.161 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -76.02 -36.23 59.21 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-O 121.029 0.442 . . . . 0.0 110.658 178.651 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.59 -14.77 60.82 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.844 -0.616 . . . . 0.0 111.203 -178.292 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -57.69 -29.94 65.07 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.326 -0.397 . . . . 0.0 111.522 -179.857 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.77 -42.02 91.35 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.035 0.445 . . . . 0.0 110.986 178.364 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -77.36 -22.77 51.26 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.612 -179.244 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.415 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 0.1 OUTLIER -57.01 -40.26 76.31 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.545 177.636 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.17 -40.37 89.74 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.08 -0.509 . . . . 0.0 111.529 178.892 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -71.18 -39.56 71.78 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.364 -0.38 . . . . 0.0 110.764 -177.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -77.48 -27.03 51.81 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.152 -179.652 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.415 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 3.9 t0 -60.96 -42.01 97.47 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.347 -0.388 . . . . 0.0 110.617 179.325 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.59 -36.73 83.65 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-O 121.233 0.54 . . . . 0.0 110.52 177.657 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.5 tp -69.17 -41.95 76.52 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.275 178.225 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -66.37 -38.63 87.99 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.751 178.279 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.401 ' O ' ' HB2' ' A' ' 23' ' ' LYS . . . -60.0 -42.23 93.8 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.608 177.172 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.98 -32.8 74.23 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.074 178.031 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.99 -32.26 63.33 Favored 'General case' 0 C--N 1.326 -0.453 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.368 177.631 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.401 ' HB2' ' O ' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -60.33 -53.8 53.25 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.245 177.601 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -62.8 -32.34 73.51 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-N 115.02 -0.991 . . . . 0.0 111.41 178.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.83 -43.96 91.38 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.114 0.483 . . . . 0.0 110.357 176.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -68.49 -40.4 80.93 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.547 177.229 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.4 t0 -62.3 -45.5 92.97 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 115.459 -0.792 . . . . 0.0 111.037 -179.812 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -63.24 -40.87 98.67 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-N 116.365 -0.38 . . . . 0.0 111.23 179.609 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.8 -37.61 88.21 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.728 178.268 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.31 -37.08 66.3 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.0 178.301 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.77 -39.45 93.64 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.084 0.469 . . . . 0.0 110.421 177.121 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -94.13 46.49 1.17 Allowed 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 116.064 -0.517 . . . . 0.0 110.126 176.765 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.56 -39.34 90.76 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.862 -179.934 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -128.85 41.85 3.41 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-O 121.276 0.56 . . . . 0.0 110.185 179.37 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.252 1.191 0 CA-C-O 118.213 -0.899 . . . . 0.0 109.738 -179.871 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.646 0 N-CA-C 112.283 -0.327 . . . . 0.0 112.283 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -63.28 166.57 6.12 Favored 'General case' 0 C--O 1.236 0.355 0 CA-C-O 121.05 0.452 . . . . 0.0 111.943 -177.216 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 8.0 mtm -76.85 55.82 1.13 Allowed 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.754 -0.657 . . . . 0.0 111.689 -178.901 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 8.6 t-20 -116.91 160.96 20.09 Favored 'General case' 0 C--N 1.323 -0.545 0 N-CA-C 108.748 -0.834 . . . . 0.0 108.748 173.9 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.799 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -61.46 -60.61 9.91 Favored Pre-proline 0 CA--C 1.538 0.51 0 N-CA-C 111.751 0.278 . . . . 0.0 111.751 -176.175 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.799 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 11.6 Cg_exo -72.75 -11.28 25.81 Favored 'Trans proline' 0 C--N 1.355 0.902 0 C-N-CA 122.121 1.881 . . . . 0.0 112.375 -179.478 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -88.5 -15.6 34.87 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.135 -178.411 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.436 ' HA ' ' HB3' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.74 1.08 57.47 Favored 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.584 178.146 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.497 ' O ' ' HD3' ' A' ' 12' ' ' LYS . . . -64.94 -57.83 7.74 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.235 -178.067 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -88.09 -3.9 58.83 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-O 121.139 0.495 . . . . 0.0 111.015 -179.442 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.436 ' HB3' ' HA ' ' A' ' 8' ' ' ARG . . . -92.92 -20.16 20.92 Favored 'General case' 0 C--N 1.325 -0.5 0 CA-C-N 115.996 -0.547 . . . . 0.0 111.458 -178.875 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.497 ' HD3' ' O ' ' A' ' 9' ' ' ALA . 0.0 OUTLIER -60.3 -31.45 70.28 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 116.321 -0.4 . . . . 0.0 111.339 -176.906 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -59.03 -49.43 77.94 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-O 120.779 0.323 . . . . 0.0 111.044 179.876 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -72.23 -38.53 68.92 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 116.016 -0.538 . . . . 0.0 110.923 179.864 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -63.75 -44.33 93.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.202 -179.245 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.0 t70 -67.83 -41.55 82.85 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 116.02 -0.536 . . . . 0.0 111.283 -179.453 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -60.54 -38.89 85.93 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 121.024 0.44 . . . . 0.0 110.339 177.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.1 tp -66.54 -39.85 88.77 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.615 177.319 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.59 -31.77 72.06 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.972 179.83 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.38 -44.53 82.83 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 121.051 0.453 . . . . 0.0 110.371 177.016 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -71.64 -28.33 63.69 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.944 178.856 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.29 -33.71 76.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.461 177.901 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.02 -43.15 96.47 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.035 -0.53 . . . . 0.0 110.364 178.309 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -61.85 -37.85 86.04 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.898 179.794 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.19 -46.22 67.99 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.487 177.107 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.65 -30.41 71.43 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.989 -179.394 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -59.41 -45.54 91.23 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.55 177.237 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.45 -36.45 45.41 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.925 -179.597 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.81 -36.68 84.68 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.11 -0.496 . . . . 0.0 111.137 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -72.68 -40.42 66.26 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.806 178.443 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -58.03 -56.29 23.96 Favored 'General case' 0 C--O 1.233 0.232 0 CA-C-O 121.133 0.492 . . . . 0.0 110.73 179.417 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.54 60.54 1.0 Allowed 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.214 177.386 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -68.34 -63.08 1.13 Allowed 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.991 -0.55 . . . . 0.0 111.007 -178.161 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -89.19 59.38 4.89 Favored 'General case' 0 C--N 1.323 -0.578 0 CA-C-O 121.046 0.45 . . . . 0.0 110.41 179.22 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.925 0 CA-C-O 118.527 -0.749 . . . . 0.0 110.601 -177.854 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.5 0 N-CA-C 111.868 -0.493 . . . . 0.0 111.868 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -90.84 136.57 32.98 Favored 'General case' 0 C--N 1.32 -0.695 0 N-CA-C 110.071 -0.344 . . . . 0.0 110.071 178.691 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 73.78 105.85 0.07 Allowed 'General case' 0 N--CA 1.466 0.335 0 O-C-N 123.993 0.808 . . . . 0.0 111.431 178.554 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.486 ' OD1' ' HD2' ' A' ' 6' ' ' PRO . 0.9 OUTLIER -60.93 150.4 33.36 Favored 'General case' 0 C--O 1.235 0.298 0 CA-C-N 116.009 -0.542 . . . . 0.0 110.588 177.299 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.661 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -54.71 -53.18 63.39 Favored Pre-proline 0 CA--C 1.54 0.574 0 N-CA-C 112.317 0.488 . . . . 0.0 112.317 -179.202 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.661 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 52.3 Cg_exo -55.97 -30.86 79.76 Favored 'Trans proline' 0 C--N 1.358 1.041 0 C-N-CA 122.41 2.073 . . . . 0.0 112.677 177.55 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -65.71 -40.73 92.55 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-O 121.038 0.447 . . . . 0.0 110.408 179.189 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 26.9 mtt180 -73.37 -32.34 64.44 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 121.226 0.536 . . . . 0.0 110.179 177.424 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -65.7 -40.91 92.79 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 115.639 -0.71 . . . . 0.0 110.83 178.235 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -71.13 -16.4 62.55 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-N 116.03 -0.532 . . . . 0.0 111.507 -179.687 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.77 -23.28 29.28 Favored 'General case' 0 C--N 1.325 -0.494 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.641 179.007 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -32.61 72.34 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.978 -0.555 . . . . 0.0 111.651 -176.751 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -61.11 -29.86 70.02 Favored 'General case' 0 C--N 1.327 -0.39 0 N-CA-C 111.928 0.344 . . . . 0.0 111.928 -176.65 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -72.08 -41.58 67.16 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 120.997 0.427 . . . . 0.0 110.654 178.266 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.81 -36.77 62.45 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.88 -178.912 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -59.6 -50.48 73.73 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.728 179.235 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.99 -38.43 88.57 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.721 179.124 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 13.3 tp -61.94 -40.49 95.7 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.798 -0.637 . . . . 0.0 111.244 179.763 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -62.8 -38.13 89.47 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.945 179.871 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -72.19 -38.31 69.08 Favored 'General case' 0 C--N 1.324 -0.509 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.743 179.204 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -67.64 -29.69 69.06 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.707 179.182 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.34 -24.99 64.88 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.476 177.223 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.458 ' HD3' ' HA ' ' A' ' 23' ' ' LYS . 14.1 mmtt -73.09 -42.2 63.24 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 120.929 0.395 . . . . 0.0 110.251 178.345 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -66.97 -39.1 87.11 Favored 'General case' 0 C--N 1.326 -0.413 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.518 178.026 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.17 -47.27 83.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.842 177.397 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.83 -40.13 94.21 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.902 179.543 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 8.3 t70 -63.47 -47.13 83.1 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.892 179.644 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.1 -42.93 93.57 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.756 178.78 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.37 -35.54 80.74 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.302 -0.408 . . . . 0.0 110.9 179.819 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -62.43 -42.48 99.48 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-O 121.068 0.461 . . . . 0.0 110.288 176.454 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.85 -38.55 79.85 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.966 -0.561 . . . . 0.0 110.838 178.19 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -63.62 -42.48 98.2 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.124 179.137 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -75.33 -1.37 23.35 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.268 -0.423 . . . . 0.0 111.334 179.824 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -110.83 1.72 17.87 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.269 176.57 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.873 0 CA-C-O 118.393 -0.813 . . . . 0.0 110.347 -177.917 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.566 0 N-CA-C 111.811 -0.516 . . . . 0.0 111.811 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.5 m 59.09 -152.24 0.41 Allowed 'General case' 0 C--O 1.233 0.218 0 C-N-CA 122.776 0.431 . . . . 0.0 111.228 179.329 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.425 ' C ' ' HD2' ' A' ' 6' ' ' PRO . 0.2 OUTLIER -106.69 47.43 0.88 Allowed 'General case' 0 C--N 1.327 -0.388 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 179.767 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 28.3 t-20 -63.25 -41.99 99.14 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.63 -175.491 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.689 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -68.85 -53.18 15.61 Favored Pre-proline 0 C--N 1.318 -0.793 0 CA-C-N 115.957 -0.565 . . . . 0.0 111.502 -179.319 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.689 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 52.7 Cg_exo -57.89 -29.8 87.53 Favored 'Trans proline' 0 C--N 1.356 0.97 0 C-N-CA 122.18 1.92 . . . . 0.0 112.557 177.126 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.27 -30.81 69.0 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.355 -0.384 . . . . 0.0 111.007 179.253 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 4.0 tpp85 -78.65 -32.2 47.14 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-O 121.159 0.504 . . . . 0.0 110.439 179.53 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -88.36 -1.95 58.32 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.7 -0.682 . . . . 0.0 110.813 179.495 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.85 -16.62 12.32 Favored 'General case' 0 N--CA 1.463 0.193 0 N-CA-C 112.889 0.7 . . . . 0.0 112.889 -173.762 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -54.73 -41.3 70.21 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-O 120.974 0.416 . . . . 0.0 110.841 176.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.59 -45.31 16.03 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.828 176.671 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -61.49 -33.59 74.04 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 115.987 -0.551 . . . . 0.0 112.271 -175.712 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.67 -44.01 97.76 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 120.642 0.258 . . . . 0.0 110.823 178.787 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.25 -40.88 70.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.802 -179.27 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.69 -46.8 80.85 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.826 -179.685 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.94 -34.75 78.66 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.991 -0.55 . . . . 0.0 111.355 -179.037 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -65.5 -35.42 80.84 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.96 0.41 . . . . 0.0 110.726 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -72.34 -42.84 64.9 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.354 178.323 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.9 -41.47 95.56 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.966 178.688 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.75 -28.36 65.82 Favored 'General case' 0 C--N 1.332 -0.182 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.848 -179.035 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.95 -30.02 67.58 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 120.953 0.406 . . . . 0.0 110.887 178.624 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.2 tptm -83.5 -45.29 13.76 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.563 177.386 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -67.97 -18.73 64.83 Favored 'General case' 0 C--O 1.235 0.308 0 CA-C-N 115.896 -0.593 . . . . 0.0 112.288 -176.771 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -51.49 -49.38 61.96 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.781 -179.079 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -61.27 -32.12 71.94 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.882 0.373 . . . . 0.0 111.463 -178.825 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.3 -49.7 13.18 Favored 'General case' 0 C--N 1.326 -0.431 0 CA-C-O 120.965 0.412 . . . . 0.0 110.321 -179.341 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.82 -35.3 76.15 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 115.803 -0.635 . . . . 0.0 111.479 -178.436 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.55 -41.92 98.07 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.273 179.666 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.53 -28.37 51.98 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.181 -178.842 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -76.51 -8.7 57.73 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.064 -0.517 . . . . 0.0 111.58 -177.677 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -74.06 -6.11 45.6 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.396 -0.365 . . . . 0.0 111.539 -178.707 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -94.99 14.12 22.81 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 121.014 0.435 . . . . 0.0 111.007 -179.601 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -122.24 47.87 1.84 Allowed 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 121.272 0.558 . . . . 0.0 110.61 179.872 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.249 1.058 0 CA-C-O 118.612 -0.708 . . . . 0.0 110.648 -178.607 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.996 0 N-CA-C 112.084 -0.406 . . . . 0.0 112.084 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -73.64 115.73 13.39 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-O 120.821 0.344 . . . . 0.0 110.557 179.61 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -81.42 53.74 2.15 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.226 0.536 . . . . 0.0 111.292 -178.726 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 16.9 t-20 -111.74 130.45 55.78 Favored 'General case' 0 C--N 1.322 -0.598 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 177.212 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.666 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -98.95 -56.9 0.17 Allowed Pre-proline 0 C--N 1.318 -0.798 0 N-CA-C 112.575 0.583 . . . . 0.0 112.575 -174.659 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.666 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 37.8 Cg_exo -60.69 -39.69 61.49 Favored 'Trans proline' 0 C--N 1.354 0.858 0 C-N-CA 122.11 1.874 . . . . 0.0 112.539 -176.625 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -60.62 -46.3 90.81 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 115.87 -0.605 . . . . 0.0 111.333 -178.55 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.573 ' O ' ' HB2' ' A' ' 12' ' ' LYS . 0.0 OUTLIER -76.69 -35.49 57.85 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.972 -177.2 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.2 -30.69 70.69 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.434 -0.348 . . . . 0.0 111.055 -178.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.92 -52.5 64.95 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.189 -179.7 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -87.9 -5.24 58.67 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.455 -0.339 . . . . 0.0 111.439 -178.228 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.573 ' HB2' ' O ' ' A' ' 8' ' ' ARG . 0.3 OUTLIER -82.39 -9.87 59.28 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.443 -0.344 . . . . 0.0 111.744 179.603 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -49.7 -46.41 50.02 Favored 'General case' 0 CA--C 1.534 0.347 0 N-CA-C 113.256 0.836 . . . . 0.0 113.256 -170.608 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.04 -45.56 94.27 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.881 0.372 . . . . 0.0 111.151 -179.473 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.41 -33.46 69.47 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-O 121.051 0.453 . . . . 0.0 110.519 179.5 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -66.79 -37.4 84.5 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 115.715 -0.675 . . . . 0.0 110.451 178.835 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.47 -38.83 91.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.039 -0.528 . . . . 0.0 110.65 177.514 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -67.32 -39.61 85.9 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 120.994 0.426 . . . . 0.0 110.184 176.217 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -62.16 -40.77 97.09 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.392 178.051 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.85 -35.6 80.41 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.997 -0.547 . . . . 0.0 110.828 177.237 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -68.43 -29.79 68.53 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-O 121.159 0.504 . . . . 0.0 110.862 177.676 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.513 ' HA ' ' HD2' ' A' ' 22' ' ' LYS . 0.1 OUTLIER -78.86 -29.97 44.81 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 116.022 -0.536 . . . . 0.0 109.93 175.863 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.09 -47.23 74.91 Favored 'General case' 0 CA--C 1.513 -0.468 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.33 -179.713 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -56.73 -30.65 63.75 Favored 'General case' 0 C--N 1.321 -0.674 0 CA-C-N 115.341 -0.845 . . . . 0.0 112.349 -174.088 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.94 -49.82 73.25 Favored 'General case' 0 C--N 1.325 -0.477 0 CA-C-N 116.278 -0.419 . . . . 0.0 111.04 177.876 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -80.84 -31.27 35.54 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.82 -178.944 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 26.4 t70 -60.11 -37.54 80.32 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.947 179.834 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -58.98 -42.68 90.54 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.798 177.474 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.32 -35.25 73.52 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.921 179.545 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -66.2 -34.96 79.2 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.805 179.195 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -70.77 -8.6 53.54 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.123 -0.489 . . . . 0.0 111.484 -178.402 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -84.48 -6.46 59.38 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-O 120.785 0.326 . . . . 0.0 111.153 179.429 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.09 -32.28 68.87 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.395 -0.366 . . . . 0.0 111.28 -178.515 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -98.17 10.43 40.56 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.201 0.524 . . . . 0.0 110.987 -179.418 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.995 0 CA-C-O 118.353 -0.832 . . . . 0.0 110.262 -179.317 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.751 0 N-CA-C 112.009 -0.437 . . . . 0.0 112.009 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -94.17 49.6 1.32 Allowed 'General case' 0 C--N 1.326 -0.446 0 CA-C-O 121.237 0.542 . . . . 0.0 110.512 -179.849 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 5.4 mtt -146.49 123.15 11.17 Favored 'General case' 0 C--N 1.324 -0.508 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.074 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -80.68 120.2 24.29 Favored 'General case' 0 C--N 1.322 -0.591 0 N-CA-C 109.781 -0.452 . . . . 0.0 109.781 179.17 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.552 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -55.83 -50.34 87.71 Favored Pre-proline 0 CA--C 1.536 0.413 0 N-CA-C 112.849 0.685 . . . . 0.0 112.849 -176.527 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.552 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 44.0 Cg_exo -58.27 -41.0 71.0 Favored 'Trans proline' 0 C--N 1.357 0.974 0 C-N-CA 121.986 1.791 . . . . 0.0 112.159 178.119 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.02 -43.01 79.78 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.874 -179.33 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 5.6 mmm180 -65.22 -40.97 94.83 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.699 179.198 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -66.81 -36.81 83.22 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.412 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.12 -16.73 60.52 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 121.122 0.487 . . . . 0.0 111.002 179.071 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -92.19 -19.36 22.31 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.993 -0.549 . . . . 0.0 110.763 178.658 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -39.21 85.57 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.955 -178.72 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -44.71 96.24 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.968 178.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -68.87 -44.83 72.51 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.959 -179.613 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.21 -37.74 86.52 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.966 -0.561 . . . . 0.0 111.121 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.49 -51.42 69.54 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.634 179.014 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.1 -38.67 91.46 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.993 -179.862 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 8.7 tp -62.21 -47.55 83.96 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.896 179.372 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.22 -31.62 72.11 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.973 -179.747 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -63.85 -48.11 78.05 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.465 -0.334 . . . . 0.0 110.729 177.831 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -69.5 -31.16 69.24 Favored 'General case' 0 C--O 1.235 0.333 0 CA-C-O 121.191 0.519 . . . . 0.0 110.619 178.272 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.71 -38.35 90.68 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.449 176.593 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -57.91 -44.54 86.89 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.033 -179.364 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.47 -36.24 83.55 Favored 'General case' 0 C--O 1.234 0.257 0 CA-C-O 120.986 0.422 . . . . 0.0 111.023 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.27 -43.46 67.16 Favored 'General case' 0 C--N 1.325 -0.471 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.529 179.069 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.65 -35.36 80.57 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.893 178.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.7 t70 -64.99 -40.9 95.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.512 177.377 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.65 -40.03 84.55 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.559 177.003 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -65.82 -26.78 67.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.987 178.496 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -68.29 -37.46 80.68 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 121.036 0.446 . . . . 0.0 110.374 176.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -75.35 -51.94 11.97 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.452 177.686 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -87.08 49.17 1.77 Allowed 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.673 179.413 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -80.95 12.08 3.56 Favored 'General case' 0 C--N 1.324 -0.501 0 CA-C-N 115.682 -0.69 . . . . 0.0 111.393 -177.892 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -127.26 51.49 1.89 Allowed 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.819 -0.628 . . . . 0.0 109.903 179.666 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.887 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.148 -178.416 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.759 0 N-CA-C 112.069 -0.413 . . . . 0.0 112.069 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -91.59 83.7 5.39 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-O 120.89 0.376 . . . . 0.0 110.74 179.522 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.5 mpp? -96.04 130.48 43.04 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.279 -178.521 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -81.76 77.51 8.59 Favored 'General case' 0 C--N 1.326 -0.447 0 CA-C-O 121.649 0.738 . . . . 0.0 111.147 -179.83 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.575 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -103.77 -50.74 0.13 Allowed Pre-proline 0 C--N 1.307 -1.26 0 CA-C-N 114.895 -1.048 . . . . 0.0 111.235 178.442 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.575 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 29.4 Cg_exo -63.01 -13.69 36.82 Favored 'Trans proline' 0 C--N 1.361 1.217 0 C-N-CA 122.318 2.012 . . . . 0.0 112.554 -179.518 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.08 -25.71 67.15 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.744 177.887 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.6 mmt-85 -63.9 -40.17 95.88 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.296 179.579 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -67.46 -33.75 75.76 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.965 -0.561 . . . . 0.0 111.248 179.194 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -66.72 -35.98 81.4 Favored 'General case' 0 C--O 1.234 0.273 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.12 -178.35 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -68.56 -32.99 73.31 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.414 178.203 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.35 -44.23 83.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.997 -0.547 . . . . 0.0 111.205 -179.287 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -62.43 -43.41 98.89 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.968 0.413 . . . . 0.0 111.28 -179.754 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -61.83 -46.28 90.17 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.858 -0.61 . . . . 0.0 111.081 -179.189 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -62.9 -42.09 99.66 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.977 -0.556 . . . . 0.0 111.16 -178.861 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -43.76 81.64 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.367 -0.379 . . . . 0.0 111.009 -178.266 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.11 -42.23 99.53 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.975 179.264 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.2 tp -62.55 -39.24 92.99 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.219 -179.634 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.86 -44.87 91.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.986 -179.721 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.24 -44.82 86.95 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.182 -178.521 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.38 -47.23 82.22 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.954 -0.566 . . . . 0.0 111.627 -179.171 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.52 -41.79 68.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.094 -177.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.44 -48.1 80.04 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.005 -0.543 . . . . 0.0 111.464 -177.644 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -72.82 -31.05 64.54 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.311 -179.099 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -47.15 79.39 Favored 'General case' 0 C--O 1.234 0.288 0 CA-C-N 116.412 -0.358 . . . . 0.0 110.997 -179.02 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.07 -38.61 89.46 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.855 -0.611 . . . . 0.0 111.045 -179.292 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -62.24 -44.08 97.37 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.113 -0.494 . . . . 0.0 111.19 -177.748 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -78.6 -23.78 45.76 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.362 -178.535 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.16 -31.87 72.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.34 -0.391 . . . . 0.0 111.702 -176.757 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.54 -32.24 73.64 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 121.016 0.436 . . . . 0.0 111.297 -179.043 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -74.52 -19.79 60.22 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.984 -179.061 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.572 ' HA ' ' HB3' ' A' ' 35' ' ' ALA . . . -87.92 1.08 54.96 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.395 -177.878 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.67 -33.26 75.26 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-O 121.042 0.448 . . . . 0.0 110.731 179.077 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -119.25 33.46 5.63 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-O 121.569 0.699 . . . . 0.0 110.19 178.239 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.572 ' HB3' ' HA ' ' A' ' 32' ' ' ALA . . . . . . . . 0 C--O 1.245 0.83 0 CA-C-N 115.42 -0.809 . . . . 0.0 109.733 -179.181 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.483 1.785 0 N-CA-C 111.824 -0.51 . . . . 0.0 111.824 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 63.1 m -102.88 58.78 0.77 Allowed 'General case' 0 C--N 1.324 -0.53 0 CA-C-O 120.926 0.393 . . . . 0.0 110.594 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 5.3 tpt -95.03 4.42 53.78 Favored 'General case' 0 C--N 1.324 -0.536 0 CA-C-O 121.336 0.589 . . . . 0.0 109.743 175.922 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 10.1 t30 -93.44 127.52 39.11 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.406 178.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.517 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -58.71 -52.46 74.54 Favored Pre-proline 0 CA--C 1.538 0.489 0 N-CA-C 112.848 0.684 . . . . 0.0 112.848 -177.942 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.517 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 10.4 Cg_endo -53.78 -34.51 75.26 Favored 'Trans proline' 0 C--N 1.361 1.236 0 C-N-CA 122.591 2.194 . . . . 0.0 113.124 -177.821 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.89 -35.78 69.85 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.275 -0.421 . . . . 0.0 111.168 -179.146 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 32.8 mtt180 -70.95 -27.89 64.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.424 -176.695 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -92.58 -14.64 27.97 Favored 'General case' 0 C--N 1.323 -0.548 0 CA-C-N 116.271 -0.422 . . . . 0.0 112.103 -179.527 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -49.02 -48.71 43.43 Favored 'General case' 0 N--CA 1.47 0.568 0 N-CA-C 113.692 0.997 . . . . 0.0 113.692 -169.818 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.7 -17.63 55.61 Favored 'General case' 0 C--O 1.236 0.37 0 CA-C-O 120.813 0.339 . . . . 0.0 111.207 -175.044 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.8 mmtt -80.39 -51.73 8.5 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.643 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -66.07 -21.47 66.37 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.008 179.839 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -64.08 -37.8 88.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.167 0.508 . . . . 0.0 110.198 174.555 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.429 ' O ' ' HB3' ' A' ' 18' ' ' LEU . . . -75.14 -36.32 61.6 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.885 -0.598 . . . . 0.0 109.903 177.263 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 18.0 t70 -62.31 -31.7 72.35 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.697 177.44 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.17 -26.33 68.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.669 -0.696 . . . . 0.0 111.219 179.75 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.429 ' HB3' ' O ' ' A' ' 15' ' ' ALA . 0.1 OUTLIER -64.62 -36.66 84.97 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.985 0.421 . . . . 0.0 109.897 178.716 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -68.98 -34.28 75.05 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.043 -0.526 . . . . 0.0 110.387 177.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.69 -32.83 70.2 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.649 177.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.47 -35.88 81.89 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.579 177.701 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.4 mtmt -66.78 -31.15 71.59 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.998 178.851 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.1 -41.08 95.29 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.647 -179.34 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -57.69 -34.64 69.64 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.787 -178.893 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -66.77 -40.39 88.2 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.959 0.409 . . . . 0.0 111.135 -179.905 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.08 56.67 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.441 179.135 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.45 -46.14 89.61 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.373 -0.83 . . . . 0.0 110.906 178.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.55 -37.94 79.77 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.416 -179.624 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.95 -41.72 95.23 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.031 -179.068 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -72.54 -38.96 67.85 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.675 179.52 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -61.12 -34.72 75.42 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.038 -0.528 . . . . 0.0 111.051 179.134 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -63.13 -29.68 70.99 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.826 178.383 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.35 13.1 34.36 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.879 179.731 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -115.32 22.06 13.58 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-O 121.308 0.575 . . . . 0.0 110.263 178.864 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.966 0 CA-C-N 115.736 -0.666 . . . . 0.0 110.008 -179.36 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.55 0 N-CA-C 112.527 -0.229 . . . . 0.0 112.527 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -73.73 -3.77 30.44 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 112.374 0.509 . . . . 0.0 112.374 -174.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.9 ptp -125.05 113.85 18.31 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-O 121.086 0.47 . . . . 0.0 110.028 175.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.96 119.93 36.84 Favored 'General case' 0 C--N 1.322 -0.592 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.953 -176.116 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.584 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -73.79 -49.64 6.03 Favored Pre-proline 0 C--N 1.321 -0.661 0 CA-C-N 116.345 -0.388 . . . . 0.0 111.627 179.09 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.584 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 51.7 Cg_exo -55.8 -23.85 43.91 Favored 'Trans proline' 0 C--N 1.361 1.197 0 C-N-CA 122.251 1.968 . . . . 0.0 112.854 177.631 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -63.88 -38.43 91.05 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.339 -0.392 . . . . 0.0 110.693 178.374 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 10.7 tpp85 -67.46 -42.51 82.9 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.154 -0.475 . . . . 0.0 109.994 178.022 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -63.37 -25.72 68.42 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.581 -0.736 . . . . 0.0 111.378 -179.011 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -87.71 -57.54 2.9 Favored 'General case' 0 C--N 1.323 -0.569 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.888 178.097 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -62.14 -47.29 85.21 Favored 'General case' 0 C--O 1.235 0.293 0 N-CA-C 112.605 0.594 . . . . 0.0 112.605 -173.133 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.7 -48.94 77.09 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-O 120.802 0.334 . . . . 0.0 110.86 -176.27 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -69.36 -27.63 65.5 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.774 -178.048 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -67.89 -49.54 61.41 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.018 0.437 . . . . 0.0 110.454 176.595 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.06 -37.36 87.32 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 116.027 -0.533 . . . . 0.0 110.283 177.431 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -58.13 -46.67 85.23 Favored 'General case' 0 C--O 1.234 0.28 0 CA-C-N 115.41 -0.814 . . . . 0.0 110.381 176.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.52 -45.74 85.93 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.546 -0.752 . . . . 0.0 110.977 -179.658 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.14 -44.04 87.63 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.127 -178.43 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -66.51 -41.62 88.55 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.273 -178.073 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -73.47 -47.43 41.45 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.143 -0.481 . . . . 0.0 111.337 -178.587 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -59.91 -28.71 67.81 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.088 -0.505 . . . . 0.0 111.966 -176.283 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.4 tptp -60.62 -38.05 83.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.866 0.365 . . . . 0.0 110.869 179.018 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.03 -43.53 57.57 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.421 -179.532 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.33 -32.05 73.5 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.91 179.578 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.42 -44.07 96.13 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.303 -0.408 . . . . 0.0 110.811 176.078 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.72 -39.13 90.86 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.891 179.682 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 19.0 t70 -68.38 -36.14 78.74 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.927 -0.578 . . . . 0.0 110.694 179.745 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.5 -28.73 68.6 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.22 -0.445 . . . . 0.0 111.164 177.631 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -66.97 -28.04 67.94 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.807 177.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -77.5 -33.31 54.45 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-O 121.257 0.551 . . . . 0.0 110.072 176.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -67.04 -52.95 35.94 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.138 176.312 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -84.9 40.26 0.8 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.003 -0.544 . . . . 0.0 111.19 179.683 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.9 -25.88 59.24 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 121.463 0.649 . . . . 0.0 109.671 176.067 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -161.0 151.44 17.96 Favored 'General case' 0 C--N 1.32 -0.716 0 CA-C-N 114.881 -1.054 . . . . 0.0 108.96 177.06 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.967 0 CA-C-O 119.13 -0.462 . . . . 0.0 110.068 178.003 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.708 0 N-CA-C 111.529 -0.628 . . . . 0.0 111.529 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -81.05 90.11 5.98 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-O 120.622 0.248 . . . . 0.0 111.113 -178.081 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 56.22 46.85 20.52 Favored 'General case' 0 N--CA 1.466 0.337 0 CA-C-N 115.863 -0.608 . . . . 0.0 111.905 176.795 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -101.06 -24.89 14.22 Favored 'General case' 0 C--N 1.322 -0.6 0 CA-C-O 121.016 0.436 . . . . 0.0 110.463 179.433 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.684 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -55.83 -57.61 20.7 Favored Pre-proline 0 C--N 1.324 -0.536 0 CA-C-N 115.3 -0.864 . . . . 0.0 112.511 -177.675 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.684 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 38.0 Cg_exo -57.3 -37.86 96.49 Favored 'Trans proline' 0 C--N 1.361 1.187 0 C-N-CA 121.953 1.768 . . . . 0.0 112.548 -178.124 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -63.58 -50.37 69.72 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 115.712 -0.676 . . . . 0.0 110.945 -179.68 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -76.98 -18.95 57.88 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.17 -177.55 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -70.59 -49.74 44.52 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 116.318 -0.401 . . . . 0.0 111.019 179.124 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -69.56 -23.48 63.57 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-O 121.245 0.545 . . . . 0.0 110.891 179.932 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -91.21 -2.17 57.54 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.803 -0.635 . . . . 0.0 111.114 179.721 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.33 -52.92 61.92 Favored 'General case' 0 CA--C 1.519 -0.219 0 CA-C-N 116.399 -0.364 . . . . 0.0 111.222 -176.868 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -57.68 -40.48 79.51 Favored 'General case' 0 C--N 1.328 -0.335 0 O-C-N 123.313 0.383 . . . . 0.0 111.739 -177.869 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -67.02 -49.9 63.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 120.849 0.357 . . . . 0.0 110.94 179.917 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.37 -39.94 89.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.984 -0.553 . . . . 0.0 111.301 -178.463 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 10.9 t0 -63.32 -50.06 71.5 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.178 -0.464 . . . . 0.0 111.036 -178.589 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.65 -39.29 90.81 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.674 179.133 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.482 ' HG ' ' HE2' ' A' ' 22' ' ' LYS . 14.2 tp -66.16 -45.34 81.29 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.957 179.523 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.76 -36.2 76.16 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.877 179.28 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -74.36 -45.65 45.67 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.597 178.017 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.02 -30.43 69.15 Favored 'General case' 0 C--N 1.333 -0.112 0 CA-C-N 115.963 -0.562 . . . . 0.0 111.523 -178.604 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.482 ' HE2' ' HG ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -58.08 -35.27 71.15 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.0 178.307 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 5.3 mttp -71.34 -49.66 40.22 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.443 179.891 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.7 -43.91 97.21 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-N 115.303 -0.862 . . . . 0.0 111.315 179.364 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.22 -42.12 96.73 Favored 'General case' 0 C--O 1.233 0.22 0 CA-C-N 116.259 -0.428 . . . . 0.0 111.189 179.438 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.62 90.65 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-O 121.082 0.468 . . . . 0.0 110.342 178.75 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 14.0 t70 -61.55 -44.24 97.41 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 115.421 -0.809 . . . . 0.0 110.963 178.906 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.31 -36.45 81.52 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.21 179.356 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -68.06 -30.92 70.25 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.13 -0.486 . . . . 0.0 111.06 179.313 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.84 -38.87 64.38 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-O 121.127 0.489 . . . . 0.0 110.369 178.496 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -66.92 -48.89 67.25 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.566 178.637 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -100.37 50.13 0.9 Allowed 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.973 -179.636 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.44 -52.59 7.85 Favored 'General case' 0 C--N 1.322 -0.609 0 CA-C-O 121.218 0.532 . . . . 0.0 109.757 176.916 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -127.92 25.15 5.97 Favored 'General case' 0 C--N 1.324 -0.51 0 CA-C-N 115.378 -0.828 . . . . 0.0 109.729 176.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.019 0 CA-C-N 115.437 -0.801 . . . . 0.0 110.082 -177.975 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.479 1.551 0 N-CA-C 111.861 -0.496 . . . . 0.0 111.861 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.4 m -83.56 -19.7 35.14 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-O 121.018 0.437 . . . . 0.0 110.669 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -82.09 173.21 12.37 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 116.114 -0.494 . . . . 0.0 109.733 174.735 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.471 ' OD1' ' HD2' ' A' ' 6' ' ' PRO . 7.0 t-20 -106.09 129.28 54.21 Favored 'General case' 0 C--N 1.317 -0.825 0 CA-C-O 120.738 0.304 . . . . 0.0 110.746 -178.344 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.535 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -76.46 -49.06 3.0 Favored Pre-proline 0 C--N 1.323 -0.564 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.36 179.152 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.535 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 31.3 Cg_exo -61.15 -15.32 38.98 Favored 'Trans proline' 0 C--N 1.359 1.11 0 C-N-CA 122.008 1.805 . . . . 0.0 112.841 177.852 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.452 ' HB2' ' HB3' ' A' ' 4' ' ' ASN . . . -70.17 -16.81 63.13 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 120.921 0.391 . . . . 0.0 110.864 179.527 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.26 -17.95 50.77 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 116.202 -0.453 . . . . 0.0 111.1 179.572 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -56.73 -50.13 73.12 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.386 -0.37 . . . . 0.0 111.92 -174.562 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.25 -24.75 67.41 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.422 -0.354 . . . . 0.0 111.79 -178.726 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -90.49 -19.9 23.3 Favored 'General case' 0 C--N 1.324 -0.529 0 CA-C-O 121.039 0.447 . . . . 0.0 110.779 -179.51 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.1 mttm -80.27 -30.13 38.36 Favored 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.883 -0.599 . . . . 0.0 111.94 -176.615 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -47.84 -47.56 31.36 Favored 'General case' 0 C--N 1.329 -0.309 0 N-CA-C 113.425 0.898 . . . . 0.0 113.425 -169.324 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.93 -48.13 82.96 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 120.673 0.273 . . . . 0.0 111.503 -177.566 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.65 -37.24 42.45 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 121.03 0.443 . . . . 0.0 111.073 -177.036 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.35 -38.11 86.87 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.774 -177.668 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.32 -32.89 72.76 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.109 179.856 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.54 -46.58 79.0 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 110.028 -0.36 . . . . 0.0 110.028 178.267 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.38 -35.83 80.11 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.954 -0.566 . . . . 0.0 110.435 179.083 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -59.51 -35.53 74.35 Favored 'General case' 0 C--N 1.327 -0.413 0 CA-C-N 115.536 -0.756 . . . . 0.0 111.277 178.783 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -72.4 -33.75 67.39 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.105 0.479 . . . . 0.0 111.008 179.8 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.5 mttt -70.59 -40.17 73.4 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.53 179.409 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.1 mttm -60.02 -38.7 83.45 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.453 -178.594 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -39.93 95.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.853 0.359 . . . . 0.0 111.135 -177.85 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.12 -43.16 68.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.595 179.794 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -64.89 -46.09 83.21 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.067 -179.795 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 22.9 t70 -62.21 -43.52 98.63 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.062 -179.153 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -60.35 -48.04 83.46 Favored 'General case' 0 C--O 1.235 0.31 0 CA-C-N 115.905 -0.589 . . . . 0.0 111.132 -179.823 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -63.44 -44.02 95.76 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.026 -0.534 . . . . 0.0 111.015 -179.924 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.06 -33.52 75.95 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.563 -178.862 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -64.85 -45.51 85.78 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.377 -0.374 . . . . 0.0 111.307 -178.695 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -75.06 -14.95 60.64 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 120.968 0.413 . . . . 0.0 111.4 -176.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -78.1 -14.56 59.44 Favored 'General case' 0 C--N 1.326 -0.413 0 CA-C-N 116.146 -0.479 . . . . 0.0 111.078 179.199 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -97.85 33.34 2.12 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.94 -179.373 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.968 0 CA-C-O 118.132 -0.937 . . . . 0.0 110.703 -178.351 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.705 0 N-CA-C 111.559 -0.616 . . . . 0.0 111.559 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -82.31 79.33 8.8 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 117.307 0.554 . . . . 0.0 111.144 -179.024 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -119.47 51.36 1.16 Allowed 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 121.599 0.714 . . . . 0.0 110.464 176.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . 0.422 ' O ' ' HB2' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -92.82 4.37 53.95 Favored 'General case' 0 C--N 1.322 -0.607 0 CA-C-N 115.166 -0.925 . . . . 0.0 109.841 177.514 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.562 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -52.5 -50.71 78.67 Favored Pre-proline 0 CA--C 1.538 0.494 0 N-CA-C 113.178 0.807 . . . . 0.0 113.178 -176.541 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.562 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 37.3 Cg_exo -61.82 -45.27 17.47 Favored 'Trans proline' 0 C--N 1.353 0.764 0 C-N-CA 121.991 1.794 . . . . 0.0 112.284 -179.539 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.02 -37.91 84.99 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.75 178.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.422 ' HB2' ' O ' ' A' ' 4' ' ' ASN . 0.0 OUTLIER -64.11 -43.18 96.12 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.516 177.818 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -60.43 -43.19 97.03 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.859 179.261 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.65 -42.15 82.89 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.885 -0.598 . . . . 0.0 111.417 -179.888 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -67.76 -35.84 79.44 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.613 179.512 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.4 ttpp -64.15 -50.67 67.3 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.854 -179.85 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -31.93 73.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 120.971 0.415 . . . . 0.0 110.779 -179.691 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.62 -44.63 93.38 Favored 'General case' 0 N--CA 1.454 -0.262 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.819 178.607 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.98 -44.07 41.47 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.482 -178.205 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -64.75 -37.6 88.14 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.185 -177.446 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.93 -36.69 70.01 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.382 -0.372 . . . . 0.0 110.699 178.332 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.69 -40.88 84.87 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.275 -0.421 . . . . 0.0 110.722 179.29 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -71.1 -40.34 71.56 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.724 178.314 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -64.6 -42.73 95.38 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 116.061 -0.518 . . . . 0.0 111.03 179.865 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -66.81 -33.67 76.12 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.685 177.786 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.62 -39.69 95.01 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.121 0.486 . . . . 0.0 109.963 176.173 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.459 ' O ' ' HB2' ' A' ' 27' ' ' ASP . 0.0 OUTLIER -59.15 -44.65 92.1 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.672 178.424 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.96 -34.31 77.82 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.417 -0.356 . . . . 0.0 111.566 179.495 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.35 -48.43 78.0 Favored 'General case' 0 C--O 1.235 0.309 0 CA-C-O 120.989 0.423 . . . . 0.0 110.657 179.003 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.28 -35.83 80.3 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.356 177.305 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.459 ' HB2' ' O ' ' A' ' 23' ' ' LYS . 0.4 OUTLIER -63.99 -49.78 71.15 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.584 -0.735 . . . . 0.0 111.367 -178.288 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.42 -38.8 81.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.121 -178.775 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -70.38 -45.25 66.39 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.645 177.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -63.59 -36.67 84.57 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.018 -0.537 . . . . 0.0 111.586 -178.112 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -68.5 -20.59 64.6 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.362 -0.381 . . . . 0.0 111.224 -179.366 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -87.0 10.92 14.92 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.275 -0.421 . . . . 0.0 111.294 -179.172 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -74.55 -19.79 60.2 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.971 0.415 . . . . 0.0 110.521 177.358 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -144.5 116.0 8.1 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 115.793 -0.639 . . . . 0.0 110.111 178.912 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 0.993 0 CA-C-O 118.605 -0.712 . . . . 0.0 110.299 178.849 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.761 0 N-CA-C 111.355 -0.698 . . . . 0.0 111.355 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -126.49 142.85 51.39 Favored 'General case' 0 C--N 1.323 -0.578 0 CA-C-O 120.773 0.321 . . . . 0.0 111.311 -178.018 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.3 ttm -76.55 115.48 16.34 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 116.021 -0.536 . . . . 0.0 109.61 175.844 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 4.2 t-20 -78.25 125.42 29.33 Favored 'General case' 0 C--N 1.326 -0.415 0 CA-C-O 121.238 0.542 . . . . 0.0 111.186 -177.067 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.523 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -102.15 -48.42 0.18 Allowed Pre-proline 0 C--N 1.319 -0.738 0 CA-C-N 115.151 -0.931 . . . . 0.0 111.271 177.132 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.523 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 73.2 Cg_exo -51.88 -34.8 57.21 Favored 'Trans proline' 0 C--N 1.359 1.12 0 C-N-CA 122.35 2.033 . . . . 0.0 113.03 176.817 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -63.08 -38.59 91.8 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 121.03 0.443 . . . . 0.0 110.847 177.623 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.7 mmt85 -74.72 -38.23 62.36 Favored 'General case' 0 C--N 1.325 -0.494 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.161 178.809 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -58.31 -42.31 86.41 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.869 -0.605 . . . . 0.0 111.187 -179.759 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.52 -46.94 85.74 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 115.917 -0.583 . . . . 0.0 111.394 -179.877 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -78.8 -28.4 44.57 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.755 -176.204 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.18 -61.42 1.86 Allowed 'General case' 0 C--N 1.324 -0.531 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.389 -177.505 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -61.71 -28.91 69.75 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.621 -175.209 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.14 -44.77 95.9 Favored 'General case' 0 C--O 1.235 0.318 0 CA-C-O 121.134 0.492 . . . . 0.0 111.13 178.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.83 -40.97 31.37 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.744 179.565 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -64.76 -44.98 88.32 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.678 -0.692 . . . . 0.0 111.805 -175.141 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.91 -40.09 96.54 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.604 -0.271 . . . . 0.0 110.922 -178.707 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.94 -41.2 97.67 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.784 179.532 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -58.7 -43.23 89.99 Favored 'General case' 0 C--O 1.234 0.285 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.784 179.265 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.3 -46.04 71.37 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.953 178.926 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -64.91 -29.61 70.55 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.427 -178.554 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 18.8 mmtt -63.21 -32.38 73.76 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.32 177.699 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.1 tptm -75.07 -38.55 61.28 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.299 177.566 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -63.13 -35.83 81.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.865 0.364 . . . . 0.0 111.134 179.618 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.41 -46.11 91.51 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.644 177.799 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -69.05 -38.27 79.03 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.366 178.501 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 20.2 t0 -55.07 -47.61 74.62 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.445 -0.798 . . . . 0.0 110.501 177.544 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -67.77 -40.3 84.03 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.072 178.92 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -64.09 -35.21 80.01 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.377 -0.374 . . . . 0.0 111.46 -178.79 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -75.49 -32.97 60.74 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.921 178.234 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.81 -41.97 74.29 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 121.235 0.54 . . . . 0.0 110.153 177.067 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.728 ' HB1' ' HB3' ' A' ' 35' ' ' ALA . . . -80.09 67.48 5.92 Favored 'General case' 0 C--N 1.324 -0.512 0 CA-C-N 115.621 -0.718 . . . . 0.0 109.877 175.786 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -58.22 95.19 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 114.891 -1.049 . . . . 0.0 111.11 179.861 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 67.33 43.7 1.95 Allowed 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 114.91 -1.041 . . . . 0.0 110.795 175.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.728 ' HB3' ' HB1' ' A' ' 32' ' ' ALA . . . . . . . . 0 C--O 1.246 0.887 0 CA-C-O 118.397 -0.811 . . . . 0.0 109.882 176.784 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.484 1.855 0 N-CA-C 111.928 -0.469 . . . . 0.0 111.928 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.69 105.46 1.91 Allowed 'General case' 0 C--N 1.324 -0.513 0 CA-C-O 120.846 0.355 . . . . 0.0 110.888 -178.421 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 2.2 mtm -98.45 134.82 40.9 Favored 'General case' 0 C--N 1.325 -0.491 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.07 -179.694 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -87.79 126.29 34.92 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-O 120.916 0.389 . . . . 0.0 110.998 -176.228 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.448 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -59.48 -53.53 64.97 Favored Pre-proline 0 CA--C 1.537 0.47 0 CA-C-N 115.772 -0.649 . . . . 0.0 112.286 -178.146 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.448 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 18.9 Cg_endo -61.09 -28.6 85.98 Favored 'Trans proline' 0 C--N 1.357 1.013 0 C-N-CA 122.007 1.805 . . . . 0.0 112.717 179.522 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.35 -27.44 63.37 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.193 0.521 . . . . 0.0 110.615 179.297 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 25.8 mmm180 -91.0 -4.61 56.3 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.581 177.886 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -86.65 -2.17 58.29 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-N 115.902 -0.59 . . . . 0.0 111.102 -178.086 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.17 -4.19 4.76 Favored 'General case' 0 N--CA 1.464 0.259 0 N-CA-C 112.337 0.495 . . . . 0.0 112.337 -178.32 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.09 -10.66 58.57 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-O 121.02 0.438 . . . . 0.0 110.792 176.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.83 -11.78 59.87 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.058 -177.33 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -22.03 66.93 Favored 'General case' 0 N--CA 1.453 -0.277 0 CA-C-O 120.815 0.341 . . . . 0.0 110.78 177.698 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -62.95 -44.12 96.93 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 120.971 0.415 . . . . 0.0 110.341 175.708 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.88 -36.41 72.76 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.319 177.726 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 39.6 t0 -58.61 -46.84 86.17 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.354 176.351 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.69 -35.74 81.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.689 -0.687 . . . . 0.0 111.177 178.366 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.3 tp -65.23 -45.55 84.21 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-O 120.764 0.316 . . . . 0.0 110.739 179.288 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -63.97 -37.5 87.62 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.629 178.771 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -68.61 -39.34 80.91 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 115.973 -0.558 . . . . 0.0 110.776 177.301 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -60.24 -40.88 91.79 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.382 -0.372 . . . . 0.0 110.892 178.587 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.0 mmtp -66.17 -32.06 73.27 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.355 178.018 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 6.4 tttt -65.3 -40.84 94.32 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.687 178.174 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -62.46 -38.49 89.99 Favored 'General case' 0 C--O 1.234 0.25 0 CA-C-O 120.913 0.387 . . . . 0.0 110.838 177.206 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.26 -42.0 84.63 Favored 'General case' 0 C--O 1.235 0.333 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.386 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -62.77 -45.11 94.19 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.671 177.349 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 18.9 t70 -57.02 -47.56 80.6 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.792 -0.64 . . . . 0.0 111.011 179.04 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -62.27 -37.77 86.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.879 -0.6 . . . . 0.0 111.205 179.434 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -69.99 -41.64 74.13 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.096 179.887 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -65.31 -40.98 94.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.811 179.326 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -63.4 -38.76 92.4 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.683 177.907 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -86.58 19.6 2.8 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.158 -178.88 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -100.02 -21.32 15.67 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-O 121.028 0.442 . . . . 0.0 110.251 174.799 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -136.87 47.39 2.15 Favored 'General case' 0 C--N 1.327 -0.406 0 CA-C-N 115.795 -0.638 . . . . 0.0 110.573 -179.843 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.25 1.087 0 CA-C-O 118.146 -0.931 . . . . 0.0 110.157 -179.25 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.652 0 N-CA-C 112.494 -0.242 . . . . 0.0 112.494 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 1.7 p -145.55 154.49 42.24 Favored 'General case' 0 C--N 1.321 -0.66 0 N-CA-C 109.495 -0.558 . . . . 0.0 109.495 177.56 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . 0.427 ' HB3' ' HG2' ' A' ' 8' ' ' ARG . 0.0 OUTLIER -75.69 156.06 35.1 Favored 'General case' 0 C--N 1.321 -0.668 0 CA-C-O 120.955 0.407 . . . . 0.0 110.102 -179.432 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 85.3 m-20 -79.47 149.89 31.4 Favored 'General case' 0 C--N 1.317 -0.84 0 CA-C-N 116.022 -0.535 . . . . 0.0 109.944 -179.561 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.509 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -57.8 -52.23 75.91 Favored Pre-proline 0 C--N 1.326 -0.444 0 CA-C-N 116.144 -0.48 . . . . 0.0 112.061 -176.587 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.509 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 11.5 Cg_endo -56.01 -45.7 36.55 Favored 'Trans proline' 0 C--N 1.355 0.902 0 C-N-CA 122.312 2.008 . . . . 0.0 112.228 177.409 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.47 -31.36 71.45 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.084 -0.507 . . . . 0.0 111.184 -177.799 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.427 ' HG2' ' HB3' ' A' ' 3' ' ' MET . 0.0 OUTLIER -71.87 -37.26 70.21 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 116.421 -0.354 . . . . 0.0 110.324 176.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -69.84 -34.52 73.74 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.909 178.898 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -73.56 -20.43 60.63 Favored 'General case' 0 C--O 1.233 0.196 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.303 179.208 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -92.11 -27.14 17.93 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.716 178.374 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.637 ' HD3' ' HB2' ' A' ' 16' ' ' ASP . 0.0 OUTLIER -58.35 -34.62 70.85 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.06 -0.518 . . . . 0.0 110.703 179.569 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.479 ' HA ' ' HB3' ' A' ' 16' ' ' ASP . 0.2 OUTLIER -55.3 -26.24 39.24 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 116.022 -0.535 . . . . 0.0 112.424 -177.234 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -63.84 -56.18 17.32 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-O 120.943 0.401 . . . . 0.0 110.651 178.889 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.08 -29.27 49.06 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.606 -179.427 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.637 ' HB2' ' HD3' ' A' ' 12' ' ' LYS . 20.6 t70 -62.53 -45.68 91.87 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.697 -0.683 . . . . 0.0 111.009 179.263 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.01 -33.91 74.41 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 116.352 -0.385 . . . . 0.0 110.335 178.491 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.572 ' HA ' ' HB3' ' A' ' 21' ' ' ALA . 5.9 mt -65.7 -26.63 67.85 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.145 -179.576 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -61.69 -49.54 76.07 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-O 120.828 0.346 . . . . 0.0 110.52 177.236 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -75.11 -33.08 61.56 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.151 0.5 . . . . 0.0 110.351 177.742 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.572 ' HB3' ' HA ' ' A' ' 18' ' ' LEU . . . -61.97 -26.92 68.49 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.489 -0.778 . . . . 0.0 111.236 178.77 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.09 -37.17 53.08 Favored 'General case' 0 C--O 1.234 0.259 0 CA-C-N 116.475 -0.329 . . . . 0.0 111.446 179.458 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 8.3 mttt -67.91 -47.23 69.36 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.018 0.437 . . . . 0.0 110.476 178.401 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.98 -35.71 81.33 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.863 -0.608 . . . . 0.0 111.115 178.776 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.4 -39.68 92.47 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.31 177.06 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.37 -34.88 78.21 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.619 177.191 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 40.7 t0 -64.89 -49.86 68.79 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.577 178.852 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -64.51 -34.0 77.21 Favored 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.167 179.536 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -73.74 -31.12 63.2 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.099 178.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -73.55 -49.01 28.58 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.833 179.626 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -69.37 -61.17 1.9 Allowed 'General case' 0 C--N 1.326 -0.424 0 CA-C-O 120.904 0.383 . . . . 0.0 111.019 -179.509 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -99.89 67.17 1.42 Allowed 'General case' 0 C--N 1.324 -0.512 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.728 -177.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.53 -67.8 0.43 Allowed 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.084 -0.507 . . . . 0.0 111.004 179.729 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -99.49 45.37 0.99 Allowed 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.178 0.513 . . . . 0.0 111.101 -178.47 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.246 0.904 0 CA-C-N 115.793 -0.639 . . . . 0.0 109.918 -179.703 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.741 0 N-CA-C 112.068 -0.413 . . . . 0.0 112.068 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.21 158.67 22.22 Favored 'General case' 0 C--N 1.326 -0.451 0 CA-C-O 121.088 0.47 . . . . 0.0 111.244 -179.836 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 3.4 ttm -99.01 141.11 32.19 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 115.548 -0.751 . . . . 0.0 109.445 176.362 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -77.06 88.01 3.56 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-O 121.719 0.771 . . . . 0.0 111.257 -178.199 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.641 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -68.38 -44.64 36.14 Favored Pre-proline 0 C--N 1.307 -1.27 0 CA-C-N 114.685 -1.143 . . . . 0.0 112.163 177.669 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.641 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 5.4 Cg_endo -48.62 -44.33 31.07 Favored 'Trans proline' 0 C--N 1.363 1.33 0 C-N-CA 122.764 2.309 . . . . 0.0 113.15 179.465 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.94 -39.12 69.63 Favored 'General case' 0 C--N 1.326 -0.445 0 CA-C-O 120.961 0.41 . . . . 0.0 111.193 -179.622 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.403 ' HD2' HH11 ' A' ' 8' ' ' ARG . 0.6 OUTLIER -74.07 -27.33 60.86 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.071 -0.513 . . . . 0.0 111.157 -176.83 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.407 ' HA ' ' HE3' ' A' ' 12' ' ' LYS . . . -58.33 -34.96 71.19 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.127 178.576 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -67.66 -28.1 67.41 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.026 -0.533 . . . . 0.0 111.037 -179.529 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -80.7 -32.28 35.92 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.802 -179.31 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.407 ' HE3' ' HA ' ' A' ' 9' ' ' ALA . 0.0 OUTLIER -63.92 -30.34 71.43 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 116.092 -0.504 . . . . 0.0 111.115 -178.186 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -57.72 -31.79 66.77 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 116.426 -0.352 . . . . 0.0 111.729 -179.646 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.24 -49.83 75.72 Favored 'General case' 0 C--O 1.234 0.25 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.944 -179.558 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -79.19 -38.17 36.49 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.668 179.117 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 26.6 t70 -56.26 -52.17 65.44 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.395 -0.821 . . . . 0.0 111.536 -177.266 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -67.03 -32.46 73.68 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.347 -0.388 . . . . 0.0 111.649 -177.163 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.78 -47.82 57.53 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.526 -179.757 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -67.49 -33.72 75.69 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.004 -0.544 . . . . 0.0 111.03 -178.402 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.32 -49.04 68.34 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.886 179.744 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -45.44 91.49 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.64 -176.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 ptpt -66.17 -23.49 66.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 120.733 0.301 . . . . 0.0 110.842 -178.484 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.89 -50.37 50.22 Favored 'General case' 0 C--N 1.33 -0.252 0 N-CA-C 109.753 -0.462 . . . . 0.0 109.753 176.107 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.25 -35.97 76.69 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 115.511 -0.768 . . . . 0.0 111.362 178.912 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -51.41 69.64 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.364 -0.38 . . . . 0.0 110.659 177.291 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.97 -39.65 90.56 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.86 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 35.9 t70 -57.47 -45.75 84.44 Favored 'General case' 0 C--O 1.236 0.352 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.67 178.36 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -70.05 -37.83 75.65 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.744 178.823 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -62.95 -41.57 99.55 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.412 -0.358 . . . . 0.0 111.24 179.718 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -66.78 -38.88 87.43 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-O 120.924 0.392 . . . . 0.0 110.869 179.077 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -71.99 -46.51 57.03 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.009 -0.541 . . . . 0.0 111.236 -179.212 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -72.25 -5.75 38.17 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.311 -0.404 . . . . 0.0 111.659 -177.388 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.87 -12.23 59.76 Favored 'General case' 0 C--N 1.327 -0.405 0 CA-C-O 121.097 0.475 . . . . 0.0 110.431 176.504 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -124.66 30.83 5.85 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.396 179.716 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.97 0 CA-C-O 117.937 -1.03 . . . . 0.0 110.106 -178.588 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.482 1.73 0 N-CA-C 112.516 -0.234 . . . . 0.0 112.516 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -83.17 117.93 23.25 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-O 121.021 0.439 . . . . 0.0 111.077 -178.857 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -115.25 135.08 54.54 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.01 -0.541 . . . . 0.0 109.721 177.672 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -101.64 116.47 32.81 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-O 121.522 0.677 . . . . 0.0 111.503 -175.5 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.525 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -104.36 -47.61 0.14 Allowed Pre-proline 0 C--N 1.318 -0.785 0 CA-C-N 114.738 -1.119 . . . . 0.0 111.32 178.074 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.525 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 59.2 Cg_exo -54.72 -34.51 84.45 Favored 'Trans proline' 0 C--N 1.362 1.238 0 C-N-CA 122.435 2.09 . . . . 0.0 112.979 178.042 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -59.51 -39.03 82.5 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.914 0.388 . . . . 0.0 110.976 178.544 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 1.8 mtm105 -71.52 -33.63 69.37 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-O 121.214 0.53 . . . . 0.0 110.384 179.131 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -69.53 -43.7 72.49 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.639 179.126 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -67.28 -31.7 72.19 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.182 179.295 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -66.01 -40.87 91.46 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.208 179.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.447 ' O ' ' HB2' ' A' ' 16' ' ' ASP . 1.8 pttt -67.62 -29.25 68.53 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.306 -0.406 . . . . 0.0 111.365 -176.029 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.422 ' N ' ' HG3' ' A' ' 12' ' ' LYS . 0.1 OUTLIER -69.26 -37.69 78.03 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.038 0.447 . . . . 0.0 110.765 176.326 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -65.46 -47.51 75.87 Favored 'General case' 0 C--O 1.236 0.347 0 CA-C-N 115.982 -0.554 . . . . 0.0 110.419 179.454 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -64.52 -38.03 89.6 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.884 178.706 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . 0.447 ' HB2' ' O ' ' A' ' 12' ' ' LYS . 0.9 OUTLIER -58.17 -53.26 60.27 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.879 -0.6 . . . . 0.0 111.028 179.958 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.6 -42.9 91.11 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.563 -0.744 . . . . 0.0 111.367 -178.576 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -63.82 -44.87 91.97 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.341 -0.39 . . . . 0.0 111.397 -175.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.94 -42.57 94.3 Favored 'General case' 0 C--O 1.236 0.36 0 CA-C-O 120.825 0.345 . . . . 0.0 111.235 -178.622 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -73.69 -46.91 43.44 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.111 -0.495 . . . . 0.0 111.147 -179.331 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -61.81 -34.31 75.7 Favored 'General case' 0 C--O 1.233 0.209 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.539 -178.169 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -62.03 -38.16 87.63 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.776 178.643 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.29 -43.97 76.53 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.637 -178.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -65.59 -36.56 84.09 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-O 120.96 0.41 . . . . 0.0 110.748 179.119 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.91 -41.52 91.33 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.619 177.513 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -65.57 -38.88 90.81 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.069 0.461 . . . . 0.0 110.518 177.408 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -58.96 -49.48 77.72 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.363 176.463 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -65.07 -38.5 90.99 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.466 -0.788 . . . . 0.0 110.903 178.859 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -60.79 -32.68 72.01 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.148 179.119 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.27 -22.91 65.64 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.172 179.448 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -77.44 -13.28 59.96 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 121.345 0.593 . . . . 0.0 110.15 177.937 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -92.83 25.2 3.25 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.225 178.008 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.89 101.92 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.56 -0.745 . . . . 0.0 109.574 173.85 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 71.77 50.26 0.25 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.168 -0.924 . . . . 0.0 110.526 179.629 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.247 0.968 0 CA-C-N 115.521 -0.763 . . . . 0.0 109.568 176.901 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.48 1.577 0 N-CA-C 112.142 -0.383 . . . . 0.0 112.142 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -80.5 149.21 30.11 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-O 120.713 0.292 . . . . 0.0 110.389 179.026 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -131.3 28.76 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 CA-C-O 121.009 0.433 . . . . 0.0 110.858 -176.293 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 7.8 p-10 -90.32 154.5 19.66 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.124 178.445 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.521 ' N ' ' HD2' ' A' ' 6' ' ' PRO . . . -60.35 -51.14 82.19 Favored Pre-proline 0 CA--C 1.537 0.458 0 N-CA-C 113.023 0.749 . . . . 0.0 113.023 -174.569 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.521 ' HD2' ' N ' ' A' ' 5' ' ' ALA . 11.6 Cg_endo -56.33 -39.14 93.23 Favored 'Trans proline' 0 C--N 1.354 0.842 0 C-N-CA 122.26 1.973 . . . . 0.0 112.776 -179.647 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.96 -34.56 73.57 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-O 120.883 0.373 . . . . 0.0 110.792 -179.507 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.411 HH11 ' HD2' ' A' ' 8' ' ' ARG . 3.8 ttm105 -73.72 -31.82 63.58 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.39 177.33 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -71.22 -48.2 52.75 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.539 177.495 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.31 -3.51 40.32 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 115.899 -0.592 . . . . 0.0 111.447 179.692 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -63.6 -31.53 72.72 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.476 177.823 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.7 tttm -63.7 -46.94 83.22 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.165 176.852 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.8 -37.42 86.21 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.906 177.65 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -66.42 -39.77 89.15 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.6 177.44 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -66.5 -38.41 87.18 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.314 -0.403 . . . . 0.0 110.437 177.096 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -62.68 -42.6 99.71 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.046 -0.524 . . . . 0.0 109.979 176.419 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.17 -37.0 85.88 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.735 176.783 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.59 -43.78 83.94 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.331 177.76 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -62.47 -43.35 99.04 Favored 'General case' 0 C--O 1.234 0.279 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.456 178.838 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.41 -42.36 92.64 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.701 177.274 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.68 -31.76 72.71 Favored 'General case' 0 C--N 1.333 -0.117 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.08 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.2 mmtt -61.53 -36.29 80.14 Favored 'General case' 0 C--O 1.235 0.313 0 CA-C-O 121.121 0.486 . . . . 0.0 110.161 176.534 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 4.8 tttm -73.08 -45.75 55.42 Favored 'General case' 0 C--N 1.327 -0.404 0 CA-C-N 115.698 -0.683 . . . . 0.0 109.799 177.657 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 2.3 m -58.97 -44.57 91.57 Favored 'General case' 0 CA--C 1.532 0.27 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.501 178.57 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.13 -48.63 79.28 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 116.387 -0.369 . . . . 0.0 111.16 -179.391 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -63.13 -43.38 98.53 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.222 0.534 . . . . 0.0 110.534 178.629 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -59.07 -41.79 88.84 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.317 -0.856 . . . . 0.0 110.965 178.749 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -77.46 -31.41 53.74 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-N 115.878 -0.601 . . . . 0.0 111.605 -177.743 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -61.3 -29.02 69.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.1 0.476 . . . . 0.0 111.554 -177.628 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -67.22 -43.39 82.14 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.071 -0.513 . . . . 0.0 110.766 178.343 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -81.23 -39.53 25.2 Favored 'General case' 0 C--N 1.327 -0.408 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.955 -178.523 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.815 ' HB1' ' HB3' ' A' ' 35' ' ' ALA . . . -93.58 60.58 3.06 Favored 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.897 -0.592 . . . . 0.0 111.014 -177.256 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.19 -24.86 63.2 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-N 115.884 -0.598 . . . . 0.0 111.034 179.447 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -129.96 46.59 2.63 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-O 121.272 0.558 . . . . 0.0 110.254 178.81 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.815 ' HB3' ' HB1' ' A' ' 32' ' ' ALA . . . . . . . . 0 C--O 1.247 0.959 0 CA-C-O 118.176 -0.916 . . . . 0.0 110.345 -179.535 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.481 1.641 0 N-CA-C 112.166 -0.374 . . . . 0.0 112.166 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -61.58 -46.84 88.18 Favored 'General case' 0 C--O 1.237 0.409 0 CA-C-O 120.695 0.283 . . . . 0.0 111.218 179.778 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.43 65.21 8.94 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 116.089 -0.505 . . . . 0.0 109.962 178.785 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -79.99 129.85 34.81 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 120.951 0.405 . . . . 0.0 111.118 -176.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.576 ' HB3' ' HD3' ' A' ' 6' ' ' PRO . . . -56.82 -49.64 92.67 Favored Pre-proline 0 CA--C 1.539 0.522 0 CA-C-N 115.566 -0.743 . . . . 0.0 112.18 179.039 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PRO . . . . . 0.576 ' HD3' ' HB3' ' A' ' 5' ' ' ALA . 50.4 Cg_exo -57.71 -29.96 87.4 Favored 'Trans proline' 0 C--N 1.359 1.131 0 C-N-CA 122.004 1.803 . . . . 0.0 112.486 177.49 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.15 -40.14 71.52 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.355 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.82 -41.06 97.94 Favored 'General case' 0 C--N 1.326 -0.417 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.495 178.659 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -63.13 -39.72 95.52 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.85 -0.614 . . . . 0.0 111.059 179.917 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -67.05 -28.4 68.18 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.985 -0.552 . . . . 0.0 111.051 -179.719 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -76.55 -23.87 53.59 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.065 -0.516 . . . . 0.0 111.062 -179.026 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.2 mmtm -63.31 -50.64 69.24 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.569 -179.805 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -68.02 -34.86 77.29 Favored 'General case' 0 C--N 1.326 -0.423 0 CA-C-N 115.687 -0.688 . . . . 0.0 111.468 -179.382 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -59.69 -47.94 83.64 Favored 'General case' 0 C--O 1.233 0.215 0 CA-C-N 115.89 -0.596 . . . . 0.0 111.214 -178.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.62 -39.11 70.67 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.685 179.271 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -56.7 -47.44 79.92 Favored 'General case' 0 C--O 1.234 0.266 0 CA-C-N 115.777 -0.647 . . . . 0.0 111.317 -178.714 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.17 -40.77 95.15 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.45 -179.195 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.484 HD12 ' HA ' ' A' ' 18' ' ' LEU . 2.9 tp -70.8 -34.57 71.89 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.462 -176.478 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -59.25 -45.81 90.19 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-O 121.091 0.472 . . . . 0.0 110.261 177.403 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -71.51 -36.89 71.21 Favored 'General case' 0 C--N 1.326 -0.434 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.167 -179.871 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -58.05 -45.89 86.28 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.465 -178.838 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.7 mttm -74.68 -24.9 58.86 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.075 -179.531 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.2 -37.37 80.82 Favored 'General case' 0 C--N 1.328 -0.358 0 N-CA-C 109.707 -0.479 . . . . 0.0 109.707 176.07 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' THR . . . . . . . . . . . . . 22.1 m -69.23 -46.13 68.11 Favored 'General case' 0 N--CA 1.451 -0.394 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.567 175.646 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -55.67 -42.48 75.16 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.108 -0.496 . . . . 0.0 111.971 -178.169 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -66.46 -50.32 63.73 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.083 -179.311 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . . . . . . . . . 36.9 t70 -64.99 -43.05 93.84 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.389 -176.867 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . -59.71 -39.94 86.28 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.367 -0.379 . . . . 0.0 111.092 179.498 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -72.65 -40.16 66.57 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.788 178.918 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ALA . . . . . . . . . . . . . . . -64.34 -40.75 96.5 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.939 -179.492 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -76.62 -10.58 59.49 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.336 179.476 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -88.28 52.33 2.42 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-O 121.061 0.458 . . . . 0.0 111.087 -178.889 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ALA . . . . . . . . . . . . . . . -87.37 -18.01 31.03 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-O 121.431 0.634 . . . . 0.0 110.157 178.163 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -107.25 17.28 23.09 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.361 -0.836 . . . . 0.0 110.297 178.77 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.248 1.012 0 CA-C-O 118.073 -0.965 . . . . 0.0 110.106 -177.924 . . . . . . . . 0 0 . 1 stop_ save_