data_6qyt_residue ############################ # Computer software used # ############################ save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID ? _Software.ID 1 _Software.Name MolProbity _Software.Version 4.0 _Software.Details . save_ save_CYRANGE _Software.Sf_category software _Software.Sf_framecode CYRANGE _Software.Entry_ID ? _Software.ID 2 _Software.Name CYRANGE _Software.Version 2.0 _Software.Details . save_ save_Structure_validation_residue _Structure_validation_residue.Sf_category structure_validation _Structure_validation_residue.Sf_framecode Structure_validation_residue _Structure_validation_residue.Entry_ID ? _Structure_validation_residue.List_ID 1 _Structure_validation_residue.PDB_accession_code 6qyt _Structure_validation_residue.Date_analyzed 2019-09-06 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 ' 2' ' ' LEU . . . . . 0.461 ' N ' HD13 ' A' ' 2' ' ' LEU . 5.5 mp . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.99 0.424 . . . . 0.0 109.94 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.8 p -93.78 -49.18 5.96 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.098 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.6 tp . . . . . 0 C--N 1.332 -0.167 0 C-N-CA 120.898 -0.321 . . . . 0.0 111.327 -179.483 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.932 0.396 . . . . 0.0 110.362 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -90.41 -45.92 8.68 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.835 179.733 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 21.0 mt . . . . . 0 C--O 1.233 0.19 0 CA-C-N 116.587 -0.278 . . . . 0.0 110.846 -179.771 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.814 0.34 . . . . 0.0 111.157 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.0 t -89.08 -34.58 16.71 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.123 -0.489 . . . . 0.0 112.047 -178.852 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.332 -0.191 0 C-N-CA 120.479 -0.488 . . . . 0.0 111.386 -179.164 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.852 0.358 . . . . 0.0 110.594 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -88.66 -41.33 12.68 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.482 -179.428 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.331 -0.236 0 C-N-CA 120.858 -0.337 . . . . 0.0 111.105 -179.374 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.085 0 CA-C-O 120.984 0.421 . . . . 0.0 110.324 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.5 t -90.93 -46.01 8.42 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.123 -179.909 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 3.0 tt . . . . . 0 CA--C 1.53 0.203 0 C-N-CA 121.028 -0.269 . . . . 0.0 111.218 -179.418 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.463 ' N ' HD11 ' A' ' 2' ' ' LEU . 5.4 mp . . . . . 0 C--O 1.232 0.148 0 CA-C-O 120.641 0.258 . . . . 0.0 110.92 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.72 -34.46 14.62 Favored 'General case' 0 CA--C 1.533 0.295 0 N-CA-C 112.312 0.486 . . . . 0.0 112.312 -179.044 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 4.2 tt . . . . . 0 N--CA 1.465 0.285 0 C-N-CA 120.422 -0.511 . . . . 0.0 110.81 -179.391 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.456 -0.145 0 CA-C-O 120.952 0.406 . . . . 0.0 110.235 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' SER . . . . . 0.598 ' HG ' ' N ' ' A' ' 4' ' ' LEU . 1.5 p -92.25 -44.02 8.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.944 -0.571 . . . . 0.0 111.617 -179.499 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . 0.598 ' N ' ' HG ' ' A' ' 3' ' ' SER . 6.8 tt . . . . . 0 C--N 1.331 -0.202 0 C-N-CA 120.924 -0.31 . . . . 0.0 110.811 -179.45 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.0 mt . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.831 0.348 . . . . 0.0 111.042 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.8 t -103.62 -53.35 2.8 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.875 -179.171 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 6.2 mp . . . . . 0 N--CA 1.462 0.168 0 C-N-CA 120.729 -0.388 . . . . 0.0 111.183 -179.222 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.486 HD13 ' H ' ' A' ' 2' ' ' LEU . 4.1 mp . . . . . 0 N--CA 1.463 0.203 0 CA-C-O 120.897 0.38 . . . . 0.0 110.466 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -89.23 -44.15 10.48 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.961 179.87 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.2 tt . . . . . 0 C--N 1.331 -0.215 0 CA-C-N 116.597 -0.274 . . . . 0.0 111.045 -179.555 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 7.9 mp . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.869 0.366 . . . . 0.0 110.624 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -87.79 -43.8 11.6 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.906 179.787 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 CA--C 1.53 0.206 0 C-N-CA 120.979 -0.288 . . . . 0.0 111.194 -179.491 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.848 0.356 . . . . 0.0 110.631 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -91.29 -37.92 12.97 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.06 -0.518 . . . . 0.0 111.661 -179.792 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 CA--C 1.531 0.228 0 N-CA-C 111.853 0.316 . . . . 0.0 111.853 -178.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.839 0.352 . . . . 0.0 110.577 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -87.28 -43.2 12.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.843 179.838 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 31.0 mt . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.464 -0.335 . . . . 0.0 110.996 -179.635 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.0 mt . . . . . 0 CA--C 1.529 0.163 0 CA-C-O 120.37 0.128 . . . . 0.0 110.775 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 43.8 t -97.93 -13.08 21.38 Favored 'General case' 0 CA--C 1.534 0.364 0 N-CA-C 112.342 0.497 . . . . 0.0 112.342 -179.518 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 5.9 mp . . . . . 0 C--N 1.333 -0.129 0 C-N-CA 120.703 -0.399 . . . . 0.0 111.524 -179.263 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.86 0.362 . . . . 0.0 110.269 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 60.4 p -93.57 -48.51 6.33 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.159 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.1 tt . . . . . 0 C--N 1.332 -0.167 0 CA-C-O 120.72 0.295 . . . . 0.0 110.673 -179.606 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.844 0.354 . . . . 0.0 110.471 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.9 p -92.33 -54.55 3.76 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.848 -179.933 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.7 tp . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.951 -179.694 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.66 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.52 ' C ' ' O ' ' A' ' 1' ' ' DAL . 5.5 mp -31.07 -31.89 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.248 -0.433 . . . . 0.0 109.94 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.66 ' N ' ' O ' ' A' ' 1' ' ' DAL . 4.8 p -93.78 -49.18 5.96 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.098 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.629 ' C ' ' H ' ' A' ' 6' ' ' ALA . 1.6 tp -88.49 -38.89 14.62 Favored 'General case' 0 C--N 1.332 -0.167 0 C-N-CA 120.898 -0.321 . . . . 0.0 111.327 -179.483 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.645 ' N ' ' O ' ' A' ' 1' ' ' DAL . 73.6 m -64.18 11.13 0.05 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 CA-C-O 120.754 0.311 . . . . 0.0 110.634 -179.835 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.629 ' H ' ' C ' ' A' ' 4' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.44 0 CA-C-O 117.916 -1.04 . . . . 0.0 110.533 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.685 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.561 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -24.52 -38.56 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.362 -179.839 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.685 ' N ' ' O ' ' A' ' 1' ' ' DAL . 1.9 t -90.41 -45.92 8.68 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.835 179.733 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.598 ' N ' ' O ' ' A' ' 1' ' ' DAL . 21.0 mt -79.5 -45.19 19.78 Favored 'General case' 0 C--O 1.233 0.19 0 CA-C-N 116.587 -0.278 . . . . 0.0 110.846 -179.771 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.571 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.0 p -97.89 45.68 1.02 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 120.898 0.38 . . . . 0.0 110.389 179.864 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.457 0 CA-C-O 117.986 -1.007 . . . . 0.0 110.647 -179.987 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.667 ' O ' ' N ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.545 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.5 OUTLIER -24.52 -53.56 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 115.805 -0.634 . . . . 0.0 111.157 -179.728 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.0 t -89.08 -34.58 16.71 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.123 -0.489 . . . . 0.0 112.047 -178.852 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.494 ' HB2' ' H3 ' ' A' ' 1' ' ' DAL . 0.4 OUTLIER -92.66 -46.45 7.58 Favored 'General case' 0 C--N 1.332 -0.191 0 C-N-CA 120.479 -0.488 . . . . 0.0 111.386 -179.164 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.667 ' N ' ' O ' ' A' ' 1' ' ' DAL . 57.3 m -51.3 -30.65 18.78 Favored 'General case' 0 C--N 1.329 -0.283 0 C-N-CA 120.88 -0.328 . . . . 0.0 110.545 -179.829 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.989 -1.005 . . . . 0.0 110.633 179.782 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.68 ' O ' ' N ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.524 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.4 OUTLIER -29.4 -43.58 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.594 -179.82 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -88.66 -41.33 12.68 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.482 -179.428 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.649 ' C ' ' H ' ' A' ' 6' ' ' ALA . 0.4 OUTLIER -90.51 -47.25 7.82 Favored 'General case' 0 C--N 1.331 -0.236 0 C-N-CA 120.858 -0.337 . . . . 0.0 111.105 -179.374 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.68 ' N ' ' O ' ' A' ' 1' ' ' DAL . 90.2 m -54.44 1.69 0.02 OUTLIER 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.402 -0.363 . . . . 0.0 110.849 -179.801 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.649 ' H ' ' C ' ' A' ' 4' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.426 0 CA-C-O 117.965 -1.017 . . . . 0.0 110.495 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.704 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.52 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -27.68 -33.5 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.044 -0.525 . . . . 0.0 110.324 -179.742 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.704 ' N ' ' O ' ' A' ' 1' ' ' DAL . 5.5 t -90.93 -46.01 8.42 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.123 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.567 ' N ' ' O ' ' A' ' 1' ' ' DAL . 3.0 tt -85.72 -42.4 14.28 Favored 'General case' 0 CA--C 1.53 0.203 0 C-N-CA 121.028 -0.269 . . . . 0.0 111.218 -179.418 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.534 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.5 p -96.3 55.43 1.5 Allowed 'General case' 0 C--N 1.332 -0.178 0 C-N-CA 120.692 -0.403 . . . . 0.0 110.303 179.844 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.467 0 CA-C-O 118.038 -0.982 . . . . 0.0 110.613 -179.932 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.659 ' O ' ' N ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.463 ' N ' HD11 ' A' ' 2' ' ' LEU . 5.4 mp -40.05 -47.46 2.3 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.92 -179.656 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.72 -34.46 14.62 Favored 'General case' 0 CA--C 1.533 0.295 0 N-CA-C 112.312 0.486 . . . . 0.0 112.312 -179.044 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.49 ' HB3' ' N ' ' A' ' 1' ' ' DAL . 4.2 tt -86.63 -42.11 13.7 Favored 'General case' 0 N--CA 1.465 0.285 0 C-N-CA 120.422 -0.511 . . . . 0.0 110.81 -179.391 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.659 ' N ' ' O ' ' A' ' 1' ' ' DAL . 21.6 m -79.63 54.08 1.72 Allowed 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 116.43 -0.35 . . . . 0.0 110.703 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.47 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.593 179.947 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.684 ' O ' ' N ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -41.17 -35.92 0.66 Allowed 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 120.952 0.406 . . . . 0.0 110.235 179.606 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.598 ' HG ' ' N ' ' A' ' 4' ' ' LEU . 1.5 p -92.25 -44.02 8.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.944 -0.571 . . . . 0.0 111.617 -179.499 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.598 ' N ' ' HG ' ' A' ' 3' ' ' SER . 6.8 tt -84.59 -43.84 14.09 Favored 'General case' 0 C--N 1.331 -0.202 0 C-N-CA 120.924 -0.31 . . . . 0.0 110.811 -179.45 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.684 ' N ' ' O ' ' A' ' 1' ' ' DAL . 3.7 m -81.87 27.02 0.48 Allowed 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.696 -179.813 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 117.963 -1.018 . . . . 0.0 110.601 179.989 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.655 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.552 ' C ' ' O ' ' A' ' 1' ' ' DAL . 5.0 mt -23.26 -40.9 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.884 -0.598 . . . . 0.0 111.042 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.655 ' N ' ' O ' ' A' ' 1' ' ' DAL . 5.8 t -103.62 -53.35 2.8 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.875 -179.171 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.477 ' HB2' ' H ' ' A' ' 1' ' ' DAL . 6.2 mp -66.87 -41.97 86.42 Favored 'General case' 0 N--CA 1.462 0.168 0 C-N-CA 120.729 -0.388 . . . . 0.0 111.183 -179.222 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -119.09 97.95 5.93 Favored 'General case' 0 C--N 1.332 -0.195 0 C-N-CA 120.639 -0.424 . . . . 0.0 110.665 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.466 0 CA-C-O 118.039 -0.982 . . . . 0.0 110.502 179.84 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.683 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.565 ' C ' ' O ' ' A' ' 1' ' ' DAL . 4.1 mp -22.44 -40.88 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.466 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.683 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -89.23 -44.15 10.48 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.961 179.87 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.649 ' N ' ' O ' ' A' ' 1' ' ' DAL . 2.2 tt -81.35 -41.79 21.5 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 116.597 -0.274 . . . . 0.0 111.045 -179.555 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.579 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.2 p -103.27 67.56 0.93 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 120.84 0.352 . . . . 0.0 110.531 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.49 0 CA-C-O 118.024 -0.988 . . . . 0.0 110.642 -179.903 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.699 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.557 ' C ' ' O ' ' A' ' 1' ' ' DAL . 7.9 mp -23.79 -37.99 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.624 -179.852 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.699 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -87.79 -43.8 11.6 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.906 179.787 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.676 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -86.79 -39.6 15.76 Favored 'General case' 0 CA--C 1.53 0.206 0 C-N-CA 120.979 -0.288 . . . . 0.0 111.194 -179.491 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.572 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.8 p -103.28 50.16 0.81 Allowed 'General case' 0 C--N 1.331 -0.212 0 CA-C-O 120.773 0.321 . . . . 0.0 110.47 179.89 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.424 0 CA-C-O 117.99 -1.005 . . . . 0.0 110.689 -179.928 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.684 ' O ' ' N ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.572 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -21.82 -41.81 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.631 -179.771 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.682 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.3 OUTLIER -91.29 -37.92 12.97 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.06 -0.518 . . . . 0.0 111.661 -179.792 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.684 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -88.05 -41.01 13.37 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 111.853 0.316 . . . . 0.0 111.853 -178.962 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.48 ' N ' ' O ' ' A' ' 1' ' ' DAL . 11.7 p -95.8 90.5 5.66 Favored 'General case' 0 C--N 1.332 -0.18 0 C-N-CA 120.511 -0.476 . . . . 0.0 110.568 -179.841 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.104 -0.95 . . . . 0.0 110.343 -179.996 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.679 ' O ' ' N ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.555 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -23.66 -39.43 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.577 -179.788 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.675 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -87.28 -43.2 12.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.843 179.838 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.679 ' N ' ' O ' ' A' ' 1' ' ' DAL . 31.0 mt -85.38 -44.68 12.58 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.464 -0.335 . . . . 0.0 110.996 -179.635 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.563 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.1 p -97.38 56.4 1.34 Allowed 'General case' 0 C--N 1.331 -0.216 0 C-N-CA 120.807 -0.357 . . . . 0.0 110.491 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.523 0 CA-C-O 118.007 -0.997 . . . . 0.0 110.586 -179.998 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.563 ' O ' ' C ' ' A' ' 2' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.563 ' C ' ' O ' ' A' ' 1' ' ' DAL . 5.0 mt -21.51 -74.87 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.775 -179.601 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 43.8 t -97.93 -13.08 21.38 Favored 'General case' 0 CA--C 1.534 0.364 0 N-CA-C 112.342 0.497 . . . . 0.0 112.342 -179.518 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.439 ' HB2' ' N ' ' A' ' 1' ' ' DAL . 5.9 mp -94.6 -2.05 52.16 Favored 'General case' 0 C--N 1.333 -0.129 0 C-N-CA 120.703 -0.399 . . . . 0.0 111.524 -179.263 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.506 ' N ' ' O ' ' A' ' 1' ' ' DAL . 60.2 m -110.04 60.62 0.6 Allowed 'General case' 0 C--N 1.329 -0.288 0 C-N-CA 120.682 -0.407 . . . . 0.0 110.41 179.615 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.475 0 CA-C-O 117.934 -1.031 . . . . 0.0 110.371 -179.942 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.685 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.536 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -28.18 -34.49 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.269 179.914 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.685 ' N ' ' O ' ' A' ' 1' ' ' DAL . 60.4 p -93.57 -48.51 6.33 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.159 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.495 ' C ' ' H ' ' A' ' 6' ' ' ALA . 2.1 tt -84.11 -39.77 19.09 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.72 0.295 . . . . 0.0 110.673 -179.606 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.667 ' H ' ' H ' ' A' ' 1' ' ' DAL . 61.6 m -71.4 13.39 0.24 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.439 -0.346 . . . . 0.0 110.736 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.495 ' H ' ' C ' ' A' ' 4' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.465 0 CA-C-O 118.047 -0.978 . . . . 0.0 110.566 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' DAL . . . . . 0.678 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.528 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -28.26 -34.15 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.471 -179.867 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.678 ' N ' ' O ' ' A' ' 1' ' ' DAL . 3.9 p -92.33 -54.55 3.76 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.848 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.7 tp -79.59 -41.45 27.09 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.951 -179.694 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.635 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -118.95 84.88 2.27 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 120.77 0.319 . . . . 0.0 110.71 179.913 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.464 0 CA-C-O 117.97 -1.014 . . . . 0.0 110.52 179.996 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.5 mp . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.99 0.424 . . . . 0.0 109.94 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.8 p -93.78 -49.18 5.96 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.098 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.6 tp . . . . . 0 C--N 1.332 -0.167 0 C-N-CA 120.898 -0.321 . . . . 0.0 111.327 -179.483 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.409 HD22 ' HA ' ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.932 0.396 . . . . 0.0 110.362 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -90.41 -45.92 8.68 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.835 179.733 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 21.0 mt . . . . . 0 C--O 1.233 0.19 0 CA-C-N 116.587 -0.278 . . . . 0.0 110.846 -179.771 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.814 0.34 . . . . 0.0 111.157 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.0 t -89.08 -34.58 16.71 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.123 -0.489 . . . . 0.0 112.047 -178.852 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.332 -0.191 0 C-N-CA 120.479 -0.488 . . . . 0.0 111.386 -179.164 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.852 0.358 . . . . 0.0 110.594 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -88.66 -41.33 12.68 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.482 -179.428 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' LEU . . . . . 0.431 ' H ' HD12 ' A' ' 4' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.331 -0.236 0 C-N-CA 120.858 -0.337 . . . . 0.0 111.105 -179.374 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.504 ' O ' HD13 ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.085 0 CA-C-O 120.984 0.421 . . . . 0.0 110.324 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.5 t -90.93 -46.01 8.42 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.123 -179.909 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' LEU . . . . . 0.61 HD23 ' O ' ' A' ' 4' ' ' LEU . 3.0 tt . . . . . 0 CA--C 1.53 0.203 0 C-N-CA 121.028 -0.269 . . . . 0.0 111.218 -179.418 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.4 mp . . . . . 0 C--O 1.232 0.148 0 CA-C-O 120.641 0.258 . . . . 0.0 110.92 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.72 -34.46 14.62 Favored 'General case' 0 CA--C 1.533 0.295 0 N-CA-C 112.312 0.486 . . . . 0.0 112.312 -179.044 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 4.2 tt . . . . . 0 N--CA 1.465 0.285 0 C-N-CA 120.422 -0.511 . . . . 0.0 110.81 -179.391 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.456 -0.145 0 CA-C-O 120.952 0.406 . . . . 0.0 110.235 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 p -92.25 -44.02 8.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.944 -0.571 . . . . 0.0 111.617 -179.499 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 6.8 tt . . . . . 0 C--N 1.331 -0.202 0 C-N-CA 120.924 -0.31 . . . . 0.0 110.811 -179.45 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.0 mt . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.831 0.348 . . . . 0.0 111.042 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.8 t -103.62 -53.35 2.8 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.875 -179.171 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 6.2 mp . . . . . 0 N--CA 1.462 0.168 0 C-N-CA 120.729 -0.388 . . . . 0.0 111.183 -179.222 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 4.1 mp . . . . . 0 N--CA 1.463 0.203 0 CA-C-O 120.897 0.38 . . . . 0.0 110.466 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -89.23 -44.15 10.48 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.961 179.87 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' LEU . . . . . 0.764 HD23 ' O ' ' A' ' 4' ' ' LEU . 2.2 tt . . . . . 0 C--N 1.331 -0.215 0 CA-C-N 116.597 -0.274 . . . . 0.0 111.045 -179.555 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 7.9 mp . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.869 0.366 . . . . 0.0 110.624 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -87.79 -43.8 11.6 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.906 179.787 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 CA--C 1.53 0.206 0 C-N-CA 120.979 -0.288 . . . . 0.0 111.194 -179.491 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.516 ' O ' HD13 ' A' ' 2' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.848 0.356 . . . . 0.0 110.631 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -91.29 -37.92 12.97 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.06 -0.518 . . . . 0.0 111.661 -179.792 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' LEU . . . . . 0.528 ' O ' HD13 ' A' ' 4' ' ' LEU . 0.2 OUTLIER . . . . . 0 CA--C 1.531 0.228 0 N-CA-C 111.853 0.316 . . . . 0.0 111.853 -178.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.409 HD13 ' HA ' ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.839 0.352 . . . . 0.0 110.577 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -87.28 -43.2 12.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.843 179.838 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 31.0 mt . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.464 -0.335 . . . . 0.0 110.996 -179.635 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.0 mt . . . . . 0 CA--C 1.529 0.163 0 CA-C-O 120.37 0.128 . . . . 0.0 110.775 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 43.8 t -97.93 -13.08 21.38 Favored 'General case' 0 CA--C 1.534 0.364 0 N-CA-C 112.342 0.497 . . . . 0.0 112.342 -179.518 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 5.9 mp . . . . . 0 C--N 1.333 -0.129 0 C-N-CA 120.703 -0.399 . . . . 0.0 111.524 -179.263 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.447 ' HA ' HD22 ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.86 0.362 . . . . 0.0 110.269 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 60.4 p -93.57 -48.51 6.33 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.159 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' LEU . . . . . 0.431 HD23 ' O ' ' A' ' 4' ' ' LEU . 2.1 tt . . . . . 0 C--N 1.332 -0.167 0 CA-C-O 120.72 0.295 . . . . 0.0 110.673 -179.606 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.404 HD22 ' HA ' ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.844 0.354 . . . . 0.0 110.471 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.9 p -92.33 -54.55 3.76 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.848 -179.933 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.7 tp . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.951 -179.694 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.66 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.52 ' C ' ' O ' ' A' ' 1' ' ' DAL . 5.5 mp -31.07 -31.89 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.248 -0.433 . . . . 0.0 109.94 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.66 ' N ' ' O ' ' A' ' 1' ' ' DAL . 4.8 p -93.78 -49.18 5.96 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.098 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.593 ' C ' ' H ' ' A' ' 6' ' ' ALA . 1.6 tp -88.49 -38.89 14.62 Favored 'General case' 0 C--N 1.332 -0.167 0 C-N-CA 120.898 -0.321 . . . . 0.0 111.327 -179.483 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.645 ' N ' ' O ' ' A' ' 1' ' ' DAL . 73.6 m -64.18 11.13 0.05 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 CA-C-O 120.754 0.311 . . . . 0.0 110.634 -179.835 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.593 ' H ' ' C ' ' A' ' 4' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.44 0 CA-C-O 117.916 -1.04 . . . . 0.0 110.533 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.685 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.561 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -24.52 -38.56 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.362 -179.839 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.685 ' N ' ' O ' ' A' ' 1' ' ' DAL . 1.9 t -90.41 -45.92 8.68 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.835 179.733 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.598 ' N ' ' O ' ' A' ' 1' ' ' DAL . 21.0 mt -79.5 -45.19 19.78 Favored 'General case' 0 C--O 1.233 0.19 0 CA-C-N 116.587 -0.278 . . . . 0.0 110.846 -179.771 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.571 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.0 p -97.89 45.68 1.02 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 120.898 0.38 . . . . 0.0 110.389 179.864 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.457 0 CA-C-O 117.986 -1.007 . . . . 0.0 110.647 -179.987 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.667 ' O ' ' N ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.545 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.5 OUTLIER -24.52 -53.56 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 115.805 -0.634 . . . . 0.0 111.157 -179.728 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.0 t -89.08 -34.58 16.71 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.123 -0.489 . . . . 0.0 112.047 -178.852 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.617 ' HB2' ' H2 ' ' A' ' 1' ' ' DAL . 0.4 OUTLIER -92.66 -46.45 7.58 Favored 'General case' 0 C--N 1.332 -0.191 0 C-N-CA 120.479 -0.488 . . . . 0.0 111.386 -179.164 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.667 ' N ' ' O ' ' A' ' 1' ' ' DAL . 57.3 m -51.3 -30.65 18.78 Favored 'General case' 0 C--N 1.329 -0.283 0 C-N-CA 120.88 -0.328 . . . . 0.0 110.545 -179.829 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.989 -1.005 . . . . 0.0 110.633 179.782 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.831 ' H2 ' HD12 ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.524 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.4 OUTLIER -29.4 -43.58 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.594 -179.82 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -88.66 -41.33 12.68 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.482 -179.428 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.831 HD12 ' H2 ' ' A' ' 1' ' ' DAL . 0.4 OUTLIER -90.51 -47.25 7.82 Favored 'General case' 0 C--N 1.331 -0.236 0 C-N-CA 120.858 -0.337 . . . . 0.0 111.105 -179.374 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.68 ' N ' ' O ' ' A' ' 1' ' ' DAL . 90.2 m -54.44 1.69 0.02 OUTLIER 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.402 -0.363 . . . . 0.0 110.849 -179.801 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.603 ' H ' ' C ' ' A' ' 4' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.426 0 CA-C-O 117.965 -1.017 . . . . 0.0 110.495 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.704 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.52 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -27.68 -33.5 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.044 -0.525 . . . . 0.0 110.324 -179.742 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.704 ' N ' ' O ' ' A' ' 1' ' ' DAL . 5.5 t -90.93 -46.01 8.42 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.123 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.61 HD23 ' O ' ' A' ' 4' ' ' LEU . 3.0 tt -85.72 -42.4 14.28 Favored 'General case' 0 CA--C 1.53 0.203 0 C-N-CA 121.028 -0.269 . . . . 0.0 111.218 -179.418 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.534 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.5 p -96.3 55.43 1.5 Allowed 'General case' 0 C--N 1.332 -0.178 0 C-N-CA 120.692 -0.403 . . . . 0.0 110.303 179.844 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.467 0 CA-C-O 118.038 -0.982 . . . . 0.0 110.613 -179.932 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.659 ' O ' ' N ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.4 mp -40.05 -47.46 2.3 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.92 -179.656 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.72 -34.46 14.62 Favored 'General case' 0 CA--C 1.533 0.295 0 N-CA-C 112.312 0.486 . . . . 0.0 112.312 -179.044 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.512 ' HB3' ' N ' ' A' ' 1' ' ' DAL . 4.2 tt -86.63 -42.11 13.7 Favored 'General case' 0 N--CA 1.465 0.285 0 C-N-CA 120.422 -0.511 . . . . 0.0 110.81 -179.391 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.659 ' N ' ' O ' ' A' ' 1' ' ' DAL . 21.6 m -79.63 54.08 1.72 Allowed 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 116.43 -0.35 . . . . 0.0 110.703 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.47 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.593 179.947 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.684 ' O ' ' N ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -41.17 -35.92 0.66 Allowed 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 120.952 0.406 . . . . 0.0 110.235 179.606 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.4 ' N ' ' C ' ' A' ' 1' ' ' DAL . 1.5 p -92.25 -44.02 8.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.944 -0.571 . . . . 0.0 111.617 -179.499 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.471 ' HB3' ' N ' ' A' ' 1' ' ' DAL . 6.8 tt -84.59 -43.84 14.09 Favored 'General case' 0 C--N 1.331 -0.202 0 C-N-CA 120.924 -0.31 . . . . 0.0 110.811 -179.45 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.684 ' N ' ' O ' ' A' ' 1' ' ' DAL . 3.7 m -81.87 27.02 0.48 Allowed 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.696 -179.813 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 117.963 -1.018 . . . . 0.0 110.601 179.989 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.655 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.552 ' C ' ' O ' ' A' ' 1' ' ' DAL . 5.0 mt -23.26 -40.9 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.884 -0.598 . . . . 0.0 111.042 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.655 ' N ' ' O ' ' A' ' 1' ' ' DAL . 5.8 t -103.62 -53.35 2.8 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.875 -179.171 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.465 ' HB2' ' N ' ' A' ' 1' ' ' DAL . 6.2 mp -66.87 -41.97 86.42 Favored 'General case' 0 N--CA 1.462 0.168 0 C-N-CA 120.729 -0.388 . . . . 0.0 111.183 -179.222 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -119.09 97.95 5.93 Favored 'General case' 0 C--N 1.332 -0.195 0 C-N-CA 120.639 -0.424 . . . . 0.0 110.665 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.466 0 CA-C-O 118.039 -0.982 . . . . 0.0 110.502 179.84 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.683 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.565 ' C ' ' O ' ' A' ' 1' ' ' DAL . 4.1 mp -22.44 -40.88 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.466 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.683 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -89.23 -44.15 10.48 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.961 179.87 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.764 HD23 ' O ' ' A' ' 4' ' ' LEU . 2.2 tt -81.35 -41.79 21.5 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 116.597 -0.274 . . . . 0.0 111.045 -179.555 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.579 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.2 p -103.27 67.56 0.93 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 120.84 0.352 . . . . 0.0 110.531 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.483 ' HB2' ' O ' ' A' ' 2' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.49 0 CA-C-O 118.024 -0.988 . . . . 0.0 110.642 -179.903 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.699 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.557 ' C ' ' O ' ' A' ' 1' ' ' DAL . 7.9 mp -23.79 -37.99 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.624 -179.852 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.699 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -87.79 -43.8 11.6 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.906 179.787 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.676 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -86.79 -39.6 15.76 Favored 'General case' 0 CA--C 1.53 0.206 0 C-N-CA 120.979 -0.288 . . . . 0.0 111.194 -179.491 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.572 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.8 p -103.28 50.16 0.81 Allowed 'General case' 0 C--N 1.331 -0.212 0 CA-C-O 120.773 0.321 . . . . 0.0 110.47 179.89 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.468 ' HB2' ' O ' ' A' ' 2' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.424 0 CA-C-O 117.99 -1.005 . . . . 0.0 110.689 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.684 ' O ' ' N ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.572 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -21.82 -41.81 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.631 -179.771 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.682 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.3 OUTLIER -91.29 -37.92 12.97 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.06 -0.518 . . . . 0.0 111.661 -179.792 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.684 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -88.05 -41.01 13.37 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 111.853 0.316 . . . . 0.0 111.853 -178.962 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.48 ' N ' ' O ' ' A' ' 1' ' ' DAL . 11.7 p -95.8 90.5 5.66 Favored 'General case' 0 C--N 1.332 -0.18 0 C-N-CA 120.511 -0.476 . . . . 0.0 110.568 -179.841 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.104 -0.95 . . . . 0.0 110.343 -179.996 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.679 ' O ' ' N ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.555 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -23.66 -39.43 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.577 -179.788 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.675 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -87.28 -43.2 12.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.843 179.838 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.679 ' N ' ' O ' ' A' ' 1' ' ' DAL . 31.0 mt -85.38 -44.68 12.58 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.464 -0.335 . . . . 0.0 110.996 -179.635 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.563 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.1 p -97.38 56.4 1.34 Allowed 'General case' 0 C--N 1.331 -0.216 0 C-N-CA 120.807 -0.357 . . . . 0.0 110.491 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.523 0 CA-C-O 118.007 -0.997 . . . . 0.0 110.586 -179.998 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.799 ' H2 ' ' HB2' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.563 ' C ' ' O ' ' A' ' 1' ' ' DAL . 5.0 mt -21.51 -74.87 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.775 -179.601 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 43.8 t -97.93 -13.08 21.38 Favored 'General case' 0 CA--C 1.534 0.364 0 N-CA-C 112.342 0.497 . . . . 0.0 112.342 -179.518 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.799 ' HB2' ' H2 ' ' A' ' 1' ' ' DAL . 5.9 mp -94.6 -2.05 52.16 Favored 'General case' 0 C--N 1.333 -0.129 0 C-N-CA 120.703 -0.399 . . . . 0.0 111.524 -179.263 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.506 ' N ' ' O ' ' A' ' 1' ' ' DAL . 60.2 m -110.04 60.62 0.6 Allowed 'General case' 0 C--N 1.329 -0.288 0 C-N-CA 120.682 -0.407 . . . . 0.0 110.41 179.615 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.475 0 CA-C-O 117.934 -1.031 . . . . 0.0 110.371 -179.942 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.685 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.536 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -28.18 -34.49 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.269 179.914 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.685 ' N ' ' O ' ' A' ' 1' ' ' DAL . 60.4 p -93.57 -48.51 6.33 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.159 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.473 ' C ' ' H ' ' A' ' 6' ' ' ALA . 2.1 tt -84.11 -39.77 19.09 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.72 0.295 . . . . 0.0 110.673 -179.606 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.645 ' N ' ' O ' ' A' ' 1' ' ' DAL . 61.6 m -71.4 13.39 0.24 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.439 -0.346 . . . . 0.0 110.736 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.473 ' H ' ' C ' ' A' ' 4' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.465 0 CA-C-O 118.047 -0.978 . . . . 0.0 110.566 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' DAL . . . . . 0.678 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.528 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -28.26 -34.15 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.471 -179.867 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.678 ' N ' ' O ' ' A' ' 1' ' ' DAL . 3.9 p -92.33 -54.55 3.76 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.848 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.7 tp -79.59 -41.45 27.09 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.951 -179.694 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.635 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -118.95 84.88 2.27 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 120.77 0.319 . . . . 0.0 110.71 179.913 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.464 0 CA-C-O 117.97 -1.014 . . . . 0.0 110.52 179.996 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.5 mp . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.99 0.424 . . . . 0.0 109.94 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.8 p -93.78 -49.18 5.96 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.098 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.6 tp . . . . . 0 C--N 1.332 -0.167 0 C-N-CA 120.898 -0.321 . . . . 0.0 111.327 -179.483 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.409 HD22 ' HA ' ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.932 0.396 . . . . 0.0 110.362 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -90.41 -45.92 8.68 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.835 179.733 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 21.0 mt . . . . . 0 C--O 1.233 0.19 0 CA-C-N 116.587 -0.278 . . . . 0.0 110.846 -179.771 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.814 0.34 . . . . 0.0 111.157 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.0 t -89.08 -34.58 16.71 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.123 -0.489 . . . . 0.0 112.047 -178.852 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.332 -0.191 0 C-N-CA 120.479 -0.488 . . . . 0.0 111.386 -179.164 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.852 0.358 . . . . 0.0 110.594 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -88.66 -41.33 12.68 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.482 -179.428 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . 0.431 ' H ' HD12 ' A' ' 4' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.331 -0.236 0 C-N-CA 120.858 -0.337 . . . . 0.0 111.105 -179.374 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.504 ' O ' HD13 ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.085 0 CA-C-O 120.984 0.421 . . . . 0.0 110.324 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.5 t -90.93 -46.01 8.42 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.123 -179.909 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . 0.61 HD23 ' O ' ' A' ' 4' ' ' LEU . 3.0 tt . . . . . 0 CA--C 1.53 0.203 0 C-N-CA 121.028 -0.269 . . . . 0.0 111.218 -179.418 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.4 mp . . . . . 0 C--O 1.232 0.148 0 CA-C-O 120.641 0.258 . . . . 0.0 110.92 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.72 -34.46 14.62 Favored 'General case' 0 CA--C 1.533 0.295 0 N-CA-C 112.312 0.486 . . . . 0.0 112.312 -179.044 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 4.2 tt . . . . . 0 N--CA 1.465 0.285 0 C-N-CA 120.422 -0.511 . . . . 0.0 110.81 -179.391 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.456 -0.145 0 CA-C-O 120.952 0.406 . . . . 0.0 110.235 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 p -92.25 -44.02 8.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.944 -0.571 . . . . 0.0 111.617 -179.499 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 6.8 tt . . . . . 0 C--N 1.331 -0.202 0 C-N-CA 120.924 -0.31 . . . . 0.0 110.811 -179.45 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.0 mt . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.831 0.348 . . . . 0.0 111.042 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.8 t -103.62 -53.35 2.8 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.875 -179.171 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 6.2 mp . . . . . 0 N--CA 1.462 0.168 0 C-N-CA 120.729 -0.388 . . . . 0.0 111.183 -179.222 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 4.1 mp . . . . . 0 N--CA 1.463 0.203 0 CA-C-O 120.897 0.38 . . . . 0.0 110.466 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -89.23 -44.15 10.48 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.961 179.87 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . 0.764 HD23 ' O ' ' A' ' 4' ' ' LEU . 2.2 tt . . . . . 0 C--N 1.331 -0.215 0 CA-C-N 116.597 -0.274 . . . . 0.0 111.045 -179.555 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 7.9 mp . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.869 0.366 . . . . 0.0 110.624 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -87.79 -43.8 11.6 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.906 179.787 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 CA--C 1.53 0.206 0 C-N-CA 120.979 -0.288 . . . . 0.0 111.194 -179.491 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.516 ' O ' HD13 ' A' ' 2' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.848 0.356 . . . . 0.0 110.631 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -91.29 -37.92 12.97 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.06 -0.518 . . . . 0.0 111.661 -179.792 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . 0.528 ' O ' HD13 ' A' ' 4' ' ' LEU . 0.2 OUTLIER . . . . . 0 CA--C 1.531 0.228 0 N-CA-C 111.853 0.316 . . . . 0.0 111.853 -178.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.409 HD13 ' HA ' ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.839 0.352 . . . . 0.0 110.577 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -87.28 -43.2 12.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.843 179.838 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 31.0 mt . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.464 -0.335 . . . . 0.0 110.996 -179.635 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.0 mt . . . . . 0 CA--C 1.529 0.163 0 CA-C-O 120.37 0.128 . . . . 0.0 110.775 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 43.8 t -97.93 -13.08 21.38 Favored 'General case' 0 CA--C 1.534 0.364 0 N-CA-C 112.342 0.497 . . . . 0.0 112.342 -179.518 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 5.9 mp . . . . . 0 C--N 1.333 -0.129 0 C-N-CA 120.703 -0.399 . . . . 0.0 111.524 -179.263 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.447 ' HA ' HD22 ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.86 0.362 . . . . 0.0 110.269 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 60.4 p -93.57 -48.51 6.33 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.159 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . 0.431 HD23 ' O ' ' A' ' 4' ' ' LEU . 2.1 tt . . . . . 0 C--N 1.332 -0.167 0 CA-C-O 120.72 0.295 . . . . 0.0 110.673 -179.606 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.404 HD22 ' HA ' ' A' ' 2' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.844 0.354 . . . . 0.0 110.471 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.9 p -92.33 -54.55 3.76 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.848 -179.933 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.7 tp . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.951 -179.694 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.66 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.52 ' C ' ' O ' ' A' ' 1' ' ' DAL . 5.5 mp -31.07 -31.89 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.248 -0.433 . . . . 0.0 109.94 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.66 ' N ' ' O ' ' A' ' 1' ' ' DAL . 4.8 p -93.78 -49.18 5.96 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.098 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.593 ' C ' ' H ' ' A' ' 6' ' ' ALA . 1.6 tp -88.49 -38.89 14.62 Favored 'General case' 0 C--N 1.332 -0.167 0 C-N-CA 120.898 -0.321 . . . . 0.0 111.327 -179.483 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.645 ' N ' ' O ' ' A' ' 1' ' ' DAL . 73.6 m -64.18 11.13 0.05 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 CA-C-O 120.754 0.311 . . . . 0.0 110.634 -179.835 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.593 ' H ' ' C ' ' A' ' 4' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.44 0 CA-C-O 117.916 -1.04 . . . . 0.0 110.533 179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.685 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.561 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -24.52 -38.56 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.362 -179.839 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.685 ' N ' ' O ' ' A' ' 1' ' ' DAL . 1.9 t -90.41 -45.92 8.68 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.835 179.733 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.598 ' N ' ' O ' ' A' ' 1' ' ' DAL . 21.0 mt -79.5 -45.19 19.78 Favored 'General case' 0 C--O 1.233 0.19 0 CA-C-N 116.587 -0.278 . . . . 0.0 110.846 -179.771 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.571 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.0 p -97.89 45.68 1.02 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 120.898 0.38 . . . . 0.0 110.389 179.864 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.457 0 CA-C-O 117.986 -1.007 . . . . 0.0 110.647 -179.987 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.667 ' O ' ' N ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.545 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.5 OUTLIER -24.52 -53.56 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 115.805 -0.634 . . . . 0.0 111.157 -179.728 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.0 t -89.08 -34.58 16.71 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.123 -0.489 . . . . 0.0 112.047 -178.852 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.617 ' HB2' ' H2 ' ' A' ' 1' ' ' DAL . 0.4 OUTLIER -92.66 -46.45 7.58 Favored 'General case' 0 C--N 1.332 -0.191 0 C-N-CA 120.479 -0.488 . . . . 0.0 111.386 -179.164 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.667 ' N ' ' O ' ' A' ' 1' ' ' DAL . 57.3 m -51.3 -30.65 18.78 Favored 'General case' 0 C--N 1.329 -0.283 0 C-N-CA 120.88 -0.328 . . . . 0.0 110.545 -179.829 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.989 -1.005 . . . . 0.0 110.633 179.782 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.831 ' H2 ' HD12 ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.524 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.4 OUTLIER -29.4 -43.58 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.594 -179.82 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -88.66 -41.33 12.68 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.482 -179.428 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.831 HD12 ' H2 ' ' A' ' 1' ' ' DAL . 0.4 OUTLIER -90.51 -47.25 7.82 Favored 'General case' 0 C--N 1.331 -0.236 0 C-N-CA 120.858 -0.337 . . . . 0.0 111.105 -179.374 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.68 ' N ' ' O ' ' A' ' 1' ' ' DAL . 90.2 m -54.44 1.69 0.02 OUTLIER 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.402 -0.363 . . . . 0.0 110.849 -179.801 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.603 ' H ' ' C ' ' A' ' 4' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.426 0 CA-C-O 117.965 -1.017 . . . . 0.0 110.495 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.704 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.52 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -27.68 -33.5 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.044 -0.525 . . . . 0.0 110.324 -179.742 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.704 ' N ' ' O ' ' A' ' 1' ' ' DAL . 5.5 t -90.93 -46.01 8.42 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.123 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.61 HD23 ' O ' ' A' ' 4' ' ' LEU . 3.0 tt -85.72 -42.4 14.28 Favored 'General case' 0 CA--C 1.53 0.203 0 C-N-CA 121.028 -0.269 . . . . 0.0 111.218 -179.418 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.534 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.5 p -96.3 55.43 1.5 Allowed 'General case' 0 C--N 1.332 -0.178 0 C-N-CA 120.692 -0.403 . . . . 0.0 110.303 179.844 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.467 0 CA-C-O 118.038 -0.982 . . . . 0.0 110.613 -179.932 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.659 ' O ' ' N ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 5.4 mp -40.05 -47.46 2.3 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.92 -179.656 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -91.72 -34.46 14.62 Favored 'General case' 0 CA--C 1.533 0.295 0 N-CA-C 112.312 0.486 . . . . 0.0 112.312 -179.044 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.512 ' HB3' ' N ' ' A' ' 1' ' ' DAL . 4.2 tt -86.63 -42.11 13.7 Favored 'General case' 0 N--CA 1.465 0.285 0 C-N-CA 120.422 -0.511 . . . . 0.0 110.81 -179.391 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.659 ' N ' ' O ' ' A' ' 1' ' ' DAL . 21.6 m -79.63 54.08 1.72 Allowed 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 116.43 -0.35 . . . . 0.0 110.703 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.47 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.593 179.947 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.684 ' O ' ' N ' ' A' ' 5' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -41.17 -35.92 0.66 Allowed 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 120.952 0.406 . . . . 0.0 110.235 179.606 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.4 ' N ' ' C ' ' A' ' 1' ' ' DAL . 1.5 p -92.25 -44.02 8.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.944 -0.571 . . . . 0.0 111.617 -179.499 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.471 ' HB3' ' N ' ' A' ' 1' ' ' DAL . 6.8 tt -84.59 -43.84 14.09 Favored 'General case' 0 C--N 1.331 -0.202 0 C-N-CA 120.924 -0.31 . . . . 0.0 110.811 -179.45 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.684 ' N ' ' O ' ' A' ' 1' ' ' DAL . 3.7 m -81.87 27.02 0.48 Allowed 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.696 -179.813 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 117.963 -1.018 . . . . 0.0 110.601 179.989 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.655 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.552 ' C ' ' O ' ' A' ' 1' ' ' DAL . 5.0 mt -23.26 -40.9 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.884 -0.598 . . . . 0.0 111.042 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.655 ' N ' ' O ' ' A' ' 1' ' ' DAL . 5.8 t -103.62 -53.35 2.8 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.875 -179.171 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.465 ' HB2' ' N ' ' A' ' 1' ' ' DAL . 6.2 mp -66.87 -41.97 86.42 Favored 'General case' 0 N--CA 1.462 0.168 0 C-N-CA 120.729 -0.388 . . . . 0.0 111.183 -179.222 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -119.09 97.95 5.93 Favored 'General case' 0 C--N 1.332 -0.195 0 C-N-CA 120.639 -0.424 . . . . 0.0 110.665 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.466 0 CA-C-O 118.039 -0.982 . . . . 0.0 110.502 179.84 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.683 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.565 ' C ' ' O ' ' A' ' 1' ' ' DAL . 4.1 mp -22.44 -40.88 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.466 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.683 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -89.23 -44.15 10.48 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.961 179.87 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.764 HD23 ' O ' ' A' ' 4' ' ' LEU . 2.2 tt -81.35 -41.79 21.5 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 116.597 -0.274 . . . . 0.0 111.045 -179.555 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.579 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.2 p -103.27 67.56 0.93 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 120.84 0.352 . . . . 0.0 110.531 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.483 ' HB2' ' O ' ' A' ' 2' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.49 0 CA-C-O 118.024 -0.988 . . . . 0.0 110.642 -179.903 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.699 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.557 ' C ' ' O ' ' A' ' 1' ' ' DAL . 7.9 mp -23.79 -37.99 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.624 -179.852 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.699 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -87.79 -43.8 11.6 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.906 179.787 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.676 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -86.79 -39.6 15.76 Favored 'General case' 0 CA--C 1.53 0.206 0 C-N-CA 120.979 -0.288 . . . . 0.0 111.194 -179.491 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.572 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.8 p -103.28 50.16 0.81 Allowed 'General case' 0 C--N 1.331 -0.212 0 CA-C-O 120.773 0.321 . . . . 0.0 110.47 179.89 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.468 ' HB2' ' O ' ' A' ' 2' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.424 0 CA-C-O 117.99 -1.005 . . . . 0.0 110.689 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.684 ' O ' ' N ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.572 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -21.82 -41.81 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.631 -179.771 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.682 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.3 OUTLIER -91.29 -37.92 12.97 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.06 -0.518 . . . . 0.0 111.661 -179.792 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.684 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -88.05 -41.01 13.37 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 111.853 0.316 . . . . 0.0 111.853 -178.962 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.48 ' N ' ' O ' ' A' ' 1' ' ' DAL . 11.7 p -95.8 90.5 5.66 Favored 'General case' 0 C--N 1.332 -0.18 0 C-N-CA 120.511 -0.476 . . . . 0.0 110.568 -179.841 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.478 0 CA-C-O 118.104 -0.95 . . . . 0.0 110.343 -179.996 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.679 ' O ' ' N ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.555 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -23.66 -39.43 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.577 -179.788 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.675 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.1 OUTLIER -87.28 -43.2 12.35 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.843 179.838 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.679 ' N ' ' O ' ' A' ' 1' ' ' DAL . 31.0 mt -85.38 -44.68 12.58 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.464 -0.335 . . . . 0.0 110.996 -179.635 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.563 ' N ' ' O ' ' A' ' 1' ' ' DAL . 26.1 p -97.38 56.4 1.34 Allowed 'General case' 0 C--N 1.331 -0.216 0 C-N-CA 120.807 -0.357 . . . . 0.0 110.491 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.523 0 CA-C-O 118.007 -0.997 . . . . 0.0 110.586 -179.998 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.799 ' H2 ' ' HB2' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.563 ' C ' ' O ' ' A' ' 1' ' ' DAL . 5.0 mt -21.51 -74.87 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.775 -179.601 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 43.8 t -97.93 -13.08 21.38 Favored 'General case' 0 CA--C 1.534 0.364 0 N-CA-C 112.342 0.497 . . . . 0.0 112.342 -179.518 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.799 ' HB2' ' H2 ' ' A' ' 1' ' ' DAL . 5.9 mp -94.6 -2.05 52.16 Favored 'General case' 0 C--N 1.333 -0.129 0 C-N-CA 120.703 -0.399 . . . . 0.0 111.524 -179.263 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.506 ' N ' ' O ' ' A' ' 1' ' ' DAL . 60.2 m -110.04 60.62 0.6 Allowed 'General case' 0 C--N 1.329 -0.288 0 C-N-CA 120.682 -0.407 . . . . 0.0 110.41 179.615 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.475 0 CA-C-O 117.934 -1.031 . . . . 0.0 110.371 -179.942 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.685 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.536 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -28.18 -34.49 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.313 -0.403 . . . . 0.0 110.269 179.914 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.685 ' N ' ' O ' ' A' ' 1' ' ' DAL . 60.4 p -93.57 -48.51 6.33 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.159 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.473 ' C ' ' H ' ' A' ' 6' ' ' ALA . 2.1 tt -84.11 -39.77 19.09 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.72 0.295 . . . . 0.0 110.673 -179.606 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.645 ' N ' ' O ' ' A' ' 1' ' ' DAL . 61.6 m -71.4 13.39 0.24 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.439 -0.346 . . . . 0.0 110.736 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.473 ' H ' ' C ' ' A' ' 4' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.465 0 CA-C-O 118.047 -0.978 . . . . 0.0 110.566 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' DAL . . . . . 0.678 ' O ' ' N ' ' A' ' 3' ' ' SER . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.528 ' C ' ' O ' ' A' ' 1' ' ' DAL . 0.2 OUTLIER -28.26 -34.15 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.471 -179.867 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.678 ' N ' ' O ' ' A' ' 1' ' ' DAL . 3.9 p -92.33 -54.55 3.76 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.848 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.7 tp -79.59 -41.45 27.09 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.36 -0.382 . . . . 0.0 110.951 -179.694 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.635 ' N ' ' O ' ' A' ' 1' ' ' DAL . 0.0 OUTLIER -118.95 84.88 2.27 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 120.77 0.319 . . . . 0.0 110.71 179.913 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.22 -0.464 0 CA-C-O 117.97 -1.014 . . . . 0.0 110.52 179.996 . . . . . . . . 0 0 . 1 stop_ save_