data_1yl9_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 1yl9 _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 ' 3' ' ' CYS . . . . . . . . . . . . . 12.5 m . . . . . 0 N--CA 1.451 -0.384 0 CA-C-O 121.575 0.703 . . . . 1.35 110.397 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 10.4 t80 . . . . . 0 N--CA 1.444 -0.744 0 N-CA-C 107.694 -1.225 . . . . 3.28 107.694 -167.251 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 17.9 mmtp . . . . . 0 C--O 1.224 -0.283 0 N-CA-C 112.53 0.567 . . . . 1.78 112.53 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.2 t -64.23 -29.99 71.07 Favored 'General case' 0 C--O 1.225 -0.214 0 C-N-CA 123.847 0.859 . . . . 1.38 111.842 177.496 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 95.5 m 24.39 72.99 0.03 OUTLIER 'General case' 0 C--N 1.339 0.136 0 C-N-CA 128.979 2.911 . . . . 0.41 111.729 179.616 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 12.8 p . . . . . 0 C--O 1.252 1.211 0 O-C-N 125.498 1.749 . . . . 1.55 113.176 -166.237 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.425 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.8 m . . . . . 0 N--CA 1.455 -0.218 0 CA-C-O 121.761 0.791 . . . . 1.35 110.56 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.1 t80 . . . . . 0 N--CA 1.446 -0.638 0 N-CA-C 107.751 -1.203 . . . . 3.25 107.751 -171.28 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.1 mmtp . . . . . 0 C--O 1.224 -0.244 0 N-CA-C 112.49 0.552 . . . . 1.97 112.49 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.1 t -60.14 -44.73 94.72 Favored 'General case' 0 N--CA 1.454 -0.238 0 C-N-CA 122.746 0.418 . . . . 1.37 110.388 178.407 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.425 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 74.2 m 41.37 68.0 0.49 Allowed 'General case' 0 CA--C 1.52 -0.186 0 C-N-CA 127.228 2.211 . . . . 0.47 110.135 -179.4 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 70.4 p . . . . . 0 C--O 1.249 1.058 0 CA-C-O 116.351 -1.785 . . . . 1.91 114.37 -164.489 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 12.3 m . . . . . 0 C--O 1.232 0.184 0 CA-C-O 121.679 0.752 . . . . 1.33 110.538 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 19.8 t80 . . . . . 0 N--CA 1.446 -0.659 0 N-CA-C 107.854 -1.165 . . . . 3.01 107.854 -169.527 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 29.5 mmtp . . . . . 0 C--O 1.225 -0.197 0 N-CA-C 113.079 0.77 . . . . 2.25 113.079 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.3 t -59.3 -42.04 90.41 Favored 'General case' 0 CA--C 1.531 0.234 0 N-CA-C 110.024 -0.361 . . . . 1.54 110.024 175.472 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 93.2 m 39.75 67.52 0.46 Allowed 'General case' 0 CA--C 1.518 -0.286 0 C-N-CA 127.663 2.385 . . . . 0.46 110.807 177.278 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 11.3 p . . . . . 0 C--O 1.251 1.177 0 O-C-N 125.972 2.045 . . . . 1.57 112.588 -170.929 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 33.3 m . . . . . 0 N--CA 1.454 -0.232 0 CA-C-O 121.635 0.731 . . . . 1.35 110.574 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.7 t80 . . . . . 0 N--CA 1.447 -0.621 0 N-CA-C 107.802 -1.184 . . . . 3.21 107.802 -171.116 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.2 mmtp . . . . . 0 C--O 1.225 -0.223 0 N-CA-C 112.759 0.651 . . . . 2.04 112.759 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.2 t -60.4 -45.15 94.6 Favored 'General case' 0 N--CA 1.454 -0.263 0 C-N-CA 123.416 0.686 . . . . 1.39 110.199 177.569 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 96.3 m 41.38 70.48 0.26 Allowed 'General case' 0 CA--C 1.52 -0.177 0 C-N-CA 127.199 2.199 . . . . 0.45 110.659 179.116 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 23.4 p . . . . . 0 C--O 1.253 1.27 0 O-C-N 126.16 2.163 . . . . 1.58 113.712 -168.414 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 30.2 m . . . . . 0 CA--C 1.53 0.194 0 CA-C-O 121.602 0.715 . . . . 1.39 110.545 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.7 t80 . . . . . 0 N--CA 1.447 -0.621 0 N-CA-C 107.686 -1.227 . . . . 3.41 107.686 -171.877 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 2.1 mmtp . . . . . 0 C--O 1.224 -0.247 0 N-CA-C 112.876 0.695 . . . . 1.92 112.876 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.8 t -59.38 -41.88 90.38 Favored 'General case' 0 CA--C 1.532 0.256 0 C-N-CA 122.65 0.38 . . . . 1.47 110.367 175.029 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 87.4 m 35.72 66.41 0.35 Allowed 'General case' 0 CA--C 1.52 -0.195 0 C-N-CA 127.449 2.299 . . . . 0.36 111.105 -177.42 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 73.7 p . . . . . 0 C--O 1.249 1.056 0 CA-C-N 113.989 -1.459 . . . . 1.87 112.461 -163.125 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 9.0 m . . . . . 0 CA--C 1.53 0.209 0 CA-C-O 121.678 0.751 . . . . 1.34 110.603 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 t80 . . . . . 0 N--CA 1.447 -0.605 0 N-CA-C 107.836 -1.172 . . . . 3.36 107.836 -169.708 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 29.9 mmtp . . . . . 0 C--O 1.224 -0.252 0 N-CA-C 112.96 0.726 . . . . 2.41 112.96 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 t -59.77 -41.73 91.74 Favored 'General case' 0 CA--C 1.535 0.397 0 N-CA-C 109.71 -0.478 . . . . 1.49 109.71 173.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 67.0 m 39.99 60.09 1.8 Allowed 'General case' 0 CA--C 1.519 -0.215 0 C-N-CA 127.697 2.399 . . . . 0.46 111.668 177.379 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 62.9 p . . . . . 0 C--O 1.248 1.024 0 O-C-N 125.385 1.678 . . . . 1.89 112.156 -159.746 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 33.1 m . . . . . 0 CA--C 1.53 0.179 0 CA-C-O 121.533 0.683 . . . . 1.38 110.935 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.444 -0.751 0 N-CA-C 106.701 -1.592 . . . . 3.09 106.701 -172.462 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 17.7 mmtp . . . . . 0 C--O 1.226 -0.173 0 N-CA-C 112.077 0.399 . . . . 1.82 112.077 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 7.9 t -63.66 -30.01 71.17 Favored 'General case' 0 C--O 1.226 -0.174 0 CA-C-O 118.272 -0.87 . . . . 1.39 111.919 175.866 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 87.3 m 23.7 69.17 0.03 OUTLIER 'General case' 0 CA--C 1.519 -0.226 0 C-N-CA 128.677 2.791 . . . . 0.37 111.837 -176.495 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 72.6 p . . . . . 0 C--O 1.251 1.184 0 CA-C-O 115.437 -2.22 . . . . 2.18 111.281 -165.284 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.5 t . . . . . 0 N--CA 1.457 -0.1 0 CA-C-O 122.284 1.04 . . . . 1.81 111.067 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.4 t80 . . . . . 0 N--CA 1.445 -0.69 0 N-CA-C 107.345 -1.354 . . . . 3.07 107.345 -176.647 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 47.3 mmtt . . . . . 0 C--O 1.225 -0.209 0 N-CA-C 112.777 0.658 . . . . 2.63 112.777 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.4 t -63.23 -39.99 96.19 Favored 'General case' 0 CA--C 1.536 0.442 0 CA-C-O 119.058 -0.496 . . . . 1.57 111.022 176.412 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 7.6 m 34.85 64.94 0.39 Allowed 'General case' 0 C--N 1.344 0.346 0 C-N-CA 126.946 2.098 . . . . 0.45 111.451 177.777 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 70.7 p . . . . . 0 C--O 1.252 1.233 0 CA-C-O 116.912 -1.518 . . . . 2.33 114.635 -154.63 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 t . . . . . 0 C--O 1.227 -0.102 0 CA-C-O 122.089 0.947 . . . . 1.79 110.97 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.0 t80 . . . . . 0 N--CA 1.443 -0.777 0 N-CA-C 107.475 -1.306 . . . . 3.04 107.475 -176.413 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 63.0 mmtt . . . . . 0 C--O 1.225 -0.198 0 N-CA-C 112.717 0.636 . . . . 2.5 112.717 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.6 t -62.3 -39.25 92.4 Favored 'General case' 0 C--O 1.224 -0.247 0 CA-C-O 118.212 -0.899 . . . . 1.52 111.277 175.201 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 14.2 m 31.99 71.99 0.08 Allowed 'General case' 0 C--N 1.343 0.29 0 C-N-CA 127.013 2.125 . . . . 0.46 110.962 -178.844 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 7.3 p . . . . . 0 C--O 1.246 0.876 0 C-N-CA 126.038 1.735 . . . . 2.17 112.44 -169.05 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 t . . . . . 0 C--O 1.227 -0.099 0 CA-C-O 122.211 1.005 . . . . 1.8 110.745 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 33.7 t80 . . . . . 0 N--CA 1.444 -0.734 0 N-CA-C 107.333 -1.358 . . . . 3.23 107.333 -176.757 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 25.4 mmtp . . . . . 0 C--O 1.225 -0.226 0 N-CA-C 112.864 0.69 . . . . 2.51 112.864 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.5 t -61.03 -40.74 94.73 Favored 'General case' 0 CA--C 1.533 0.292 0 CA-C-O 118.676 -0.678 . . . . 1.79 110.788 173.55 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 10.1 m 32.28 71.01 0.09 Allowed 'General case' 0 C--N 1.343 0.315 0 C-N-CA 127.06 2.144 . . . . 0.49 110.936 -179.728 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 5.6 p . . . . . 0 C--O 1.253 1.275 0 CA-C-O 115.957 -1.973 . . . . 1.7 112.718 -167.306 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.6 t . . . . . 0 N--CA 1.446 -0.634 0 CA-C-O 122.194 0.997 . . . . 1.68 110.334 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 49.9 t80 . . . . . 0 N--CA 1.444 -0.729 0 C-N-CA 126.087 1.755 . . . . 3.61 106.822 -168.169 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 18.1 mmtp . . . . . 0 N--CA 1.464 0.263 0 N-CA-C 113.946 1.091 . . . . 2.55 113.946 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.2 t -67.28 -38.2 84.68 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-O 119.148 -0.453 . . . . 1.4 111.457 176.79 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 22.2 m 31.53 71.22 0.08 Allowed 'General case' 0 N--CA 1.466 0.346 0 C-N-CA 126.893 2.077 . . . . 0.58 110.861 -170.647 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 67.2 p . . . . . 0 C--O 1.251 1.15 0 CA-C-O 116.635 -1.65 . . . . 2.19 114.131 -166.36 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.7 t . . . . . 0 N--CA 1.446 -0.641 0 CA-C-O 121.817 0.818 . . . . 1.79 110.358 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 44.8 t80 . . . . . 0 N--CA 1.447 -0.597 0 CA-C-O 123.461 1.6 . . . . 3.41 106.859 -167.756 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 52.2 mmtt . . . . . 0 N--CA 1.464 0.242 0 N-CA-C 114.097 1.147 . . . . 2.29 114.097 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.0 t -67.2 -28.02 67.74 Favored 'General case' 0 N--CA 1.449 -0.5 0 CA-C-O 117.409 -1.282 . . . . 1.79 112.504 176.089 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.8 m 26.21 71.97 0.04 OUTLIER 'General case' 0 C--N 1.344 0.33 0 C-N-CA 127.647 2.379 . . . . 0.54 111.22 -176.005 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 30.6 p . . . . . 0 C--O 1.251 1.154 0 CA-C-O 115.433 -2.222 . . . . 1.72 113.26 -169.25 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 t . . . . . 0 N--CA 1.443 -0.783 0 CA-C-O 121.908 0.861 . . . . 1.71 110.774 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.9 t80 . . . . . 0 N--CA 1.446 -0.628 0 CA-C-O 123.405 1.574 . . . . 3.54 107.283 -171.339 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.9 mmtp . . . . . 0 C--O 1.224 -0.283 0 N-CA-C 113.388 0.884 . . . . 2.27 113.388 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.5 t -64.78 -38.82 92.26 Favored 'General case' 0 N--CA 1.454 -0.254 0 CA-C-N 117.961 0.346 . . . . 1.47 110.758 174.081 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 10.6 m 33.25 69.91 0.12 Allowed 'General case' 0 C--N 1.342 0.267 0 C-N-CA 126.517 1.927 . . . . 0.52 110.654 -173.14 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 65.6 p . . . . . 0 C--O 1.253 1.265 0 CA-C-O 116.296 -1.812 . . . . 2.12 113.187 -165.539 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 45.5 m . . . . . 0 N--CA 1.45 -0.446 0 CA-C-O 121.145 0.498 . . . . 1.33 110.919 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.444 -0.731 0 N-CA-C 106.57 -1.641 . . . . 3.38 106.57 -178.88 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 25.8 mmtp . . . . . 0 C--O 1.225 -0.202 0 N-CA-C 113.082 0.771 . . . . 1.84 113.082 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.8 t -57.16 -43.12 82.24 Favored 'General case' 0 CA--C 1.536 0.425 0 CA-C-N 118.312 0.506 . . . . 1.69 109.829 172.554 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 71.5 m 43.65 62.84 1.76 Allowed 'General case' 0 N--CA 1.454 -0.273 0 C-N-CA 127.616 2.366 . . . . 0.5 110.561 -179.842 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 5.8 t . . . . . 0 C--O 1.253 1.238 0 CA-C-N 113.636 -1.62 . . . . 4.58 107.739 -166.242 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.434 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 38.6 m . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 121.794 0.807 . . . . 1.32 110.487 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 24.3 t80 . . . . . 0 N--CA 1.446 -0.642 0 N-CA-C 107.868 -1.16 . . . . 3.31 107.868 -172.223 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 13.1 mmtp . . . . . 0 C--O 1.225 -0.196 0 N-CA-C 112.914 0.709 . . . . 2.01 112.914 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.1 t -59.11 -31.97 69.41 Favored 'General case' 0 C--O 1.225 -0.205 0 CA-C-O 118.677 -0.678 . . . . 1.43 112.222 177.529 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.434 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 82.8 m 26.31 67.35 0.06 Allowed 'General case' 0 N--CA 1.455 -0.223 0 C-N-CA 128.929 2.892 . . . . 0.38 111.075 -176.185 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . 0.307 7.3 t . . . . . 0 C--O 1.253 1.264 0 O-C-N 124.489 1.118 . . . . 3.31 112.423 -164.36 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 t . . . . . 0 CA--C 1.518 -0.262 0 CA-C-O 122.943 1.354 . . . . 1.71 109.332 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.1 t80 . . . . . 0 N--CA 1.445 -0.714 0 CA-C-N 113.763 -1.562 . . . . 3.76 107.008 -175.306 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 35.6 mmtm . . . . . 0 C--O 1.225 -0.204 0 N-CA-C 113.404 0.891 . . . . 2.99 113.404 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.2 t -65.1 -39.84 93.72 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-O 118.066 -0.968 . . . . 1.52 111.947 176.126 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.2 m 32.72 72.07 0.08 Allowed 'General case' 0 C--N 1.343 0.305 0 C-N-CA 127.105 2.162 . . . . 0.47 111.309 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 6.2 p . . . . . 0 C--O 1.251 1.175 0 CA-C-O 116.477 -1.725 . . . . 1.82 113.896 -164.348 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 23.3 m . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.287 -0.634 . . . . 1.53 109.287 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 40.5 t80 . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 122.586 1.184 . . . . 3.51 107.87 -175.704 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 19.7 mmtp . . . . . 0 C--O 1.224 -0.255 0 N-CA-C 112.872 0.693 . . . . 2.1 112.872 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 7.3 t -59.51 -46.61 88.35 Favored 'General case' 0 N--CA 1.453 -0.305 0 N-CA-C 109.348 -0.612 . . . . 1.83 109.348 169.776 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 68.6 m 33.85 65.47 0.29 Allowed 'General case' 0 N--CA 1.454 -0.262 0 C-N-CA 125.891 1.677 . . . . 0.41 110.525 -172.297 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 t . . . . . 0 C--O 1.249 1.076 0 N-CA-C 106.091 -1.818 . . . . 2.69 106.091 177.376 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 36.1 m . . . . . 0 N--CA 1.451 -0.415 0 CA-C-O 121.255 0.55 . . . . 1.54 109.691 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.8 t80 . . . . . 0 N--CA 1.449 -0.52 0 N-CA-C 107.684 -1.228 . . . . 3.21 107.684 -173.241 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 57.1 mmtt . . . . . 0 C--O 1.224 -0.24 0 N-CA-C 113.013 0.746 . . . . 2.87 113.013 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.3 t -59.62 -47.99 83.42 Favored 'General case' 0 N--CA 1.452 -0.37 0 N-CA-C 109.677 -0.49 . . . . 1.42 109.677 172.334 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 98.6 m 35.84 61.69 0.71 Allowed 'General case' 0 C--N 1.341 0.211 0 C-N-CA 125.546 1.538 . . . . 0.42 109.742 -171.646 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.1 t . . . . . 0 C--O 1.249 1.033 0 CA-C-O 116.657 -1.64 . . . . 2.98 107.886 -174.161 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.473 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 82.0 m . . . . . 0 N--CA 1.446 -0.668 0 N-CA-C 114.192 1.182 . . . . 2.46 114.192 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.2 t80 . . . . . 0 N--CA 1.445 -0.722 0 N-CA-C 106.906 -1.516 . . . . 3.51 106.906 -170.932 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 10.3 mmtp . . . . . 0 CA--C 1.532 0.287 0 N-CA-C 113.938 1.088 . . . . 1.92 113.938 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.5 t -59.01 -30.45 68.0 Favored 'General case' 0 C--O 1.224 -0.253 0 N-CA-C 113.781 1.03 . . . . 1.54 113.781 178.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.473 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 70.8 m 25.52 68.58 0.05 OUTLIER 'General case' 0 N--CA 1.456 -0.162 0 C-N-CA 129.083 2.953 . . . . 0.41 111.641 -176.344 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 71.3 p . . . . . 0 C--O 1.247 0.931 0 CA-C-N 113.298 -1.774 . . . . 1.81 111.943 -166.714 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 t . . . . . 0 CA--C 1.531 0.215 0 CA-C-O 121.88 0.848 . . . . 1.78 111.036 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.2 t80 . . . . . 0 N--CA 1.446 -0.64 0 N-CA-C 107.933 -1.136 . . . . 3.61 107.933 -170.108 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp . . . . . 0 C--O 1.224 -0.265 0 N-CA-C 112.295 0.48 . . . . 1.96 112.295 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.8 t -64.06 -35.65 81.42 Favored 'General case' 0 N--CA 1.45 -0.461 0 C-N-CA 123.024 0.53 . . . . 1.42 110.571 177.552 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 9.8 m 31.54 71.85 0.07 Allowed 'General case' 0 C--N 1.343 0.287 0 C-N-CA 126.786 2.035 . . . . 0.62 110.75 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.9 p . . . . . 0 C--O 1.251 1.146 0 CA-C-O 115.711 -2.09 . . . . 1.63 111.663 -179.345 . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.42 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 67.8 m . . . . . 0 N--CA 1.447 -0.59 0 N-CA-C 113.354 0.872 . . . . 2.38 113.354 . . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.4 t80 . . . . . 0 N--CA 1.445 -0.713 0 C-N-CA 125.935 1.694 . . . . 3.4 106.966 -166.452 . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 39.7 mmtm . . . . . 0 CA--C 1.533 0.3 0 N-CA-C 113.481 0.919 . . . . 2.91 113.481 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.9 t -64.02 -46.46 84.36 Favored 'General case' 0 C--O 1.225 -0.215 0 C-N-CA 123.452 0.701 . . . . 1.46 111.157 175.208 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.42 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 72.8 m 38.05 70.06 0.21 Allowed 'General case' 0 CA--C 1.52 -0.192 0 C-N-CA 126.861 2.064 . . . . 0.46 110.806 -175.725 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 39.1 p . . . . . 0 C--O 1.249 1.075 0 CA-C-O 116.327 -1.797 . . . . 1.72 113.925 -167.497 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . 0.472 ' H ' HD13 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 12.5 m -104.97 40.28 1.54 Allowed 'General case' 0 N--CA 1.451 -0.384 0 CA-C-N 119.453 1.024 . . . . 1.35 110.397 -178.173 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 10.4 t80 -89.99 83.06 6.08 Favored 'General case' 0 N--CA 1.444 -0.744 0 N-CA-C 107.694 -1.225 . . . . 3.28 107.694 -167.251 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.48 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.48 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 17.9 mmtp 58.54 18.38 5.7 Favored 'General case' 0 C--O 1.224 -0.283 0 C-N-CA 125.016 1.326 . . . . 1.78 112.53 -169.838 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.2 t -64.23 -29.99 71.07 Favored 'General case' 0 C--O 1.225 -0.214 0 C-N-CA 123.847 0.859 . . . . 1.38 111.842 177.496 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 95.5 m 24.39 72.99 0.03 OUTLIER 'General case' 0 C--N 1.339 0.136 0 C-N-CA 128.979 2.911 . . . . 0.41 111.729 179.616 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.42 ' OG1' HD13 ' A' ' 0' ' ' CH4 . 12.8 p . . . . . 0 C--O 1.252 1.211 0 O-C-N 125.498 1.749 . . . . 1.55 113.176 -166.237 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.472 HD13 ' H ' ' A' ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.425 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.8 m -108.25 43.2 1.25 Allowed 'General case' 0 N--CA 1.455 -0.218 0 CA-C-N 119.645 1.111 . . . . 1.35 110.56 -176.383 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.1 t80 -88.87 86.95 7.06 Favored 'General case' 0 N--CA 1.446 -0.638 0 N-CA-C 107.751 -1.203 . . . . 3.25 107.751 -171.28 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.476 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.476 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 8.1 mmtp 59.33 18.33 6.62 Favored 'General case' 0 C--O 1.224 -0.244 0 C-N-CA 125.239 1.416 . . . . 1.97 112.49 -171.829 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.1 t -60.14 -44.73 94.72 Favored 'General case' 0 N--CA 1.454 -0.238 0 C-N-CA 122.746 0.418 . . . . 1.37 110.388 178.407 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.425 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 74.2 m 41.37 68.0 0.49 Allowed 'General case' 0 CA--C 1.52 -0.186 0 C-N-CA 127.228 2.211 . . . . 0.47 110.135 -179.4 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 70.4 p . . . . . 0 C--O 1.249 1.058 0 CA-C-O 116.351 -1.785 . . . . 1.91 114.37 -164.489 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 12.3 m -105.11 43.94 1.07 Allowed 'General case' 0 C--O 1.232 0.184 0 O-C-N 120.711 -1.243 . . . . 1.33 110.538 -179.122 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 19.8 t80 -91.1 86.09 6.11 Favored 'General case' 0 N--CA 1.446 -0.659 0 N-CA-C 107.854 -1.165 . . . . 3.01 107.854 -169.527 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.432 ' CZ2' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.432 ' HE3' ' CZ2' ' A' ' 5' ' ' DTR . 29.5 mmtp 58.3 17.26 4.57 Favored 'General case' 0 C--O 1.225 -0.197 0 C-N-CA 124.655 1.182 . . . . 2.25 113.079 -171.77 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.3 t -59.3 -42.04 90.41 Favored 'General case' 0 CA--C 1.531 0.234 0 N-CA-C 110.024 -0.361 . . . . 1.54 110.024 175.472 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 93.2 m 39.75 67.52 0.46 Allowed 'General case' 0 CA--C 1.518 -0.286 0 C-N-CA 127.663 2.385 . . . . 0.46 110.807 177.278 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 11.3 p . . . . . 0 C--O 1.251 1.177 0 O-C-N 125.972 2.045 . . . . 1.57 112.588 -170.929 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 33.3 m -108.04 46.67 0.94 Allowed 'General case' 0 N--CA 1.454 -0.232 0 O-C-N 120.808 -1.182 . . . . 1.35 110.574 -176.494 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.7 t80 -92.36 84.69 5.2 Favored 'General case' 0 N--CA 1.447 -0.621 0 N-CA-C 107.802 -1.184 . . . . 3.21 107.802 -171.116 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.413 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.413 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 4.2 mmtp 57.62 17.96 4.36 Favored 'General case' 0 C--O 1.225 -0.223 0 C-N-CA 125.167 1.387 . . . . 2.04 112.759 -171.034 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.2 t -60.4 -45.15 94.6 Favored 'General case' 0 N--CA 1.454 -0.263 0 C-N-CA 123.416 0.686 . . . . 1.39 110.199 177.569 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 96.3 m 41.38 70.48 0.26 Allowed 'General case' 0 CA--C 1.52 -0.177 0 C-N-CA 127.199 2.199 . . . . 0.45 110.659 179.116 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.484 ' HG1' HD13 ' A' ' 0' ' ' CH4 . 23.4 p . . . . . 0 C--O 1.253 1.27 0 O-C-N 126.16 2.163 . . . . 1.58 113.712 -168.414 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.484 HD13 ' HG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 30.2 m -110.86 48.13 0.94 Allowed 'General case' 0 CA--C 1.53 0.194 0 O-C-N 120.94 -1.1 . . . . 1.39 110.545 -178.184 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.7 t80 -94.82 85.65 4.48 Favored 'General case' 0 N--CA 1.447 -0.621 0 N-CA-C 107.686 -1.227 . . . . 3.41 107.686 -171.877 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.418 ' CZ2' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.418 ' HE2' ' CZ2' ' A' ' 5' ' ' DTR . 2.1 mmtp 58.16 18.4 5.28 Favored 'General case' 0 C--O 1.224 -0.247 0 C-N-CA 124.969 1.307 . . . . 1.92 112.876 -171.384 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.8 t -59.38 -41.88 90.38 Favored 'General case' 0 CA--C 1.532 0.256 0 C-N-CA 122.65 0.38 . . . . 1.47 110.367 175.029 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 87.4 m 35.72 66.41 0.35 Allowed 'General case' 0 CA--C 1.52 -0.195 0 C-N-CA 127.449 2.299 . . . . 0.36 111.105 -177.42 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 73.7 p . . . . . 0 C--O 1.249 1.056 0 CA-C-N 113.989 -1.459 . . . . 1.87 112.461 -163.125 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 9.0 m -106.97 44.91 1.02 Allowed 'General case' 0 CA--C 1.53 0.209 0 O-C-N 120.636 -1.29 . . . . 1.34 110.603 -178.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 t80 -91.26 84.75 5.68 Favored 'General case' 0 N--CA 1.447 -0.605 0 N-CA-C 107.836 -1.172 . . . . 3.36 107.836 -169.708 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.44 ' CZ2' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.44 ' HE3' ' CZ2' ' A' ' 5' ' ' DTR . 29.9 mmtp 59.6 17.48 6.22 Favored 'General case' 0 C--O 1.224 -0.252 0 C-N-CA 124.43 1.092 . . . . 2.41 112.96 -171.42 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 t -59.77 -41.73 91.74 Favored 'General case' 0 CA--C 1.535 0.397 0 N-CA-C 109.71 -0.478 . . . . 1.49 109.71 173.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 67.0 m 39.99 60.09 1.8 Allowed 'General case' 0 CA--C 1.519 -0.215 0 C-N-CA 127.697 2.399 . . . . 0.46 111.668 177.379 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.411 ' HG1' ' HA ' ' A' ' 0' ' ' CH4 . 62.9 p . . . . . 0 C--O 1.248 1.024 0 O-C-N 125.385 1.678 . . . . 1.89 112.156 -159.746 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.411 ' HA ' ' HG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 33.1 m -109.72 43.84 1.28 Allowed 'General case' 0 CA--C 1.53 0.179 0 O-C-N 120.912 -1.117 . . . . 1.38 110.935 -176.812 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -87.94 90.01 8.22 Favored 'General case' 0 N--CA 1.444 -0.751 0 N-CA-C 106.701 -1.592 . . . . 3.09 106.701 -172.462 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.458 ' CH2' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.458 ' HE3' ' CH2' ' A' ' 5' ' ' DTR . 17.7 mmtp 60.03 19.84 8.99 Favored 'General case' 0 C--O 1.226 -0.173 0 C-N-CA 124.945 1.298 . . . . 1.82 112.077 -170.489 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 7.9 t -63.66 -30.01 71.17 Favored 'General case' 0 C--O 1.226 -0.174 0 CA-C-O 118.272 -0.87 . . . . 1.39 111.919 175.866 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 87.3 m 23.7 69.17 0.03 OUTLIER 'General case' 0 CA--C 1.519 -0.226 0 C-N-CA 128.677 2.791 . . . . 0.37 111.837 -176.495 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 72.6 p . . . . . 0 C--O 1.251 1.184 0 CA-C-O 115.437 -2.22 . . . . 2.18 111.281 -165.284 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.445 HD22 ' O ' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.5 t -132.78 72.95 1.5 Allowed 'General case' 0 N--CA 1.457 -0.1 0 CA-C-N 120.443 1.474 . . . . 1.81 111.067 175.173 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.4 t80 -112.12 67.04 0.65 Allowed 'General case' 0 N--CA 1.445 -0.69 0 N-CA-C 107.345 -1.354 . . . . 3.07 107.345 -176.647 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.513 ' CZ3' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.513 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 47.3 mmtt 58.67 16.61 4.47 Favored 'General case' 0 C--O 1.225 -0.209 0 C-N-CA 124.746 1.218 . . . . 2.63 112.777 -170.832 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.4 t -63.23 -39.99 96.19 Favored 'General case' 0 CA--C 1.536 0.442 0 CA-C-O 119.058 -0.496 . . . . 1.57 111.022 176.412 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 7.6 m 34.85 64.94 0.39 Allowed 'General case' 0 C--N 1.344 0.346 0 C-N-CA 126.946 2.098 . . . . 0.45 111.451 177.777 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.426 ' OG1' HD13 ' A' ' 0' ' ' CH4 . 70.7 p . . . . . 0 C--O 1.252 1.233 0 CA-C-O 116.912 -1.518 . . . . 2.33 114.635 -154.63 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.426 HD13 ' OG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 t -134.35 73.29 1.49 Allowed 'General case' 0 C--N 1.339 0.125 0 CA-C-N 121.165 1.802 . . . . 1.79 110.97 173.57 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.0 t80 -112.41 69.25 0.69 Allowed 'General case' 0 N--CA 1.443 -0.777 0 N-CA-C 107.475 -1.306 . . . . 3.04 107.475 -176.413 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.482 ' CZ3' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.482 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 63.0 mmtt 57.79 18.12 4.65 Favored 'General case' 0 C--O 1.225 -0.198 0 C-N-CA 124.462 1.105 . . . . 2.5 112.717 -170.036 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.6 t -62.3 -39.25 92.4 Favored 'General case' 0 C--O 1.224 -0.247 0 CA-C-O 118.212 -0.899 . . . . 1.52 111.277 175.201 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 14.2 m 31.99 71.99 0.08 Allowed 'General case' 0 C--N 1.343 0.29 0 C-N-CA 127.013 2.125 . . . . 0.46 110.962 -178.844 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 7.3 p . . . . . 0 C--O 1.246 0.876 0 C-N-CA 126.038 1.735 . . . . 2.17 112.44 -169.05 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 t -132.98 73.06 1.5 Allowed 'General case' 0 C--O 1.227 -0.099 0 CA-C-N 120.81 1.641 . . . . 1.8 110.745 172.82 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -111.95 67.61 0.65 Allowed 'General case' 0 N--CA 1.444 -0.734 0 N-CA-C 107.333 -1.358 . . . . 3.23 107.333 -176.757 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.502 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.502 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 25.4 mmtp 58.06 18.12 4.95 Favored 'General case' 0 C--O 1.225 -0.226 0 C-N-CA 124.469 1.108 . . . . 2.51 112.864 -169.78 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.5 t -61.03 -40.74 94.73 Favored 'General case' 0 CA--C 1.533 0.292 0 CA-C-O 118.676 -0.678 . . . . 1.79 110.788 173.55 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 10.1 m 32.28 71.01 0.09 Allowed 'General case' 0 C--N 1.343 0.315 0 C-N-CA 127.06 2.144 . . . . 0.49 110.936 -179.728 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 5.6 p . . . . . 0 C--O 1.253 1.275 0 CA-C-O 115.957 -1.973 . . . . 1.7 112.718 -167.306 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.6 t -78.36 78.06 4.84 Favored 'General case' 0 N--CA 1.446 -0.634 0 CA-C-O 122.194 0.997 . . . . 1.68 110.334 -170.845 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 49.9 t80 -124.94 53.01 1.52 Allowed 'General case' 0 N--CA 1.444 -0.729 0 C-N-CA 126.087 1.755 . . . . 3.61 106.822 -168.169 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.466 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.466 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 18.1 mmtp 50.76 18.69 0.52 Allowed 'General case' 0 N--CA 1.464 0.263 0 C-N-CA 125.579 1.552 . . . . 2.55 113.946 -168.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.2 t -67.28 -38.2 84.68 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-O 119.148 -0.453 . . . . 1.4 111.457 176.79 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 22.2 m 31.53 71.22 0.08 Allowed 'General case' 0 N--CA 1.466 0.346 0 C-N-CA 126.893 2.077 . . . . 0.58 110.861 -170.647 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.489 ' OXT' ' HA ' ' A' ' 0' ' ' CH4 . 67.2 p . . . . . 0 C--O 1.251 1.15 0 CA-C-O 116.635 -1.65 . . . . 2.19 114.131 -166.36 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.489 ' HA ' ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.7 t -78.0 77.86 4.5 Favored 'General case' 0 N--CA 1.446 -0.641 0 CA-C-O 121.817 0.818 . . . . 1.79 110.358 -176.296 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 44.8 t80 -121.63 54.54 1.13 Allowed 'General case' 0 N--CA 1.447 -0.597 0 CA-C-O 123.461 1.6 . . . . 3.41 106.859 -167.756 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.434 ' CH2' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.434 ' HE2' ' CH2' ' A' ' 5' ' ' DTR . 52.2 mmtt 54.67 14.5 0.87 Allowed 'General case' 0 N--CA 1.464 0.242 0 C-N-CA 124.796 1.239 . . . . 2.29 114.097 -170.453 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.0 t -67.2 -28.02 67.74 Favored 'General case' 0 N--CA 1.449 -0.5 0 CA-C-O 117.409 -1.282 . . . . 1.79 112.504 176.089 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.8 m 26.21 71.97 0.04 OUTLIER 'General case' 0 C--N 1.344 0.33 0 C-N-CA 127.647 2.379 . . . . 0.54 111.22 -176.005 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 30.6 p . . . . . 0 C--O 1.251 1.154 0 CA-C-O 115.433 -2.222 . . . . 1.72 113.26 -169.25 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 t -82.03 76.53 8.92 Favored 'General case' 0 N--CA 1.443 -0.783 0 CA-C-O 121.908 0.861 . . . . 1.71 110.774 -174.482 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.9 t80 -120.21 59.11 0.9 Allowed 'General case' 0 N--CA 1.446 -0.628 0 CA-C-O 123.405 1.574 . . . . 3.54 107.283 -171.339 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.437 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.437 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 7.9 mmtp 53.23 18.34 1.22 Allowed 'General case' 0 C--O 1.224 -0.283 0 C-N-CA 125.084 1.354 . . . . 2.27 113.388 -168.859 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.5 t -64.78 -38.82 92.26 Favored 'General case' 0 N--CA 1.454 -0.254 0 CA-C-N 117.961 0.346 . . . . 1.47 110.758 174.081 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.442 ' C ' HD22 ' A' ' 0' ' ' CH4 . 10.6 m 33.25 69.91 0.12 Allowed 'General case' 0 C--N 1.342 0.267 0 C-N-CA 126.517 1.927 . . . . 0.52 110.654 -173.14 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.47 ' O ' ' HA ' ' A' ' 0' ' ' CH4 . 65.6 p . . . . . 0 C--O 1.253 1.265 0 CA-C-O 116.296 -1.812 . . . . 2.12 113.187 -165.539 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.47 ' HA ' ' O ' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . 0.402 ' H ' HD13 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 45.5 m -96.55 44.35 1.06 Allowed 'General case' 0 N--CA 1.45 -0.446 0 O-C-N 120.929 -1.107 . . . . 1.33 110.919 175.859 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -79.11 99.78 7.1 Favored 'General case' 0 N--CA 1.444 -0.731 0 N-CA-C 106.57 -1.641 . . . . 3.38 106.57 -178.88 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.47 ' CZ2' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.47 ' HE3' ' CZ2' ' A' ' 5' ' ' DTR . 25.8 mmtp 55.93 22.49 5.78 Favored 'General case' 0 C--O 1.225 -0.202 0 C-N-CA 124.901 1.28 . . . . 1.84 113.082 -169.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.8 t -57.16 -43.12 82.24 Favored 'General case' 0 CA--C 1.536 0.425 0 CA-C-N 118.312 0.506 . . . . 1.69 109.829 172.554 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 71.5 m 43.65 62.84 1.76 Allowed 'General case' 0 N--CA 1.454 -0.273 0 C-N-CA 127.616 2.366 . . . . 0.5 110.561 -179.842 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.511 ' OXT' HD13 ' A' ' 0' ' ' CH4 . 5.8 t . . . . . 0 C--O 1.253 1.238 0 CA-C-N 113.636 -1.62 . . . . 4.58 107.739 -166.242 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.511 HD13 ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.434 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 38.6 m -110.82 41.6 1.77 Allowed 'General case' 0 N--CA 1.453 -0.284 0 CA-C-N 119.744 1.157 . . . . 1.32 110.487 -177.327 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 24.3 t80 -85.35 86.94 7.34 Favored 'General case' 0 N--CA 1.446 -0.642 0 N-CA-C 107.868 -1.16 . . . . 3.31 107.868 -172.223 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.509 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.509 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 13.1 mmtp 58.01 18.44 5.13 Favored 'General case' 0 C--O 1.225 -0.196 0 C-N-CA 125.289 1.436 . . . . 2.01 112.914 -170.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.1 t -59.11 -31.97 69.41 Favored 'General case' 0 C--O 1.225 -0.205 0 CA-C-O 118.677 -0.678 . . . . 1.43 112.222 177.529 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.434 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 82.8 m 26.31 67.35 0.06 Allowed 'General case' 0 N--CA 1.455 -0.223 0 C-N-CA 128.929 2.892 . . . . 0.38 111.075 -176.185 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.49 ' OXT' ' HA ' ' A' ' 0' ' ' CH4 0.307 7.3 t . . . . . 0 C--O 1.253 1.264 0 O-C-N 124.489 1.118 . . . . 3.31 112.423 -164.36 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.49 ' HA ' ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 t -139.56 66.45 1.4 Allowed 'General case' 0 CA--C 1.518 -0.262 0 CA-C-N 121.435 1.925 . . . . 1.71 109.332 179.509 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.1 t80 -110.64 58.66 0.61 Allowed 'General case' 0 N--CA 1.445 -0.714 0 CA-C-N 113.763 -1.562 . . . . 3.76 107.008 -175.306 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 35.6 mmtm 55.6 18.89 2.98 Favored 'General case' 0 C--O 1.225 -0.204 0 C-N-CA 124.045 0.938 . . . . 2.99 113.404 -168.324 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.2 t -65.1 -39.84 93.72 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-O 118.066 -0.968 . . . . 1.52 111.947 176.126 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.2 m 32.72 72.07 0.08 Allowed 'General case' 0 C--N 1.343 0.305 0 C-N-CA 127.105 2.162 . . . . 0.47 111.309 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 6.2 p . . . . . 0 C--O 1.251 1.175 0 CA-C-O 116.477 -1.725 . . . . 1.82 113.896 -164.348 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.456 HZ21 HB23 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 23.3 m -122.31 65.86 0.93 Allowed 'General case' 0 N--CA 1.452 -0.36 0 CA-C-N 119.398 0.999 . . . . 1.53 109.287 179.444 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 40.5 t80 -118.02 75.8 1.03 Allowed 'General case' 0 N--CA 1.449 -0.521 0 CA-C-O 122.586 1.184 . . . . 3.51 107.87 -175.704 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.457 ' CH2' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.457 ' HE3' ' CH2' ' A' ' 5' ' ' DTR . 19.7 mmtp 53.19 21.62 2.29 Favored 'General case' 0 C--O 1.224 -0.255 0 C-N-CA 125.14 1.376 . . . . 2.1 112.872 -168.728 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 7.3 t -59.51 -46.61 88.35 Favored 'General case' 0 N--CA 1.453 -0.305 0 N-CA-C 109.348 -0.612 . . . . 1.83 109.348 169.776 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 68.6 m 33.85 65.47 0.29 Allowed 'General case' 0 N--CA 1.454 -0.262 0 C-N-CA 125.891 1.677 . . . . 0.41 110.525 -172.297 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.429 ' O ' HD12 ' A' ' 0' ' ' CH4 . 1.5 t . . . . . 0 C--O 1.249 1.076 0 N-CA-C 106.091 -1.818 . . . . 2.69 106.091 177.376 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.489 ' CB2' HZ22 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 36.1 m -123.44 61.97 1.04 Allowed 'General case' 0 N--CA 1.451 -0.415 0 CA-C-N 119.612 1.097 . . . . 1.54 109.691 -174.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.8 t80 -114.01 74.29 0.86 Allowed 'General case' 0 N--CA 1.449 -0.52 0 N-CA-C 107.684 -1.228 . . . . 3.21 107.684 -173.241 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.49 ' CZ3' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.49 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 57.1 mmtt 54.43 19.59 2.38 Favored 'General case' 0 C--O 1.224 -0.24 0 C-N-CA 125.093 1.357 . . . . 2.87 113.013 -169.382 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.3 t -59.62 -47.99 83.42 Favored 'General case' 0 N--CA 1.452 -0.37 0 N-CA-C 109.677 -0.49 . . . . 1.42 109.677 172.334 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 98.6 m 35.84 61.69 0.71 Allowed 'General case' 0 C--N 1.341 0.211 0 C-N-CA 125.546 1.538 . . . . 0.42 109.742 -171.646 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.508 ' OXT' ' HA ' ' A' ' 0' ' ' CH4 . 2.1 t . . . . . 0 C--O 1.249 1.033 0 CA-C-O 116.657 -1.64 . . . . 2.98 107.886 -174.161 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.508 ' HA ' ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.473 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 82.0 m 41.98 27.88 0.08 Allowed 'General case' 0 N--CA 1.446 -0.668 0 C-N-CA 125.064 1.346 . . . . 2.46 114.192 -169.583 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.2 t80 -91.68 72.2 5.84 Favored 'General case' 0 N--CA 1.445 -0.722 0 N-CA-C 106.906 -1.516 . . . . 3.51 106.906 -170.932 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.563 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.563 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 10.3 mmtp 60.68 11.86 3.36 Favored 'General case' 0 CA--C 1.532 0.287 0 C-N-CA 125.136 1.374 . . . . 1.92 113.938 -173.732 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.5 t -59.01 -30.45 68.0 Favored 'General case' 0 C--O 1.224 -0.253 0 N-CA-C 113.781 1.03 . . . . 1.54 113.781 178.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.473 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 70.8 m 25.52 68.58 0.05 OUTLIER 'General case' 0 N--CA 1.456 -0.162 0 C-N-CA 129.083 2.953 . . . . 0.41 111.641 -176.344 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.41 ' OXT' HE13 ' A' ' 0' ' ' CH4 . 71.3 p . . . . . 0 C--O 1.247 0.931 0 CA-C-N 113.298 -1.774 . . . . 1.81 111.943 -166.714 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.41 HE13 ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 t -86.53 64.59 8.61 Favored 'General case' 0 CA--C 1.531 0.215 0 CA-C-O 121.88 0.848 . . . . 1.78 111.036 -175.178 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.2 t80 -100.02 79.63 2.21 Favored 'General case' 0 N--CA 1.446 -0.64 0 N-CA-C 107.933 -1.136 . . . . 3.61 107.933 -170.108 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . 0.424 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.424 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 7.1 mmtp 59.17 16.82 5.12 Favored 'General case' 0 C--O 1.224 -0.265 0 C-N-CA 125.018 1.327 . . . . 1.96 112.295 -170.232 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.8 t -64.06 -35.65 81.42 Favored 'General case' 0 N--CA 1.45 -0.461 0 C-N-CA 123.024 0.53 . . . . 1.42 110.571 177.552 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 9.8 m 31.54 71.85 0.07 Allowed 'General case' 0 C--N 1.343 0.287 0 C-N-CA 126.786 2.035 . . . . 0.62 110.75 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 14.9 p . . . . . 0 C--O 1.251 1.146 0 CA-C-O 115.711 -2.09 . . . . 1.63 111.663 -179.345 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.42 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 67.8 m 43.04 25.25 0.05 OUTLIER 'General case' 0 N--CA 1.447 -0.59 0 C-N-CA 126.644 1.978 . . . . 2.38 113.354 -173.938 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.4 t80 -95.4 65.49 2.75 Favored 'General case' 0 N--CA 1.445 -0.713 0 C-N-CA 125.935 1.694 . . . . 3.4 106.966 -166.452 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 39.7 mmtm 57.34 18.3 4.27 Favored 'General case' 0 CA--C 1.533 0.3 0 C-N-CA 124.01 0.924 . . . . 2.91 113.481 -168.644 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.9 t -64.02 -46.46 84.36 Favored 'General case' 0 C--O 1.225 -0.215 0 C-N-CA 123.452 0.701 . . . . 1.46 111.157 175.208 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.42 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 72.8 m 38.05 70.06 0.21 Allowed 'General case' 0 CA--C 1.52 -0.192 0 C-N-CA 126.861 2.064 . . . . 0.46 110.806 -175.725 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.528 ' HG1' ' CD1' ' A' ' 0' ' ' CH4 . 39.1 p . . . . . 0 C--O 1.249 1.075 0 CA-C-O 116.327 -1.797 . . . . 1.72 113.925 -167.497 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 0' ' ' CH4 . . . . . 0.528 ' CD1' ' HG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.491 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 12.5 m . . . . . 0 N--CA 1.451 -0.384 0 CA-C-O 121.575 0.703 . . . . 1.35 110.397 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 10.4 t80 . . . . . 0 N--CA 1.444 -0.744 0 N-CA-C 107.694 -1.225 . . . . 2.02 107.694 -167.251 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 17.9 mmtp . . . . . 0 C--O 1.224 -0.283 0 N-CA-C 112.53 0.567 . . . . 0.88 112.53 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.2 t -64.23 -29.99 71.07 Favored 'General case' 0 C--O 1.225 -0.214 0 C-N-CA 123.847 0.859 . . . . 0.47 111.842 177.496 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.491 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 95.5 m 24.39 72.99 0.03 OUTLIER 'General case' 0 C--N 1.339 0.136 0 C-N-CA 128.979 2.911 . . . . 0.41 111.729 179.616 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 12.8 p . . . . . 0 C--O 1.252 1.211 0 O-C-N 125.498 1.749 . . . . 1.47 113.176 -166.237 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.549 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.8 m . . . . . 0 N--CA 1.455 -0.218 0 CA-C-O 121.761 0.791 . . . . 1.35 110.56 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.1 t80 . . . . . 0 N--CA 1.446 -0.638 0 N-CA-C 107.751 -1.203 . . . . 1.97 107.751 -171.28 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.1 mmtp . . . . . 0 C--O 1.224 -0.244 0 N-CA-C 112.49 0.552 . . . . 0.88 112.49 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.468 HG23 HG23 ' A' ' 9' ' ' THR . 11.1 t -60.14 -44.73 94.72 Favored 'General case' 0 N--CA 1.454 -0.238 0 C-N-CA 122.746 0.418 . . . . 0.32 110.388 178.407 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.549 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 74.2 m 41.37 68.0 0.49 Allowed 'General case' 0 CA--C 1.52 -0.186 0 C-N-CA 127.228 2.211 . . . . 0.37 110.135 -179.4 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.468 HG23 HG23 ' A' ' 7' ' ' THR . 70.4 p . . . . . 0 C--O 1.249 1.058 0 CA-C-O 116.351 -1.785 . . . . 1.68 114.37 -164.489 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.5 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 12.3 m . . . . . 0 C--O 1.232 0.184 0 CA-C-O 121.679 0.752 . . . . 1.33 110.538 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 19.8 t80 . . . . . 0 N--CA 1.446 -0.659 0 N-CA-C 107.854 -1.165 . . . . 1.76 107.854 -169.527 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 29.5 mmtp . . . . . 0 C--O 1.225 -0.197 0 N-CA-C 113.079 0.77 . . . . 1.07 113.079 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.3 t -59.3 -42.04 90.41 Favored 'General case' 0 CA--C 1.531 0.234 0 N-CA-C 110.024 -0.361 . . . . 0.27 110.024 175.472 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.5 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 93.2 m 39.75 67.52 0.46 Allowed 'General case' 0 CA--C 1.518 -0.286 0 C-N-CA 127.663 2.385 . . . . 0.46 110.807 177.278 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 11.3 p . . . . . 0 C--O 1.251 1.177 0 O-C-N 125.972 2.045 . . . . 1.5 112.588 -170.929 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.514 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.3 m . . . . . 0 N--CA 1.454 -0.232 0 CA-C-O 121.635 0.731 . . . . 1.35 110.574 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.7 t80 . . . . . 0 N--CA 1.447 -0.621 0 N-CA-C 107.802 -1.184 . . . . 1.93 107.802 -171.116 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.2 mmtp . . . . . 0 C--O 1.225 -0.223 0 N-CA-C 112.759 0.651 . . . . 0.96 112.759 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 9' ' ' THR . 13.2 t -60.4 -45.15 94.6 Favored 'General case' 0 N--CA 1.454 -0.263 0 C-N-CA 123.416 0.686 . . . . 0.33 110.199 177.569 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.514 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 96.3 m 41.38 70.48 0.26 Allowed 'General case' 0 CA--C 1.52 -0.177 0 C-N-CA 127.199 2.199 . . . . 0.39 110.659 179.116 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 7' ' ' THR . 23.4 p . . . . . 0 C--O 1.253 1.27 0 O-C-N 126.16 2.163 . . . . 1.53 113.712 -168.414 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.475 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 30.2 m . . . . . 0 CA--C 1.53 0.194 0 CA-C-O 121.602 0.715 . . . . 1.39 110.545 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.7 t80 . . . . . 0 N--CA 1.447 -0.621 0 N-CA-C 107.686 -1.227 . . . . 1.99 107.686 -171.877 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 2.1 mmtp . . . . . 0 C--O 1.224 -0.247 0 N-CA-C 112.876 0.695 . . . . 0.98 112.876 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.404 HG23 HG23 ' A' ' 9' ' ' THR . 9.8 t -59.38 -41.88 90.38 Favored 'General case' 0 CA--C 1.532 0.256 0 C-N-CA 122.65 0.38 . . . . 0.26 110.367 175.029 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.475 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 87.4 m 35.72 66.41 0.35 Allowed 'General case' 0 CA--C 1.52 -0.195 0 C-N-CA 127.449 2.299 . . . . 0.36 111.105 -177.42 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.404 HG23 HG23 ' A' ' 7' ' ' THR . 73.7 p . . . . . 0 C--O 1.249 1.056 0 CA-C-N 113.989 -1.459 . . . . 1.87 112.461 -163.125 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.488 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 9.0 m . . . . . 0 CA--C 1.53 0.209 0 CA-C-O 121.678 0.751 . . . . 1.34 110.603 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 t80 . . . . . 0 N--CA 1.447 -0.605 0 N-CA-C 107.836 -1.172 . . . . 1.96 107.836 -169.708 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 29.9 mmtp . . . . . 0 C--O 1.224 -0.252 0 N-CA-C 112.96 0.726 . . . . 1.22 112.96 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 t -59.77 -41.73 91.74 Favored 'General case' 0 CA--C 1.535 0.397 0 N-CA-C 109.71 -0.478 . . . . 0.26 109.71 173.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.488 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 67.0 m 39.99 60.09 1.8 Allowed 'General case' 0 CA--C 1.519 -0.215 0 C-N-CA 127.697 2.399 . . . . 0.46 111.668 177.379 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 62.9 p . . . . . 0 C--O 1.248 1.024 0 O-C-N 125.385 1.678 . . . . 1.89 112.156 -159.746 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.423 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.1 m . . . . . 0 CA--C 1.53 0.179 0 CA-C-O 121.533 0.683 . . . . 1.38 110.935 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.444 -0.751 0 N-CA-C 106.701 -1.592 . . . . 1.81 106.701 -172.462 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 17.7 mmtp . . . . . 0 C--O 1.226 -0.173 0 N-CA-C 112.077 0.399 . . . . 0.93 112.077 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.448 HG23 HG23 ' A' ' 9' ' ' THR . 7.9 t -63.66 -30.01 71.17 Favored 'General case' 0 C--O 1.226 -0.174 0 CA-C-O 118.272 -0.87 . . . . 0.49 111.919 175.866 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.423 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 87.3 m 23.7 69.17 0.03 OUTLIER 'General case' 0 CA--C 1.519 -0.226 0 C-N-CA 128.677 2.791 . . . . 0.34 111.837 -176.495 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.448 HG23 HG23 ' A' ' 7' ' ' THR . 72.6 p . . . . . 0 C--O 1.251 1.184 0 CA-C-O 115.437 -2.22 . . . . 2.18 111.281 -165.284 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.5 t . . . . . 0 N--CA 1.457 -0.1 0 CA-C-O 122.284 1.04 . . . . 1.81 111.067 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.4 t80 . . . . . 0 N--CA 1.445 -0.69 0 N-CA-C 107.345 -1.354 . . . . 1.86 107.345 -176.647 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 47.3 mmtt . . . . . 0 C--O 1.225 -0.209 0 N-CA-C 112.777 0.658 . . . . 1.4 112.777 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 9' ' ' THR . 10.4 t -63.23 -39.99 96.19 Favored 'General case' 0 CA--C 1.536 0.442 0 CA-C-O 119.058 -0.496 . . . . 0.3 111.022 176.412 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 7.6 m 34.85 64.94 0.39 Allowed 'General case' 0 C--N 1.344 0.346 0 C-N-CA 126.946 2.098 . . . . 0.37 111.451 177.777 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 7' ' ' THR . 70.7 p . . . . . 0 C--O 1.252 1.233 0 CA-C-O 116.912 -1.518 . . . . 2.33 114.635 -154.63 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 t . . . . . 0 C--O 1.227 -0.102 0 CA-C-O 122.089 0.947 . . . . 1.79 110.97 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.0 t80 . . . . . 0 N--CA 1.443 -0.777 0 N-CA-C 107.475 -1.306 . . . . 1.85 107.475 -176.413 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 63.0 mmtt . . . . . 0 C--O 1.225 -0.198 0 N-CA-C 112.717 0.636 . . . . 1.34 112.717 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.6 t -62.3 -39.25 92.4 Favored 'General case' 0 C--O 1.224 -0.247 0 CA-C-O 118.212 -0.899 . . . . 0.29 111.277 175.201 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 14.2 m 31.99 71.99 0.08 Allowed 'General case' 0 C--N 1.343 0.29 0 C-N-CA 127.013 2.125 . . . . 0.39 110.962 -178.844 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 7.3 p . . . . . 0 C--O 1.246 0.876 0 C-N-CA 126.038 1.735 . . . . 2.17 112.44 -169.05 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 t . . . . . 0 C--O 1.227 -0.099 0 CA-C-O 122.211 1.005 . . . . 1.8 110.745 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 33.7 t80 . . . . . 0 N--CA 1.444 -0.734 0 N-CA-C 107.333 -1.358 . . . . 1.99 107.333 -176.757 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 25.4 mmtp . . . . . 0 C--O 1.225 -0.226 0 N-CA-C 112.864 0.69 . . . . 1.59 112.864 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.5 t -61.03 -40.74 94.73 Favored 'General case' 0 CA--C 1.533 0.292 0 CA-C-O 118.676 -0.678 . . . . 0.33 110.788 173.55 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 10.1 m 32.28 71.01 0.09 Allowed 'General case' 0 C--N 1.343 0.315 0 C-N-CA 127.06 2.144 . . . . 0.37 110.936 -179.728 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 5.6 p . . . . . 0 C--O 1.253 1.275 0 CA-C-O 115.957 -1.973 . . . . 1.56 112.718 -167.306 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.6 t . . . . . 0 N--CA 1.446 -0.634 0 CA-C-O 122.194 0.997 . . . . 1.68 110.334 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.407 ' H ' HG22 ' A' ' 7' ' ' THR . 49.9 t80 . . . . . 0 N--CA 1.444 -0.729 0 C-N-CA 126.087 1.755 . . . . 2.2 106.822 -168.169 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 18.1 mmtp . . . . . 0 N--CA 1.464 0.263 0 N-CA-C 113.946 1.091 . . . . 1.29 113.946 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.425 HG23 HG23 ' A' ' 9' ' ' THR . 12.2 t -67.28 -38.2 84.68 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-O 119.148 -0.453 . . . . 0.32 111.457 176.79 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 22.2 m 31.53 71.22 0.08 Allowed 'General case' 0 N--CA 1.466 0.346 0 C-N-CA 126.893 2.077 . . . . 0.58 110.861 -170.647 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.425 HG23 HG23 ' A' ' 7' ' ' THR . 67.2 p . . . . . 0 C--O 1.251 1.15 0 CA-C-O 116.635 -1.65 . . . . 1.61 114.131 -166.36 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.7 t . . . . . 0 N--CA 1.446 -0.641 0 CA-C-O 121.817 0.818 . . . . 1.76 110.358 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 44.8 t80 . . . . . 0 N--CA 1.447 -0.597 0 CA-C-O 123.461 1.6 . . . . 2.16 106.859 -167.756 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 52.2 mmtt . . . . . 0 N--CA 1.464 0.242 0 N-CA-C 114.097 1.147 . . . . 1.11 114.097 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.44 HG23 HG23 ' A' ' 9' ' ' THR . 14.0 t -67.2 -28.02 67.74 Favored 'General case' 0 N--CA 1.449 -0.5 0 CA-C-O 117.409 -1.282 . . . . 0.4 112.504 176.089 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.8 m 26.21 71.97 0.04 OUTLIER 'General case' 0 C--N 1.344 0.33 0 C-N-CA 127.647 2.379 . . . . 0.52 111.22 -176.005 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.44 HG23 HG23 ' A' ' 7' ' ' THR . 30.6 p . . . . . 0 C--O 1.251 1.154 0 CA-C-O 115.433 -2.222 . . . . 1.63 113.26 -169.25 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 t . . . . . 0 N--CA 1.443 -0.783 0 CA-C-O 121.908 0.861 . . . . 1.71 110.774 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.9 t80 . . . . . 0 N--CA 1.446 -0.628 0 CA-C-O 123.405 1.574 . . . . 2.1 107.283 -171.339 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.9 mmtp . . . . . 0 C--O 1.224 -0.283 0 N-CA-C 113.388 0.884 . . . . 1.08 113.388 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.411 HG23 HG23 ' A' ' 9' ' ' THR . 11.5 t -64.78 -38.82 92.26 Favored 'General case' 0 N--CA 1.454 -0.254 0 CA-C-N 117.961 0.346 . . . . 0.28 110.758 174.081 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 10.6 m 33.25 69.91 0.12 Allowed 'General case' 0 C--N 1.342 0.267 0 C-N-CA 126.517 1.927 . . . . 0.52 110.654 -173.14 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.411 HG23 HG23 ' A' ' 7' ' ' THR . 65.6 p . . . . . 0 C--O 1.253 1.265 0 CA-C-O 116.296 -1.812 . . . . 2.12 113.187 -165.539 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.538 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 45.5 m . . . . . 0 N--CA 1.45 -0.446 0 CA-C-O 121.145 0.498 . . . . 1.26 110.919 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.444 -0.731 0 N-CA-C 106.57 -1.641 . . . . 2.04 106.57 -178.88 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 25.8 mmtp . . . . . 0 C--O 1.225 -0.202 0 N-CA-C 113.082 0.771 . . . . 1.08 113.082 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.52 HG23 HG22 ' A' ' 9' ' ' THR . 5.8 t -57.16 -43.12 82.24 Favored 'General case' 0 CA--C 1.536 0.425 0 CA-C-N 118.312 0.506 . . . . 0.44 109.829 172.554 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.538 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 71.5 m 43.65 62.84 1.76 Allowed 'General case' 0 N--CA 1.454 -0.273 0 C-N-CA 127.616 2.366 . . . . 0.5 110.561 -179.842 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.52 HG22 HG23 ' A' ' 7' ' ' THR . 5.8 t . . . . . 0 C--O 1.253 1.238 0 CA-C-N 113.636 -1.62 . . . . 3.63 107.739 -166.242 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.499 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 38.6 m . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 121.794 0.807 . . . . 1.32 110.487 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 24.3 t80 . . . . . 0 N--CA 1.446 -0.642 0 N-CA-C 107.868 -1.16 . . . . 2.02 107.868 -172.223 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 13.1 mmtp . . . . . 0 C--O 1.225 -0.196 0 N-CA-C 112.914 0.709 . . . . 0.89 112.914 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.1 t -59.11 -31.97 69.41 Favored 'General case' 0 C--O 1.225 -0.205 0 CA-C-O 118.677 -0.678 . . . . 0.35 112.222 177.529 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.499 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 82.8 m 26.31 67.35 0.06 Allowed 'General case' 0 N--CA 1.455 -0.223 0 C-N-CA 128.929 2.892 . . . . 0.37 111.075 -176.185 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . 0.307 7.3 t . . . . . 0 C--O 1.253 1.264 0 O-C-N 124.489 1.118 . . . . 3.31 112.423 -164.36 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 t . . . . . 0 CA--C 1.518 -0.262 0 CA-C-O 122.943 1.354 . . . . 1.71 109.332 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.1 t80 . . . . . 0 N--CA 1.445 -0.714 0 CA-C-N 113.763 -1.562 . . . . 2.34 107.008 -175.306 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 35.6 mmtm . . . . . 0 C--O 1.225 -0.204 0 N-CA-C 113.404 0.891 . . . . 1.42 113.404 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.2 t -65.1 -39.84 93.72 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-O 118.066 -0.968 . . . . 0.31 111.947 176.126 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.2 m 32.72 72.07 0.08 Allowed 'General case' 0 C--N 1.343 0.305 0 C-N-CA 127.105 2.162 . . . . 0.47 111.309 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 6.2 p . . . . . 0 C--O 1.251 1.175 0 CA-C-O 116.477 -1.725 . . . . 1.54 113.896 -164.348 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 23.3 m . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.287 -0.634 . . . . 1.53 109.287 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 40.5 t80 . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 122.586 1.184 . . . . 2.1 107.87 -175.704 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 19.7 mmtp . . . . . 0 C--O 1.224 -0.255 0 N-CA-C 112.872 0.693 . . . . 1.25 112.872 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 7.3 t -59.51 -46.61 88.35 Favored 'General case' 0 N--CA 1.453 -0.305 0 N-CA-C 109.348 -0.612 . . . . 0.39 109.348 169.776 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 68.6 m 33.85 65.47 0.29 Allowed 'General case' 0 N--CA 1.454 -0.262 0 C-N-CA 125.891 1.677 . . . . 0.41 110.525 -172.297 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 t . . . . . 0 C--O 1.249 1.076 0 N-CA-C 106.091 -1.818 . . . . 2.69 106.091 177.376 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 36.1 m . . . . . 0 N--CA 1.451 -0.415 0 CA-C-O 121.255 0.55 . . . . 1.54 109.691 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.8 t80 . . . . . 0 N--CA 1.449 -0.52 0 N-CA-C 107.684 -1.228 . . . . 1.94 107.684 -173.241 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 57.1 mmtt . . . . . 0 C--O 1.224 -0.24 0 N-CA-C 113.013 0.746 . . . . 1.63 113.013 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.3 t -59.62 -47.99 83.42 Favored 'General case' 0 N--CA 1.452 -0.37 0 N-CA-C 109.677 -0.49 . . . . 0.47 109.677 172.334 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 98.6 m 35.84 61.69 0.71 Allowed 'General case' 0 C--N 1.341 0.211 0 C-N-CA 125.546 1.538 . . . . 0.42 109.742 -171.646 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.1 t . . . . . 0 C--O 1.249 1.033 0 CA-C-O 116.657 -1.64 . . . . 2.98 107.886 -174.161 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.54 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 82.0 m . . . . . 0 N--CA 1.446 -0.668 0 N-CA-C 114.192 1.182 . . . . 1.36 114.192 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.2 t80 . . . . . 0 N--CA 1.445 -0.722 0 N-CA-C 106.906 -1.516 . . . . 2.11 106.906 -170.932 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 10.3 mmtp . . . . . 0 CA--C 1.532 0.287 0 N-CA-C 113.938 1.088 . . . . 0.9 113.938 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.48 HG23 HG23 ' A' ' 9' ' ' THR . 13.5 t -59.01 -30.45 68.0 Favored 'General case' 0 C--O 1.224 -0.253 0 N-CA-C 113.781 1.03 . . . . 0.44 113.781 178.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.54 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 70.8 m 25.52 68.58 0.05 OUTLIER 'General case' 0 N--CA 1.456 -0.162 0 C-N-CA 129.083 2.953 . . . . 0.35 111.641 -176.344 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.48 HG23 HG23 ' A' ' 7' ' ' THR . 71.3 p . . . . . 0 C--O 1.247 0.931 0 CA-C-N 113.298 -1.774 . . . . 1.73 111.943 -166.714 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 t . . . . . 0 CA--C 1.531 0.215 0 CA-C-O 121.88 0.848 . . . . 1.78 111.036 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.2 t80 . . . . . 0 N--CA 1.446 -0.64 0 N-CA-C 107.933 -1.136 . . . . 2.19 107.933 -170.108 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp . . . . . 0 C--O 1.224 -0.265 0 N-CA-C 112.295 0.48 . . . . 0.89 112.295 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.458 HG23 HG23 ' A' ' 9' ' ' THR . 14.8 t -64.06 -35.65 81.42 Favored 'General case' 0 N--CA 1.45 -0.461 0 C-N-CA 123.024 0.53 . . . . 0.35 110.571 177.552 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 9.8 m 31.54 71.85 0.07 Allowed 'General case' 0 C--N 1.343 0.287 0 C-N-CA 126.786 2.035 . . . . 0.62 110.75 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.458 HG23 HG23 ' A' ' 7' ' ' THR . 14.9 p . . . . . 0 C--O 1.251 1.146 0 CA-C-O 115.711 -2.09 . . . . 1.58 111.663 -179.345 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.513 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 67.8 m . . . . . 0 N--CA 1.447 -0.59 0 N-CA-C 113.354 0.872 . . . . 1.46 113.354 . . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.4 t80 . . . . . 0 N--CA 1.445 -0.713 0 C-N-CA 125.935 1.694 . . . . 2.16 106.966 -166.452 . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 39.7 mmtm . . . . . 0 CA--C 1.533 0.3 0 N-CA-C 113.481 0.919 . . . . 1.77 113.481 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.473 HG23 HG23 ' A' ' 9' ' ' THR . 8.9 t -64.02 -46.46 84.36 Favored 'General case' 0 C--O 1.225 -0.215 0 C-N-CA 123.452 0.701 . . . . 0.36 111.157 175.208 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.513 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 72.8 m 38.05 70.06 0.21 Allowed 'General case' 0 CA--C 1.52 -0.192 0 C-N-CA 126.861 2.064 . . . . 0.35 110.806 -175.725 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.473 HG23 HG23 ' A' ' 7' ' ' THR . 39.1 p . . . . . 0 C--O 1.249 1.075 0 CA-C-O 116.327 -1.797 . . . . 1.58 113.925 -167.497 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.491 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 12.5 m -104.97 40.28 1.54 Allowed 'General case' 0 N--CA 1.451 -0.384 0 CA-C-N 119.453 1.024 . . . . 1.35 110.397 -178.173 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 10.4 t80 -89.99 83.06 6.08 Favored 'General case' 0 N--CA 1.444 -0.744 0 N-CA-C 107.694 -1.225 . . . . 2.02 107.694 -167.251 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.488 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.488 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 17.9 mmtp 58.54 18.38 5.7 Favored 'General case' 0 C--O 1.224 -0.283 0 C-N-CA 125.016 1.326 . . . . 0.88 112.53 -169.838 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.2 t -64.23 -29.99 71.07 Favored 'General case' 0 C--O 1.225 -0.214 0 C-N-CA 123.847 0.859 . . . . 0.47 111.842 177.496 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.491 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 95.5 m 24.39 72.99 0.03 OUTLIER 'General case' 0 C--N 1.339 0.136 0 C-N-CA 128.979 2.911 . . . . 0.41 111.729 179.616 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.454 ' OG1' HD13 ' A' ' 0' ' ' CH4 . 12.8 p . . . . . 0 C--O 1.252 1.211 0 O-C-N 125.498 1.749 . . . . 1.47 113.176 -166.237 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.454 HD13 ' OG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' DPN . . . . . 0.436 ' CE1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.549 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.8 m -108.25 43.2 1.25 Allowed 'General case' 0 N--CA 1.455 -0.218 0 CA-C-N 119.645 1.111 . . . . 1.35 110.56 -176.383 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.1 t80 -88.87 86.95 7.06 Favored 'General case' 0 N--CA 1.446 -0.638 0 N-CA-C 107.751 -1.203 . . . . 1.97 107.751 -171.28 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.483 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.483 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 8.1 mmtp 59.33 18.33 6.62 Favored 'General case' 0 C--O 1.224 -0.244 0 C-N-CA 125.239 1.416 . . . . 0.88 112.49 -171.829 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.468 HG23 HG23 ' A' ' 9' ' ' THR . 11.1 t -60.14 -44.73 94.72 Favored 'General case' 0 N--CA 1.454 -0.238 0 C-N-CA 122.746 0.418 . . . . 0.32 110.388 178.407 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.549 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 74.2 m 41.37 68.0 0.49 Allowed 'General case' 0 CA--C 1.52 -0.186 0 C-N-CA 127.228 2.211 . . . . 0.37 110.135 -179.4 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.468 HG23 HG23 ' A' ' 7' ' ' THR . 70.4 p . . . . . 0 C--O 1.249 1.058 0 CA-C-O 116.351 -1.785 . . . . 1.68 114.37 -164.489 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.464 HZ21 HB23 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' DPN . . . . . 0.413 ' CE1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.5 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 12.3 m -105.11 43.94 1.07 Allowed 'General case' 0 C--O 1.232 0.184 0 O-C-N 120.711 -1.243 . . . . 1.33 110.538 -179.122 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 19.8 t80 -91.1 86.09 6.11 Favored 'General case' 0 N--CA 1.446 -0.659 0 N-CA-C 107.854 -1.165 . . . . 1.76 107.854 -169.527 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.546 ' HD1' ' H ' ' A' ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.45 ' HE3' ' CZ2' ' A' ' 5' ' ' DTR . 29.5 mmtp 58.3 17.26 4.57 Favored 'General case' 0 C--O 1.225 -0.197 0 C-N-CA 124.655 1.182 . . . . 1.07 113.079 -171.77 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.3 t -59.3 -42.04 90.41 Favored 'General case' 0 CA--C 1.531 0.234 0 N-CA-C 110.024 -0.361 . . . . 0.27 110.024 175.472 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.5 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 93.2 m 39.75 67.52 0.46 Allowed 'General case' 0 CA--C 1.518 -0.286 0 C-N-CA 127.663 2.385 . . . . 0.46 110.807 177.278 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 11.3 p . . . . . 0 C--O 1.251 1.177 0 O-C-N 125.972 2.045 . . . . 1.5 112.588 -170.929 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.413 ' HG1' ' CE1' ' A' ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' DPN . . . . . 0.44 ' CE1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.514 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.3 m -108.04 46.67 0.94 Allowed 'General case' 0 N--CA 1.454 -0.232 0 O-C-N 120.808 -1.182 . . . . 1.35 110.574 -176.494 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.7 t80 -92.36 84.69 5.2 Favored 'General case' 0 N--CA 1.447 -0.621 0 N-CA-C 107.802 -1.184 . . . . 1.93 107.802 -171.116 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.413 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.413 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 4.2 mmtp 57.62 17.96 4.36 Favored 'General case' 0 C--O 1.225 -0.223 0 C-N-CA 125.167 1.387 . . . . 0.96 112.759 -171.034 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 9' ' ' THR . 13.2 t -60.4 -45.15 94.6 Favored 'General case' 0 N--CA 1.454 -0.263 0 C-N-CA 123.416 0.686 . . . . 0.33 110.199 177.569 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.514 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 96.3 m 41.38 70.48 0.26 Allowed 'General case' 0 CA--C 1.52 -0.177 0 C-N-CA 127.199 2.199 . . . . 0.39 110.659 179.116 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 7' ' ' THR . 23.4 p . . . . . 0 C--O 1.253 1.27 0 O-C-N 126.16 2.163 . . . . 1.53 113.712 -168.414 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.44 ' HG1' ' CE1' ' A' ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.475 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 30.2 m -110.86 48.13 0.94 Allowed 'General case' 0 CA--C 1.53 0.194 0 O-C-N 120.94 -1.1 . . . . 1.39 110.545 -178.184 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.7 t80 -94.82 85.65 4.48 Favored 'General case' 0 N--CA 1.447 -0.621 0 N-CA-C 107.686 -1.227 . . . . 1.99 107.686 -171.877 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.419 ' CZ2' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.419 ' HE2' ' CZ2' ' A' ' 5' ' ' DTR . 2.1 mmtp 58.16 18.4 5.28 Favored 'General case' 0 C--O 1.224 -0.247 0 C-N-CA 124.969 1.307 . . . . 0.98 112.876 -171.384 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.404 HG23 HG23 ' A' ' 9' ' ' THR . 9.8 t -59.38 -41.88 90.38 Favored 'General case' 0 CA--C 1.532 0.256 0 C-N-CA 122.65 0.38 . . . . 0.26 110.367 175.029 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.475 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 87.4 m 35.72 66.41 0.35 Allowed 'General case' 0 CA--C 1.52 -0.195 0 C-N-CA 127.449 2.299 . . . . 0.36 111.105 -177.42 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.404 HG23 HG23 ' A' ' 7' ' ' THR . 73.7 p . . . . . 0 C--O 1.249 1.056 0 CA-C-N 113.989 -1.459 . . . . 1.87 112.461 -163.125 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' DPN . . . . . 0.451 ' CE1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.488 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 9.0 m -106.97 44.91 1.02 Allowed 'General case' 0 CA--C 1.53 0.209 0 O-C-N 120.636 -1.29 . . . . 1.34 110.603 -178.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 t80 -91.26 84.75 5.68 Favored 'General case' 0 N--CA 1.447 -0.605 0 N-CA-C 107.836 -1.172 . . . . 1.96 107.836 -169.708 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.457 ' CZ2' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.457 ' HE3' ' CZ2' ' A' ' 5' ' ' DTR . 29.9 mmtp 59.6 17.48 6.22 Favored 'General case' 0 C--O 1.224 -0.252 0 C-N-CA 124.43 1.092 . . . . 1.22 112.96 -171.42 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 t -59.77 -41.73 91.74 Favored 'General case' 0 CA--C 1.535 0.397 0 N-CA-C 109.71 -0.478 . . . . 0.26 109.71 173.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.488 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 67.0 m 39.99 60.09 1.8 Allowed 'General case' 0 CA--C 1.519 -0.215 0 C-N-CA 127.697 2.399 . . . . 0.46 111.668 177.379 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 62.9 p . . . . . 0 C--O 1.248 1.024 0 O-C-N 125.385 1.678 . . . . 1.89 112.156 -159.746 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.451 ' HG1' ' CE1' ' A' ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' DPN . . . . . 0.467 ' CE1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.423 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.1 m -109.72 43.84 1.28 Allowed 'General case' 0 CA--C 1.53 0.179 0 O-C-N 120.912 -1.117 . . . . 1.38 110.935 -176.812 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -87.94 90.01 8.22 Favored 'General case' 0 N--CA 1.444 -0.751 0 N-CA-C 106.701 -1.592 . . . . 1.81 106.701 -172.462 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.501 ' HD1' ' H ' ' A' ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.469 ' HE3' ' CH2' ' A' ' 5' ' ' DTR . 17.7 mmtp 60.03 19.84 8.99 Favored 'General case' 0 C--O 1.226 -0.173 0 C-N-CA 124.945 1.298 . . . . 0.93 112.077 -170.489 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.448 HG23 HG23 ' A' ' 9' ' ' THR . 7.9 t -63.66 -30.01 71.17 Favored 'General case' 0 C--O 1.226 -0.174 0 CA-C-O 118.272 -0.87 . . . . 0.49 111.919 175.866 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.423 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 87.3 m 23.7 69.17 0.03 OUTLIER 'General case' 0 CA--C 1.519 -0.226 0 C-N-CA 128.677 2.791 . . . . 0.34 111.837 -176.495 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.448 HG23 HG23 ' A' ' 7' ' ' THR . 72.6 p . . . . . 0 C--O 1.251 1.184 0 CA-C-O 115.437 -2.22 . . . . 2.18 111.281 -165.284 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.467 ' HG1' ' CE1' ' A' ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.5 t -132.78 72.95 1.5 Allowed 'General case' 0 N--CA 1.457 -0.1 0 CA-C-N 120.443 1.474 . . . . 1.81 111.067 175.173 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.4 t80 -112.12 67.04 0.65 Allowed 'General case' 0 N--CA 1.445 -0.69 0 N-CA-C 107.345 -1.354 . . . . 1.86 107.345 -176.647 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.515 ' CZ3' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.515 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 47.3 mmtt 58.67 16.61 4.47 Favored 'General case' 0 C--O 1.225 -0.209 0 C-N-CA 124.746 1.218 . . . . 1.4 112.777 -170.832 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 9' ' ' THR . 10.4 t -63.23 -39.99 96.19 Favored 'General case' 0 CA--C 1.536 0.442 0 CA-C-O 119.058 -0.496 . . . . 0.3 111.022 176.412 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 7.6 m 34.85 64.94 0.39 Allowed 'General case' 0 C--N 1.344 0.346 0 C-N-CA 126.946 2.098 . . . . 0.37 111.451 177.777 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.434 ' OG1' HD13 ' A' ' 0' ' ' CH4 . 70.7 p . . . . . 0 C--O 1.252 1.233 0 CA-C-O 116.912 -1.518 . . . . 2.33 114.635 -154.63 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.434 HD13 ' OG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 t -134.35 73.29 1.49 Allowed 'General case' 0 C--N 1.339 0.125 0 CA-C-N 121.165 1.802 . . . . 1.79 110.97 173.57 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.0 t80 -112.41 69.25 0.69 Allowed 'General case' 0 N--CA 1.443 -0.777 0 N-CA-C 107.475 -1.306 . . . . 1.85 107.475 -176.413 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.487 ' CZ3' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.487 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 63.0 mmtt 57.79 18.12 4.65 Favored 'General case' 0 C--O 1.225 -0.198 0 C-N-CA 124.462 1.105 . . . . 1.34 112.717 -170.036 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.6 t -62.3 -39.25 92.4 Favored 'General case' 0 C--O 1.224 -0.247 0 CA-C-O 118.212 -0.899 . . . . 0.29 111.277 175.201 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 14.2 m 31.99 71.99 0.08 Allowed 'General case' 0 C--N 1.343 0.29 0 C-N-CA 127.013 2.125 . . . . 0.39 110.962 -178.844 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 7.3 p . . . . . 0 C--O 1.246 0.876 0 C-N-CA 126.038 1.735 . . . . 2.17 112.44 -169.05 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.511 HB12 HZ11 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 t -132.98 73.06 1.5 Allowed 'General case' 0 C--O 1.227 -0.099 0 CA-C-N 120.81 1.641 . . . . 1.8 110.745 172.82 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -111.95 67.61 0.65 Allowed 'General case' 0 N--CA 1.444 -0.734 0 N-CA-C 107.333 -1.358 . . . . 1.99 107.333 -176.757 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.507 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.507 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 25.4 mmtp 58.06 18.12 4.95 Favored 'General case' 0 C--O 1.225 -0.226 0 C-N-CA 124.469 1.108 . . . . 1.59 112.864 -169.78 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.5 t -61.03 -40.74 94.73 Favored 'General case' 0 CA--C 1.533 0.292 0 CA-C-O 118.676 -0.678 . . . . 0.33 110.788 173.55 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 10.1 m 32.28 71.01 0.09 Allowed 'General case' 0 C--N 1.343 0.315 0 C-N-CA 127.06 2.144 . . . . 0.37 110.936 -179.728 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 5.6 p . . . . . 0 C--O 1.253 1.275 0 CA-C-O 115.957 -1.973 . . . . 1.56 112.718 -167.306 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.6 t -78.36 78.06 4.84 Favored 'General case' 0 N--CA 1.446 -0.634 0 CA-C-O 122.194 0.997 . . . . 1.68 110.334 -170.845 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.407 ' H ' HG22 ' A' ' 7' ' ' THR . 49.9 t80 -124.94 53.01 1.52 Allowed 'General case' 0 N--CA 1.444 -0.729 0 C-N-CA 126.087 1.755 . . . . 2.2 106.822 -168.169 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.468 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.468 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 18.1 mmtp 50.76 18.69 0.52 Allowed 'General case' 0 N--CA 1.464 0.263 0 C-N-CA 125.579 1.552 . . . . 1.29 113.946 -168.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.425 HG23 HG23 ' A' ' 9' ' ' THR . 12.2 t -67.28 -38.2 84.68 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-O 119.148 -0.453 . . . . 0.32 111.457 176.79 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 22.2 m 31.53 71.22 0.08 Allowed 'General case' 0 N--CA 1.466 0.346 0 C-N-CA 126.893 2.077 . . . . 0.58 110.861 -170.647 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.452 ' OXT' ' HA ' ' A' ' 0' ' ' CH4 . 67.2 p . . . . . 0 C--O 1.251 1.15 0 CA-C-O 116.635 -1.65 . . . . 1.61 114.131 -166.36 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.452 ' HA ' ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.7 t -78.0 77.86 4.5 Favored 'General case' 0 N--CA 1.446 -0.641 0 CA-C-O 121.817 0.818 . . . . 1.76 110.358 -176.296 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 44.8 t80 -121.63 54.54 1.13 Allowed 'General case' 0 N--CA 1.447 -0.597 0 CA-C-O 123.461 1.6 . . . . 2.16 106.859 -167.756 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.443 ' CH2' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.443 ' HE2' ' CH2' ' A' ' 5' ' ' DTR . 52.2 mmtt 54.67 14.5 0.87 Allowed 'General case' 0 N--CA 1.464 0.242 0 C-N-CA 124.796 1.239 . . . . 1.11 114.097 -170.453 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.44 HG23 HG23 ' A' ' 9' ' ' THR . 14.0 t -67.2 -28.02 67.74 Favored 'General case' 0 N--CA 1.449 -0.5 0 CA-C-O 117.409 -1.282 . . . . 0.4 112.504 176.089 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.8 m 26.21 71.97 0.04 OUTLIER 'General case' 0 C--N 1.344 0.33 0 C-N-CA 127.647 2.379 . . . . 0.52 111.22 -176.005 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.44 HG23 HG23 ' A' ' 7' ' ' THR . 30.6 p . . . . . 0 C--O 1.251 1.154 0 CA-C-O 115.433 -2.222 . . . . 1.63 113.26 -169.25 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 t -82.03 76.53 8.92 Favored 'General case' 0 N--CA 1.443 -0.783 0 CA-C-O 121.908 0.861 . . . . 1.71 110.774 -174.482 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.9 t80 -120.21 59.11 0.9 Allowed 'General case' 0 N--CA 1.446 -0.628 0 CA-C-O 123.405 1.574 . . . . 2.1 107.283 -171.339 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.437 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.437 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 7.9 mmtp 53.23 18.34 1.22 Allowed 'General case' 0 C--O 1.224 -0.283 0 C-N-CA 125.084 1.354 . . . . 1.08 113.388 -168.859 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.411 HG23 HG23 ' A' ' 9' ' ' THR . 11.5 t -64.78 -38.82 92.26 Favored 'General case' 0 N--CA 1.454 -0.254 0 CA-C-N 117.961 0.346 . . . . 0.28 110.758 174.081 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.447 ' C ' HD23 ' A' ' 0' ' ' CH4 . 10.6 m 33.25 69.91 0.12 Allowed 'General case' 0 C--N 1.342 0.267 0 C-N-CA 126.517 1.927 . . . . 0.52 110.654 -173.14 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.426 ' O ' ' HA ' ' A' ' 0' ' ' CH4 . 65.6 p . . . . . 0 C--O 1.253 1.265 0 CA-C-O 116.296 -1.812 . . . . 2.12 113.187 -165.539 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.447 HD23 ' C ' ' A' ' 8' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' DPN . . . . . 0.429 ' CZ ' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.538 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 45.5 m -96.55 44.35 1.06 Allowed 'General case' 0 N--CA 1.45 -0.446 0 O-C-N 120.929 -1.107 . . . . 1.26 110.919 175.859 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -79.11 99.78 7.1 Favored 'General case' 0 N--CA 1.444 -0.731 0 N-CA-C 106.57 -1.641 . . . . 2.04 106.57 -178.88 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.489 ' CZ2' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.489 ' HE3' ' CZ2' ' A' ' 5' ' ' DTR . 25.8 mmtp 55.93 22.49 5.78 Favored 'General case' 0 C--O 1.225 -0.202 0 C-N-CA 124.901 1.28 . . . . 1.08 113.082 -169.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.52 HG23 HG22 ' A' ' 9' ' ' THR . 5.8 t -57.16 -43.12 82.24 Favored 'General case' 0 CA--C 1.536 0.425 0 CA-C-N 118.312 0.506 . . . . 0.44 109.829 172.554 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.538 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 71.5 m 43.65 62.84 1.76 Allowed 'General case' 0 N--CA 1.454 -0.273 0 C-N-CA 127.616 2.366 . . . . 0.5 110.561 -179.842 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.52 HG22 HG23 ' A' ' 7' ' ' THR . 5.8 t . . . . . 0 C--O 1.253 1.238 0 CA-C-N 113.636 -1.62 . . . . 3.63 107.739 -166.242 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.513 HD13 ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' DPN . . . . . 0.42 ' CD1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.499 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 38.6 m -110.82 41.6 1.77 Allowed 'General case' 0 N--CA 1.453 -0.284 0 CA-C-N 119.744 1.157 . . . . 1.32 110.487 -177.327 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 24.3 t80 -85.35 86.94 7.34 Favored 'General case' 0 N--CA 1.446 -0.642 0 N-CA-C 107.868 -1.16 . . . . 2.02 107.868 -172.223 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.539 ' HD1' ' H ' ' A' ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.516 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 13.1 mmtp 58.01 18.44 5.13 Favored 'General case' 0 C--O 1.225 -0.196 0 C-N-CA 125.289 1.436 . . . . 0.89 112.914 -170.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.1 t -59.11 -31.97 69.41 Favored 'General case' 0 C--O 1.225 -0.205 0 CA-C-O 118.677 -0.678 . . . . 0.35 112.222 177.529 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.499 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 82.8 m 26.31 67.35 0.06 Allowed 'General case' 0 N--CA 1.455 -0.223 0 C-N-CA 128.929 2.892 . . . . 0.37 111.075 -176.185 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.485 ' OXT' ' HA ' ' A' ' 0' ' ' CH4 0.307 7.3 t . . . . . 0 C--O 1.253 1.264 0 O-C-N 124.489 1.118 . . . . 3.31 112.423 -164.36 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.485 ' HA ' ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 t -139.56 66.45 1.4 Allowed 'General case' 0 CA--C 1.518 -0.262 0 CA-C-N 121.435 1.925 . . . . 1.71 109.332 179.509 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.1 t80 -110.64 58.66 0.61 Allowed 'General case' 0 N--CA 1.445 -0.714 0 CA-C-N 113.763 -1.562 . . . . 2.34 107.008 -175.306 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 35.6 mmtm 55.6 18.89 2.98 Favored 'General case' 0 C--O 1.225 -0.204 0 C-N-CA 124.045 0.938 . . . . 1.42 113.404 -168.324 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.2 t -65.1 -39.84 93.72 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-O 118.066 -0.968 . . . . 0.31 111.947 176.126 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.2 m 32.72 72.07 0.08 Allowed 'General case' 0 C--N 1.343 0.305 0 C-N-CA 127.105 2.162 . . . . 0.47 111.309 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 6.2 p . . . . . 0 C--O 1.251 1.175 0 CA-C-O 116.477 -1.725 . . . . 1.54 113.896 -164.348 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' DPN . . . . . 0.408 ' CE2' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 23.3 m -122.31 65.86 0.93 Allowed 'General case' 0 N--CA 1.452 -0.36 0 CA-C-N 119.398 0.999 . . . . 1.53 109.287 179.444 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 40.5 t80 -118.02 75.8 1.03 Allowed 'General case' 0 N--CA 1.449 -0.521 0 CA-C-O 122.586 1.184 . . . . 2.1 107.87 -175.704 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.462 ' CH2' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.462 ' HE3' ' CH2' ' A' ' 5' ' ' DTR . 19.7 mmtp 53.19 21.62 2.29 Favored 'General case' 0 C--O 1.224 -0.255 0 C-N-CA 125.14 1.376 . . . . 1.25 112.872 -168.728 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 7.3 t -59.51 -46.61 88.35 Favored 'General case' 0 N--CA 1.453 -0.305 0 N-CA-C 109.348 -0.612 . . . . 0.39 109.348 169.776 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 68.6 m 33.85 65.47 0.29 Allowed 'General case' 0 N--CA 1.454 -0.262 0 C-N-CA 125.891 1.677 . . . . 0.41 110.525 -172.297 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.43 ' O ' HD12 ' A' ' 0' ' ' CH4 . 1.5 t . . . . . 0 C--O 1.249 1.076 0 N-CA-C 106.091 -1.818 . . . . 2.69 106.091 177.376 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.662 HB22 HZ21 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 36.1 m -123.44 61.97 1.04 Allowed 'General case' 0 N--CA 1.451 -0.415 0 CA-C-N 119.612 1.097 . . . . 1.54 109.691 -174.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.8 t80 -114.01 74.29 0.86 Allowed 'General case' 0 N--CA 1.449 -0.52 0 N-CA-C 107.684 -1.228 . . . . 1.94 107.684 -173.241 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.493 ' CZ3' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.493 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 57.1 mmtt 54.43 19.59 2.38 Favored 'General case' 0 C--O 1.224 -0.24 0 C-N-CA 125.093 1.357 . . . . 1.63 113.013 -169.382 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.3 t -59.62 -47.99 83.42 Favored 'General case' 0 N--CA 1.452 -0.37 0 N-CA-C 109.677 -0.49 . . . . 0.47 109.677 172.334 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 98.6 m 35.84 61.69 0.71 Allowed 'General case' 0 C--N 1.341 0.211 0 C-N-CA 125.546 1.538 . . . . 0.42 109.742 -171.646 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.549 ' OXT' ' HA ' ' A' ' 0' ' ' CH4 . 2.1 t . . . . . 0 C--O 1.249 1.033 0 CA-C-O 116.657 -1.64 . . . . 2.98 107.886 -174.161 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.549 ' HA ' ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' DPN . . . . . 0.841 ' H2 ' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.54 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 82.0 m 41.98 27.88 0.08 Allowed 'General case' 0 N--CA 1.446 -0.668 0 C-N-CA 125.064 1.346 . . . . 1.36 114.192 -169.583 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.2 t80 -91.68 72.2 5.84 Favored 'General case' 0 N--CA 1.445 -0.722 0 N-CA-C 106.906 -1.516 . . . . 2.11 106.906 -170.932 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.575 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.575 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 10.3 mmtp 60.68 11.86 3.36 Favored 'General case' 0 CA--C 1.532 0.287 0 C-N-CA 125.136 1.374 . . . . 0.9 113.938 -173.732 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.48 HG23 HG23 ' A' ' 9' ' ' THR . 13.5 t -59.01 -30.45 68.0 Favored 'General case' 0 C--O 1.224 -0.253 0 N-CA-C 113.781 1.03 . . . . 0.44 113.781 178.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.54 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 70.8 m 25.52 68.58 0.05 OUTLIER 'General case' 0 N--CA 1.456 -0.162 0 C-N-CA 129.083 2.953 . . . . 0.35 111.641 -176.344 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.48 HG23 HG23 ' A' ' 7' ' ' THR . 71.3 p . . . . . 0 C--O 1.247 0.931 0 CA-C-N 113.298 -1.774 . . . . 1.73 111.943 -166.714 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.841 ' HG1' ' H2 ' ' A' ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 t -86.53 64.59 8.61 Favored 'General case' 0 CA--C 1.531 0.215 0 CA-C-O 121.88 0.848 . . . . 1.78 111.036 -175.178 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.2 t80 -100.02 79.63 2.21 Favored 'General case' 0 N--CA 1.446 -0.64 0 N-CA-C 107.933 -1.136 . . . . 2.19 107.933 -170.108 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' DTR . . . . . 0.426 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.426 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 7.1 mmtp 59.17 16.82 5.12 Favored 'General case' 0 C--O 1.224 -0.265 0 C-N-CA 125.018 1.327 . . . . 0.89 112.295 -170.232 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.458 HG23 HG23 ' A' ' 9' ' ' THR . 14.8 t -64.06 -35.65 81.42 Favored 'General case' 0 N--CA 1.45 -0.461 0 C-N-CA 123.024 0.53 . . . . 0.35 110.571 177.552 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 9.8 m 31.54 71.85 0.07 Allowed 'General case' 0 C--N 1.343 0.287 0 C-N-CA 126.786 2.035 . . . . 0.62 110.75 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.458 HG23 HG23 ' A' ' 7' ' ' THR . 14.9 p . . . . . 0 C--O 1.251 1.146 0 CA-C-O 115.711 -2.09 . . . . 1.58 111.663 -179.345 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . 0.506 HB12 HZ11 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.513 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 67.8 m 43.04 25.25 0.05 OUTLIER 'General case' 0 N--CA 1.447 -0.59 0 C-N-CA 126.644 1.978 . . . . 1.46 113.354 -173.938 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.4 t80 -95.4 65.49 2.75 Favored 'General case' 0 N--CA 1.445 -0.713 0 C-N-CA 125.935 1.694 . . . . 2.16 106.966 -166.452 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 39.7 mmtm 57.34 18.3 4.27 Favored 'General case' 0 CA--C 1.533 0.3 0 C-N-CA 124.01 0.924 . . . . 1.77 113.481 -168.644 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.473 HG23 HG23 ' A' ' 9' ' ' THR . 8.9 t -64.02 -46.46 84.36 Favored 'General case' 0 C--O 1.225 -0.215 0 C-N-CA 123.452 0.701 . . . . 0.36 111.157 175.208 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.513 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 72.8 m 38.05 70.06 0.21 Allowed 'General case' 0 CA--C 1.52 -0.192 0 C-N-CA 126.861 2.064 . . . . 0.35 110.806 -175.725 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.473 HG23 HG23 ' A' ' 7' ' ' THR . 39.1 p . . . . . 0 C--O 1.249 1.075 0 CA-C-O 116.327 -1.797 . . . . 1.58 113.925 -167.497 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.491 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 12.5 m . . . . . 0 N--CA 1.451 -0.384 0 CA-C-O 121.575 0.703 . . . . 1.35 110.397 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 10.4 t80 . . . . . 0 N--CA 1.444 -0.744 0 N-CA-C 107.694 -1.225 . . . . 2.02 107.694 -167.251 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 17.9 mmtp . . . . . 0 C--O 1.224 -0.283 0 N-CA-C 112.53 0.567 . . . . 0.88 112.53 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.2 t -64.23 -29.99 71.07 Favored 'General case' 0 C--O 1.225 -0.214 0 C-N-CA 123.847 0.859 . . . . 0.47 111.842 177.496 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.491 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 95.5 m 24.39 72.99 0.03 OUTLIER 'General case' 0 C--N 1.339 0.136 0 C-N-CA 128.979 2.911 . . . . 0.41 111.729 179.616 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 12.8 p . . . . . 0 C--O 1.252 1.211 0 O-C-N 125.498 1.749 . . . . 1.47 113.176 -166.237 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.549 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.8 m . . . . . 0 N--CA 1.455 -0.218 0 CA-C-O 121.761 0.791 . . . . 1.35 110.56 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.1 t80 . . . . . 0 N--CA 1.446 -0.638 0 N-CA-C 107.751 -1.203 . . . . 1.97 107.751 -171.28 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.1 mmtp . . . . . 0 C--O 1.224 -0.244 0 N-CA-C 112.49 0.552 . . . . 0.88 112.49 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.468 HG23 HG23 ' A' ' 9' ' ' THR . 11.1 t -60.14 -44.73 94.72 Favored 'General case' 0 N--CA 1.454 -0.238 0 C-N-CA 122.746 0.418 . . . . 0.32 110.388 178.407 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.549 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 74.2 m 41.37 68.0 0.49 Allowed 'General case' 0 CA--C 1.52 -0.186 0 C-N-CA 127.228 2.211 . . . . 0.37 110.135 -179.4 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.468 HG23 HG23 ' A' ' 7' ' ' THR . 70.4 p . . . . . 0 C--O 1.249 1.058 0 CA-C-O 116.351 -1.785 . . . . 1.68 114.37 -164.489 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.5 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 12.3 m . . . . . 0 C--O 1.232 0.184 0 CA-C-O 121.679 0.752 . . . . 1.33 110.538 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 19.8 t80 . . . . . 0 N--CA 1.446 -0.659 0 N-CA-C 107.854 -1.165 . . . . 1.76 107.854 -169.527 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 29.5 mmtp . . . . . 0 C--O 1.225 -0.197 0 N-CA-C 113.079 0.77 . . . . 1.07 113.079 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.3 t -59.3 -42.04 90.41 Favored 'General case' 0 CA--C 1.531 0.234 0 N-CA-C 110.024 -0.361 . . . . 0.27 110.024 175.472 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.5 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 93.2 m 39.75 67.52 0.46 Allowed 'General case' 0 CA--C 1.518 -0.286 0 C-N-CA 127.663 2.385 . . . . 0.46 110.807 177.278 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 11.3 p . . . . . 0 C--O 1.251 1.177 0 O-C-N 125.972 2.045 . . . . 1.5 112.588 -170.929 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.514 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.3 m . . . . . 0 N--CA 1.454 -0.232 0 CA-C-O 121.635 0.731 . . . . 1.35 110.574 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.7 t80 . . . . . 0 N--CA 1.447 -0.621 0 N-CA-C 107.802 -1.184 . . . . 1.93 107.802 -171.116 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 4.2 mmtp . . . . . 0 C--O 1.225 -0.223 0 N-CA-C 112.759 0.651 . . . . 0.96 112.759 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 9' ' ' THR . 13.2 t -60.4 -45.15 94.6 Favored 'General case' 0 N--CA 1.454 -0.263 0 C-N-CA 123.416 0.686 . . . . 0.33 110.199 177.569 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.514 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 96.3 m 41.38 70.48 0.26 Allowed 'General case' 0 CA--C 1.52 -0.177 0 C-N-CA 127.199 2.199 . . . . 0.39 110.659 179.116 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 7' ' ' THR . 23.4 p . . . . . 0 C--O 1.253 1.27 0 O-C-N 126.16 2.163 . . . . 1.53 113.712 -168.414 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.475 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 30.2 m . . . . . 0 CA--C 1.53 0.194 0 CA-C-O 121.602 0.715 . . . . 1.39 110.545 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.7 t80 . . . . . 0 N--CA 1.447 -0.621 0 N-CA-C 107.686 -1.227 . . . . 1.99 107.686 -171.877 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 2.1 mmtp . . . . . 0 C--O 1.224 -0.247 0 N-CA-C 112.876 0.695 . . . . 0.98 112.876 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.404 HG23 HG23 ' A' ' 9' ' ' THR . 9.8 t -59.38 -41.88 90.38 Favored 'General case' 0 CA--C 1.532 0.256 0 C-N-CA 122.65 0.38 . . . . 0.26 110.367 175.029 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.475 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 87.4 m 35.72 66.41 0.35 Allowed 'General case' 0 CA--C 1.52 -0.195 0 C-N-CA 127.449 2.299 . . . . 0.36 111.105 -177.42 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.404 HG23 HG23 ' A' ' 7' ' ' THR . 73.7 p . . . . . 0 C--O 1.249 1.056 0 CA-C-N 113.989 -1.459 . . . . 1.87 112.461 -163.125 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.488 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 9.0 m . . . . . 0 CA--C 1.53 0.209 0 CA-C-O 121.678 0.751 . . . . 1.34 110.603 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 t80 . . . . . 0 N--CA 1.447 -0.605 0 N-CA-C 107.836 -1.172 . . . . 1.96 107.836 -169.708 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 29.9 mmtp . . . . . 0 C--O 1.224 -0.252 0 N-CA-C 112.96 0.726 . . . . 1.22 112.96 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 t -59.77 -41.73 91.74 Favored 'General case' 0 CA--C 1.535 0.397 0 N-CA-C 109.71 -0.478 . . . . 0.26 109.71 173.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.488 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 67.0 m 39.99 60.09 1.8 Allowed 'General case' 0 CA--C 1.519 -0.215 0 C-N-CA 127.697 2.399 . . . . 0.46 111.668 177.379 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 62.9 p . . . . . 0 C--O 1.248 1.024 0 O-C-N 125.385 1.678 . . . . 1.89 112.156 -159.746 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.423 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.1 m . . . . . 0 CA--C 1.53 0.179 0 CA-C-O 121.533 0.683 . . . . 1.38 110.935 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.444 -0.751 0 N-CA-C 106.701 -1.592 . . . . 1.81 106.701 -172.462 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 17.7 mmtp . . . . . 0 C--O 1.226 -0.173 0 N-CA-C 112.077 0.399 . . . . 0.93 112.077 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.448 HG23 HG23 ' A' ' 9' ' ' THR . 7.9 t -63.66 -30.01 71.17 Favored 'General case' 0 C--O 1.226 -0.174 0 CA-C-O 118.272 -0.87 . . . . 0.49 111.919 175.866 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.423 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 87.3 m 23.7 69.17 0.03 OUTLIER 'General case' 0 CA--C 1.519 -0.226 0 C-N-CA 128.677 2.791 . . . . 0.34 111.837 -176.495 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.448 HG23 HG23 ' A' ' 7' ' ' THR . 72.6 p . . . . . 0 C--O 1.251 1.184 0 CA-C-O 115.437 -2.22 . . . . 2.18 111.281 -165.284 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.5 t . . . . . 0 N--CA 1.457 -0.1 0 CA-C-O 122.284 1.04 . . . . 1.81 111.067 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.4 t80 . . . . . 0 N--CA 1.445 -0.69 0 N-CA-C 107.345 -1.354 . . . . 1.86 107.345 -176.647 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 47.3 mmtt . . . . . 0 C--O 1.225 -0.209 0 N-CA-C 112.777 0.658 . . . . 1.4 112.777 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 9' ' ' THR . 10.4 t -63.23 -39.99 96.19 Favored 'General case' 0 CA--C 1.536 0.442 0 CA-C-O 119.058 -0.496 . . . . 0.3 111.022 176.412 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 7.6 m 34.85 64.94 0.39 Allowed 'General case' 0 C--N 1.344 0.346 0 C-N-CA 126.946 2.098 . . . . 0.37 111.451 177.777 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 7' ' ' THR . 70.7 p . . . . . 0 C--O 1.252 1.233 0 CA-C-O 116.912 -1.518 . . . . 2.33 114.635 -154.63 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 t . . . . . 0 C--O 1.227 -0.102 0 CA-C-O 122.089 0.947 . . . . 1.79 110.97 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.0 t80 . . . . . 0 N--CA 1.443 -0.777 0 N-CA-C 107.475 -1.306 . . . . 1.85 107.475 -176.413 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 63.0 mmtt . . . . . 0 C--O 1.225 -0.198 0 N-CA-C 112.717 0.636 . . . . 1.34 112.717 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.6 t -62.3 -39.25 92.4 Favored 'General case' 0 C--O 1.224 -0.247 0 CA-C-O 118.212 -0.899 . . . . 0.29 111.277 175.201 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 14.2 m 31.99 71.99 0.08 Allowed 'General case' 0 C--N 1.343 0.29 0 C-N-CA 127.013 2.125 . . . . 0.39 110.962 -178.844 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 7.3 p . . . . . 0 C--O 1.246 0.876 0 C-N-CA 126.038 1.735 . . . . 2.17 112.44 -169.05 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 t . . . . . 0 C--O 1.227 -0.099 0 CA-C-O 122.211 1.005 . . . . 1.8 110.745 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 33.7 t80 . . . . . 0 N--CA 1.444 -0.734 0 N-CA-C 107.333 -1.358 . . . . 1.99 107.333 -176.757 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 25.4 mmtp . . . . . 0 C--O 1.225 -0.226 0 N-CA-C 112.864 0.69 . . . . 1.59 112.864 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.5 t -61.03 -40.74 94.73 Favored 'General case' 0 CA--C 1.533 0.292 0 CA-C-O 118.676 -0.678 . . . . 0.33 110.788 173.55 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 10.1 m 32.28 71.01 0.09 Allowed 'General case' 0 C--N 1.343 0.315 0 C-N-CA 127.06 2.144 . . . . 0.37 110.936 -179.728 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 5.6 p . . . . . 0 C--O 1.253 1.275 0 CA-C-O 115.957 -1.973 . . . . 1.56 112.718 -167.306 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.6 t . . . . . 0 N--CA 1.446 -0.634 0 CA-C-O 122.194 0.997 . . . . 1.68 110.334 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.407 ' H ' HG22 ' A' ' 7' ' ' THR . 49.9 t80 . . . . . 0 N--CA 1.444 -0.729 0 C-N-CA 126.087 1.755 . . . . 2.2 106.822 -168.169 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 18.1 mmtp . . . . . 0 N--CA 1.464 0.263 0 N-CA-C 113.946 1.091 . . . . 1.29 113.946 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.425 HG23 HG23 ' A' ' 9' ' ' THR . 12.2 t -67.28 -38.2 84.68 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-O 119.148 -0.453 . . . . 0.32 111.457 176.79 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 22.2 m 31.53 71.22 0.08 Allowed 'General case' 0 N--CA 1.466 0.346 0 C-N-CA 126.893 2.077 . . . . 0.58 110.861 -170.647 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.425 HG23 HG23 ' A' ' 7' ' ' THR . 67.2 p . . . . . 0 C--O 1.251 1.15 0 CA-C-O 116.635 -1.65 . . . . 1.61 114.131 -166.36 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.7 t . . . . . 0 N--CA 1.446 -0.641 0 CA-C-O 121.817 0.818 . . . . 1.76 110.358 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 44.8 t80 . . . . . 0 N--CA 1.447 -0.597 0 CA-C-O 123.461 1.6 . . . . 2.16 106.859 -167.756 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 52.2 mmtt . . . . . 0 N--CA 1.464 0.242 0 N-CA-C 114.097 1.147 . . . . 1.11 114.097 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.44 HG23 HG23 ' A' ' 9' ' ' THR . 14.0 t -67.2 -28.02 67.74 Favored 'General case' 0 N--CA 1.449 -0.5 0 CA-C-O 117.409 -1.282 . . . . 0.4 112.504 176.089 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.8 m 26.21 71.97 0.04 OUTLIER 'General case' 0 C--N 1.344 0.33 0 C-N-CA 127.647 2.379 . . . . 0.52 111.22 -176.005 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.44 HG23 HG23 ' A' ' 7' ' ' THR . 30.6 p . . . . . 0 C--O 1.251 1.154 0 CA-C-O 115.433 -2.222 . . . . 1.63 113.26 -169.25 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 t . . . . . 0 N--CA 1.443 -0.783 0 CA-C-O 121.908 0.861 . . . . 1.71 110.774 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.9 t80 . . . . . 0 N--CA 1.446 -0.628 0 CA-C-O 123.405 1.574 . . . . 2.1 107.283 -171.339 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.9 mmtp . . . . . 0 C--O 1.224 -0.283 0 N-CA-C 113.388 0.884 . . . . 1.08 113.388 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.411 HG23 HG23 ' A' ' 9' ' ' THR . 11.5 t -64.78 -38.82 92.26 Favored 'General case' 0 N--CA 1.454 -0.254 0 CA-C-N 117.961 0.346 . . . . 0.28 110.758 174.081 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 10.6 m 33.25 69.91 0.12 Allowed 'General case' 0 C--N 1.342 0.267 0 C-N-CA 126.517 1.927 . . . . 0.52 110.654 -173.14 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.411 HG23 HG23 ' A' ' 7' ' ' THR . 65.6 p . . . . . 0 C--O 1.253 1.265 0 CA-C-O 116.296 -1.812 . . . . 2.12 113.187 -165.539 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.538 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 45.5 m . . . . . 0 N--CA 1.45 -0.446 0 CA-C-O 121.145 0.498 . . . . 1.26 110.919 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.444 -0.731 0 N-CA-C 106.57 -1.641 . . . . 2.04 106.57 -178.88 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 25.8 mmtp . . . . . 0 C--O 1.225 -0.202 0 N-CA-C 113.082 0.771 . . . . 1.08 113.082 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.52 HG23 HG22 ' A' ' 9' ' ' THR . 5.8 t -57.16 -43.12 82.24 Favored 'General case' 0 CA--C 1.536 0.425 0 CA-C-N 118.312 0.506 . . . . 0.44 109.829 172.554 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.538 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 71.5 m 43.65 62.84 1.76 Allowed 'General case' 0 N--CA 1.454 -0.273 0 C-N-CA 127.616 2.366 . . . . 0.5 110.561 -179.842 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.52 HG22 HG23 ' A' ' 7' ' ' THR . 5.8 t . . . . . 0 C--O 1.253 1.238 0 CA-C-N 113.636 -1.62 . . . . 3.63 107.739 -166.242 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.499 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 38.6 m . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 121.794 0.807 . . . . 1.32 110.487 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 24.3 t80 . . . . . 0 N--CA 1.446 -0.642 0 N-CA-C 107.868 -1.16 . . . . 2.02 107.868 -172.223 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 13.1 mmtp . . . . . 0 C--O 1.225 -0.196 0 N-CA-C 112.914 0.709 . . . . 0.89 112.914 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.1 t -59.11 -31.97 69.41 Favored 'General case' 0 C--O 1.225 -0.205 0 CA-C-O 118.677 -0.678 . . . . 0.35 112.222 177.529 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.499 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 82.8 m 26.31 67.35 0.06 Allowed 'General case' 0 N--CA 1.455 -0.223 0 C-N-CA 128.929 2.892 . . . . 0.37 111.075 -176.185 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . 0.307 7.3 t . . . . . 0 C--O 1.253 1.264 0 O-C-N 124.489 1.118 . . . . 3.31 112.423 -164.36 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 t . . . . . 0 CA--C 1.518 -0.262 0 CA-C-O 122.943 1.354 . . . . 1.71 109.332 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.1 t80 . . . . . 0 N--CA 1.445 -0.714 0 CA-C-N 113.763 -1.562 . . . . 2.34 107.008 -175.306 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 35.6 mmtm . . . . . 0 C--O 1.225 -0.204 0 N-CA-C 113.404 0.891 . . . . 1.42 113.404 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.2 t -65.1 -39.84 93.72 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-O 118.066 -0.968 . . . . 0.31 111.947 176.126 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.2 m 32.72 72.07 0.08 Allowed 'General case' 0 C--N 1.343 0.305 0 C-N-CA 127.105 2.162 . . . . 0.47 111.309 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 6.2 p . . . . . 0 C--O 1.251 1.175 0 CA-C-O 116.477 -1.725 . . . . 1.54 113.896 -164.348 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 23.3 m . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.287 -0.634 . . . . 1.53 109.287 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 40.5 t80 . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 122.586 1.184 . . . . 2.1 107.87 -175.704 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 19.7 mmtp . . . . . 0 C--O 1.224 -0.255 0 N-CA-C 112.872 0.693 . . . . 1.25 112.872 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 7.3 t -59.51 -46.61 88.35 Favored 'General case' 0 N--CA 1.453 -0.305 0 N-CA-C 109.348 -0.612 . . . . 0.39 109.348 169.776 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 68.6 m 33.85 65.47 0.29 Allowed 'General case' 0 N--CA 1.454 -0.262 0 C-N-CA 125.891 1.677 . . . . 0.41 110.525 -172.297 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 1.5 t . . . . . 0 C--O 1.249 1.076 0 N-CA-C 106.091 -1.818 . . . . 2.69 106.091 177.376 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 36.1 m . . . . . 0 N--CA 1.451 -0.415 0 CA-C-O 121.255 0.55 . . . . 1.54 109.691 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.8 t80 . . . . . 0 N--CA 1.449 -0.52 0 N-CA-C 107.684 -1.228 . . . . 1.94 107.684 -173.241 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 57.1 mmtt . . . . . 0 C--O 1.224 -0.24 0 N-CA-C 113.013 0.746 . . . . 1.63 113.013 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.3 t -59.62 -47.99 83.42 Favored 'General case' 0 N--CA 1.452 -0.37 0 N-CA-C 109.677 -0.49 . . . . 0.47 109.677 172.334 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 98.6 m 35.84 61.69 0.71 Allowed 'General case' 0 C--N 1.341 0.211 0 C-N-CA 125.546 1.538 . . . . 0.42 109.742 -171.646 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 2.1 t . . . . . 0 C--O 1.249 1.033 0 CA-C-O 116.657 -1.64 . . . . 2.98 107.886 -174.161 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.54 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 82.0 m . . . . . 0 N--CA 1.446 -0.668 0 N-CA-C 114.192 1.182 . . . . 1.36 114.192 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.2 t80 . . . . . 0 N--CA 1.445 -0.722 0 N-CA-C 106.906 -1.516 . . . . 2.11 106.906 -170.932 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 10.3 mmtp . . . . . 0 CA--C 1.532 0.287 0 N-CA-C 113.938 1.088 . . . . 0.9 113.938 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.48 HG23 HG23 ' A' ' 9' ' ' THR . 13.5 t -59.01 -30.45 68.0 Favored 'General case' 0 C--O 1.224 -0.253 0 N-CA-C 113.781 1.03 . . . . 0.44 113.781 178.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.54 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 70.8 m 25.52 68.58 0.05 OUTLIER 'General case' 0 N--CA 1.456 -0.162 0 C-N-CA 129.083 2.953 . . . . 0.35 111.641 -176.344 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.48 HG23 HG23 ' A' ' 7' ' ' THR . 71.3 p . . . . . 0 C--O 1.247 0.931 0 CA-C-N 113.298 -1.774 . . . . 1.73 111.943 -166.714 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 t . . . . . 0 CA--C 1.531 0.215 0 CA-C-O 121.88 0.848 . . . . 1.78 111.036 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.2 t80 . . . . . 0 N--CA 1.446 -0.64 0 N-CA-C 107.933 -1.136 . . . . 2.19 107.933 -170.108 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.1 mmtp . . . . . 0 C--O 1.224 -0.265 0 N-CA-C 112.295 0.48 . . . . 0.89 112.295 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.458 HG23 HG23 ' A' ' 9' ' ' THR . 14.8 t -64.06 -35.65 81.42 Favored 'General case' 0 N--CA 1.45 -0.461 0 C-N-CA 123.024 0.53 . . . . 0.35 110.571 177.552 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 9.8 m 31.54 71.85 0.07 Allowed 'General case' 0 C--N 1.343 0.287 0 C-N-CA 126.786 2.035 . . . . 0.62 110.75 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.458 HG23 HG23 ' A' ' 7' ' ' THR . 14.9 p . . . . . 0 C--O 1.251 1.146 0 CA-C-O 115.711 -2.09 . . . . 1.58 111.663 -179.345 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.513 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 67.8 m . . . . . 0 N--CA 1.447 -0.59 0 N-CA-C 113.354 0.872 . . . . 1.46 113.354 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.4 t80 . . . . . 0 N--CA 1.445 -0.713 0 C-N-CA 125.935 1.694 . . . . 2.16 106.966 -166.452 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 39.7 mmtm . . . . . 0 CA--C 1.533 0.3 0 N-CA-C 113.481 0.919 . . . . 1.77 113.481 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.473 HG23 HG23 ' A' ' 9' ' ' THR . 8.9 t -64.02 -46.46 84.36 Favored 'General case' 0 C--O 1.225 -0.215 0 C-N-CA 123.452 0.701 . . . . 0.36 111.157 175.208 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.513 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 72.8 m 38.05 70.06 0.21 Allowed 'General case' 0 CA--C 1.52 -0.192 0 C-N-CA 126.861 2.064 . . . . 0.35 110.806 -175.725 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.473 HG23 HG23 ' A' ' 7' ' ' THR . 39.1 p . . . . . 0 C--O 1.249 1.075 0 CA-C-O 116.327 -1.797 . . . . 1.58 113.925 -167.497 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.491 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 12.5 m -104.97 40.28 1.54 Allowed 'General case' 0 N--CA 1.451 -0.384 0 CA-C-N 119.453 1.024 . . . . 1.35 110.397 -178.173 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 10.4 t80 -89.99 83.06 6.08 Favored 'General case' 0 N--CA 1.444 -0.744 0 N-CA-C 107.694 -1.225 . . . . 2.02 107.694 -167.251 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.488 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.488 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 17.9 mmtp 58.54 18.38 5.7 Favored 'General case' 0 C--O 1.224 -0.283 0 C-N-CA 125.016 1.326 . . . . 0.88 112.53 -169.838 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.2 t -64.23 -29.99 71.07 Favored 'General case' 0 C--O 1.225 -0.214 0 C-N-CA 123.847 0.859 . . . . 0.47 111.842 177.496 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.491 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 95.5 m 24.39 72.99 0.03 OUTLIER 'General case' 0 C--N 1.339 0.136 0 C-N-CA 128.979 2.911 . . . . 0.41 111.729 179.616 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.454 ' OG1' HD13 ' A' ' 0' ' ' CH4 . 12.8 p . . . . . 0 C--O 1.252 1.211 0 O-C-N 125.498 1.749 . . . . 1.47 113.176 -166.237 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.454 HD13 ' OG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . 0.436 ' CE1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.549 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.8 m -108.25 43.2 1.25 Allowed 'General case' 0 N--CA 1.455 -0.218 0 CA-C-N 119.645 1.111 . . . . 1.35 110.56 -176.383 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.1 t80 -88.87 86.95 7.06 Favored 'General case' 0 N--CA 1.446 -0.638 0 N-CA-C 107.751 -1.203 . . . . 1.97 107.751 -171.28 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.483 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.483 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 8.1 mmtp 59.33 18.33 6.62 Favored 'General case' 0 C--O 1.224 -0.244 0 C-N-CA 125.239 1.416 . . . . 0.88 112.49 -171.829 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.468 HG23 HG23 ' A' ' 9' ' ' THR . 11.1 t -60.14 -44.73 94.72 Favored 'General case' 0 N--CA 1.454 -0.238 0 C-N-CA 122.746 0.418 . . . . 0.32 110.388 178.407 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.549 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 74.2 m 41.37 68.0 0.49 Allowed 'General case' 0 CA--C 1.52 -0.186 0 C-N-CA 127.228 2.211 . . . . 0.37 110.135 -179.4 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.468 HG23 HG23 ' A' ' 7' ' ' THR . 70.4 p . . . . . 0 C--O 1.249 1.058 0 CA-C-O 116.351 -1.785 . . . . 1.68 114.37 -164.489 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.464 HZ21 HB23 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . 0.413 ' CE1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.5 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 12.3 m -105.11 43.94 1.07 Allowed 'General case' 0 C--O 1.232 0.184 0 O-C-N 120.711 -1.243 . . . . 1.33 110.538 -179.122 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 19.8 t80 -91.1 86.09 6.11 Favored 'General case' 0 N--CA 1.446 -0.659 0 N-CA-C 107.854 -1.165 . . . . 1.76 107.854 -169.527 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.546 ' HD1' ' H ' ' A' ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.45 ' HE3' ' CZ2' ' A' ' 5' ' ' DTR . 29.5 mmtp 58.3 17.26 4.57 Favored 'General case' 0 C--O 1.225 -0.197 0 C-N-CA 124.655 1.182 . . . . 1.07 113.079 -171.77 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.3 t -59.3 -42.04 90.41 Favored 'General case' 0 CA--C 1.531 0.234 0 N-CA-C 110.024 -0.361 . . . . 0.27 110.024 175.472 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.5 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 93.2 m 39.75 67.52 0.46 Allowed 'General case' 0 CA--C 1.518 -0.286 0 C-N-CA 127.663 2.385 . . . . 0.46 110.807 177.278 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 11.3 p . . . . . 0 C--O 1.251 1.177 0 O-C-N 125.972 2.045 . . . . 1.5 112.588 -170.929 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.413 ' HG1' ' CE1' ' A' ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . 0.44 ' CE1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.514 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.3 m -108.04 46.67 0.94 Allowed 'General case' 0 N--CA 1.454 -0.232 0 O-C-N 120.808 -1.182 . . . . 1.35 110.574 -176.494 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.7 t80 -92.36 84.69 5.2 Favored 'General case' 0 N--CA 1.447 -0.621 0 N-CA-C 107.802 -1.184 . . . . 1.93 107.802 -171.116 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.413 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.413 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 4.2 mmtp 57.62 17.96 4.36 Favored 'General case' 0 C--O 1.225 -0.223 0 C-N-CA 125.167 1.387 . . . . 0.96 112.759 -171.034 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 9' ' ' THR . 13.2 t -60.4 -45.15 94.6 Favored 'General case' 0 N--CA 1.454 -0.263 0 C-N-CA 123.416 0.686 . . . . 0.33 110.199 177.569 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.514 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 96.3 m 41.38 70.48 0.26 Allowed 'General case' 0 CA--C 1.52 -0.177 0 C-N-CA 127.199 2.199 . . . . 0.39 110.659 179.116 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 7' ' ' THR . 23.4 p . . . . . 0 C--O 1.253 1.27 0 O-C-N 126.16 2.163 . . . . 1.53 113.712 -168.414 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.44 ' HG1' ' CE1' ' A' ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.475 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 30.2 m -110.86 48.13 0.94 Allowed 'General case' 0 CA--C 1.53 0.194 0 O-C-N 120.94 -1.1 . . . . 1.39 110.545 -178.184 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.7 t80 -94.82 85.65 4.48 Favored 'General case' 0 N--CA 1.447 -0.621 0 N-CA-C 107.686 -1.227 . . . . 1.99 107.686 -171.877 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.419 ' CZ2' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.419 ' HE2' ' CZ2' ' A' ' 5' ' ' DTR . 2.1 mmtp 58.16 18.4 5.28 Favored 'General case' 0 C--O 1.224 -0.247 0 C-N-CA 124.969 1.307 . . . . 0.98 112.876 -171.384 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.404 HG23 HG23 ' A' ' 9' ' ' THR . 9.8 t -59.38 -41.88 90.38 Favored 'General case' 0 CA--C 1.532 0.256 0 C-N-CA 122.65 0.38 . . . . 0.26 110.367 175.029 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.475 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 87.4 m 35.72 66.41 0.35 Allowed 'General case' 0 CA--C 1.52 -0.195 0 C-N-CA 127.449 2.299 . . . . 0.36 111.105 -177.42 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.404 HG23 HG23 ' A' ' 7' ' ' THR . 73.7 p . . . . . 0 C--O 1.249 1.056 0 CA-C-N 113.989 -1.459 . . . . 1.87 112.461 -163.125 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . 0.451 ' CE1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.488 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 9.0 m -106.97 44.91 1.02 Allowed 'General case' 0 CA--C 1.53 0.209 0 O-C-N 120.636 -1.29 . . . . 1.34 110.603 -178.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 27.5 t80 -91.26 84.75 5.68 Favored 'General case' 0 N--CA 1.447 -0.605 0 N-CA-C 107.836 -1.172 . . . . 1.96 107.836 -169.708 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.457 ' CZ2' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.457 ' HE3' ' CZ2' ' A' ' 5' ' ' DTR . 29.9 mmtp 59.6 17.48 6.22 Favored 'General case' 0 C--O 1.224 -0.252 0 C-N-CA 124.43 1.092 . . . . 1.22 112.96 -171.42 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 t -59.77 -41.73 91.74 Favored 'General case' 0 CA--C 1.535 0.397 0 N-CA-C 109.71 -0.478 . . . . 0.26 109.71 173.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.488 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 67.0 m 39.99 60.09 1.8 Allowed 'General case' 0 CA--C 1.519 -0.215 0 C-N-CA 127.697 2.399 . . . . 0.46 111.668 177.379 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 62.9 p . . . . . 0 C--O 1.248 1.024 0 O-C-N 125.385 1.678 . . . . 1.89 112.156 -159.746 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.451 ' HG1' ' CE1' ' A' ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . 0.467 ' CE1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.423 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 33.1 m -109.72 43.84 1.28 Allowed 'General case' 0 CA--C 1.53 0.179 0 O-C-N 120.912 -1.117 . . . . 1.38 110.935 -176.812 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -87.94 90.01 8.22 Favored 'General case' 0 N--CA 1.444 -0.751 0 N-CA-C 106.701 -1.592 . . . . 1.81 106.701 -172.462 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.501 ' HD1' ' H ' ' A' ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.469 ' HE3' ' CH2' ' A' ' 5' ' ' DTR . 17.7 mmtp 60.03 19.84 8.99 Favored 'General case' 0 C--O 1.226 -0.173 0 C-N-CA 124.945 1.298 . . . . 0.93 112.077 -170.489 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.448 HG23 HG23 ' A' ' 9' ' ' THR . 7.9 t -63.66 -30.01 71.17 Favored 'General case' 0 C--O 1.226 -0.174 0 CA-C-O 118.272 -0.87 . . . . 0.49 111.919 175.866 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.423 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 87.3 m 23.7 69.17 0.03 OUTLIER 'General case' 0 CA--C 1.519 -0.226 0 C-N-CA 128.677 2.791 . . . . 0.34 111.837 -176.495 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.448 HG23 HG23 ' A' ' 7' ' ' THR . 72.6 p . . . . . 0 C--O 1.251 1.184 0 CA-C-O 115.437 -2.22 . . . . 2.18 111.281 -165.284 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.467 ' HG1' ' CE1' ' A' ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.5 t -132.78 72.95 1.5 Allowed 'General case' 0 N--CA 1.457 -0.1 0 CA-C-N 120.443 1.474 . . . . 1.81 111.067 175.173 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.4 t80 -112.12 67.04 0.65 Allowed 'General case' 0 N--CA 1.445 -0.69 0 N-CA-C 107.345 -1.354 . . . . 1.86 107.345 -176.647 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.515 ' CZ3' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.515 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 47.3 mmtt 58.67 16.61 4.47 Favored 'General case' 0 C--O 1.225 -0.209 0 C-N-CA 124.746 1.218 . . . . 1.4 112.777 -170.832 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.426 HG23 HG23 ' A' ' 9' ' ' THR . 10.4 t -63.23 -39.99 96.19 Favored 'General case' 0 CA--C 1.536 0.442 0 CA-C-O 119.058 -0.496 . . . . 0.3 111.022 176.412 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 7.6 m 34.85 64.94 0.39 Allowed 'General case' 0 C--N 1.344 0.346 0 C-N-CA 126.946 2.098 . . . . 0.37 111.451 177.777 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.434 ' OG1' HD13 ' A' ' 0' ' ' CH4 . 70.7 p . . . . . 0 C--O 1.252 1.233 0 CA-C-O 116.912 -1.518 . . . . 2.33 114.635 -154.63 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.434 HD13 ' OG1' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 t -134.35 73.29 1.49 Allowed 'General case' 0 C--N 1.339 0.125 0 CA-C-N 121.165 1.802 . . . . 1.79 110.97 173.57 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.0 t80 -112.41 69.25 0.69 Allowed 'General case' 0 N--CA 1.443 -0.777 0 N-CA-C 107.475 -1.306 . . . . 1.85 107.475 -176.413 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.487 ' CZ3' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.487 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 63.0 mmtt 57.79 18.12 4.65 Favored 'General case' 0 C--O 1.225 -0.198 0 C-N-CA 124.462 1.105 . . . . 1.34 112.717 -170.036 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.6 t -62.3 -39.25 92.4 Favored 'General case' 0 C--O 1.224 -0.247 0 CA-C-O 118.212 -0.899 . . . . 0.29 111.277 175.201 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 14.2 m 31.99 71.99 0.08 Allowed 'General case' 0 C--N 1.343 0.29 0 C-N-CA 127.013 2.125 . . . . 0.39 110.962 -178.844 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 7.3 p . . . . . 0 C--O 1.246 0.876 0 C-N-CA 126.038 1.735 . . . . 2.17 112.44 -169.05 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.511 HB12 HZ11 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 t -132.98 73.06 1.5 Allowed 'General case' 0 C--O 1.227 -0.099 0 CA-C-N 120.81 1.641 . . . . 1.8 110.745 172.82 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 33.7 t80 -111.95 67.61 0.65 Allowed 'General case' 0 N--CA 1.444 -0.734 0 N-CA-C 107.333 -1.358 . . . . 1.99 107.333 -176.757 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.507 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.507 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 25.4 mmtp 58.06 18.12 4.95 Favored 'General case' 0 C--O 1.225 -0.226 0 C-N-CA 124.469 1.108 . . . . 1.59 112.864 -169.78 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.5 t -61.03 -40.74 94.73 Favored 'General case' 0 CA--C 1.533 0.292 0 CA-C-O 118.676 -0.678 . . . . 0.33 110.788 173.55 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 10.1 m 32.28 71.01 0.09 Allowed 'General case' 0 C--N 1.343 0.315 0 C-N-CA 127.06 2.144 . . . . 0.37 110.936 -179.728 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 5.6 p . . . . . 0 C--O 1.253 1.275 0 CA-C-O 115.957 -1.973 . . . . 1.56 112.718 -167.306 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.6 t -78.36 78.06 4.84 Favored 'General case' 0 N--CA 1.446 -0.634 0 CA-C-O 122.194 0.997 . . . . 1.68 110.334 -170.845 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.407 ' H ' HG22 ' A' ' 7' ' ' THR . 49.9 t80 -124.94 53.01 1.52 Allowed 'General case' 0 N--CA 1.444 -0.729 0 C-N-CA 126.087 1.755 . . . . 2.2 106.822 -168.169 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.468 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.468 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 18.1 mmtp 50.76 18.69 0.52 Allowed 'General case' 0 N--CA 1.464 0.263 0 C-N-CA 125.579 1.552 . . . . 1.29 113.946 -168.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.425 HG23 HG23 ' A' ' 9' ' ' THR . 12.2 t -67.28 -38.2 84.68 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-O 119.148 -0.453 . . . . 0.32 111.457 176.79 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 22.2 m 31.53 71.22 0.08 Allowed 'General case' 0 N--CA 1.466 0.346 0 C-N-CA 126.893 2.077 . . . . 0.58 110.861 -170.647 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.452 ' OXT' ' HA ' ' A' ' 0' ' ' CH4 . 67.2 p . . . . . 0 C--O 1.251 1.15 0 CA-C-O 116.635 -1.65 . . . . 1.61 114.131 -166.36 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.452 ' HA ' ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.7 t -78.0 77.86 4.5 Favored 'General case' 0 N--CA 1.446 -0.641 0 CA-C-O 121.817 0.818 . . . . 1.76 110.358 -176.296 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 44.8 t80 -121.63 54.54 1.13 Allowed 'General case' 0 N--CA 1.447 -0.597 0 CA-C-O 123.461 1.6 . . . . 2.16 106.859 -167.756 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.443 ' CH2' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.443 ' HE2' ' CH2' ' A' ' 5' ' ' DTR . 52.2 mmtt 54.67 14.5 0.87 Allowed 'General case' 0 N--CA 1.464 0.242 0 C-N-CA 124.796 1.239 . . . . 1.11 114.097 -170.453 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.44 HG23 HG23 ' A' ' 9' ' ' THR . 14.0 t -67.2 -28.02 67.74 Favored 'General case' 0 N--CA 1.449 -0.5 0 CA-C-O 117.409 -1.282 . . . . 0.4 112.504 176.089 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 12.8 m 26.21 71.97 0.04 OUTLIER 'General case' 0 C--N 1.344 0.33 0 C-N-CA 127.647 2.379 . . . . 0.52 111.22 -176.005 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.44 HG23 HG23 ' A' ' 7' ' ' THR . 30.6 p . . . . . 0 C--O 1.251 1.154 0 CA-C-O 115.433 -2.222 . . . . 1.63 113.26 -169.25 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.0 t -82.03 76.53 8.92 Favored 'General case' 0 N--CA 1.443 -0.783 0 CA-C-O 121.908 0.861 . . . . 1.71 110.774 -174.482 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 42.9 t80 -120.21 59.11 0.9 Allowed 'General case' 0 N--CA 1.446 -0.628 0 CA-C-O 123.405 1.574 . . . . 2.1 107.283 -171.339 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.437 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.437 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 7.9 mmtp 53.23 18.34 1.22 Allowed 'General case' 0 C--O 1.224 -0.283 0 C-N-CA 125.084 1.354 . . . . 1.08 113.388 -168.859 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.411 HG23 HG23 ' A' ' 9' ' ' THR . 11.5 t -64.78 -38.82 92.26 Favored 'General case' 0 N--CA 1.454 -0.254 0 CA-C-N 117.961 0.346 . . . . 0.28 110.758 174.081 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.447 ' C ' HD23 ' A' ' 0' ' ' CH4 . 10.6 m 33.25 69.91 0.12 Allowed 'General case' 0 C--N 1.342 0.267 0 C-N-CA 126.517 1.927 . . . . 0.52 110.654 -173.14 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.426 ' O ' ' HA ' ' A' ' 0' ' ' CH4 . 65.6 p . . . . . 0 C--O 1.253 1.265 0 CA-C-O 116.296 -1.812 . . . . 2.12 113.187 -165.539 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.447 HD23 ' C ' ' A' ' 8' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . 0.429 ' CZ ' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.538 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 45.5 m -96.55 44.35 1.06 Allowed 'General case' 0 N--CA 1.45 -0.446 0 O-C-N 120.929 -1.107 . . . . 1.26 110.919 175.859 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -79.11 99.78 7.1 Favored 'General case' 0 N--CA 1.444 -0.731 0 N-CA-C 106.57 -1.641 . . . . 2.04 106.57 -178.88 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.489 ' CZ2' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.489 ' HE3' ' CZ2' ' A' ' 5' ' ' DTR . 25.8 mmtp 55.93 22.49 5.78 Favored 'General case' 0 C--O 1.225 -0.202 0 C-N-CA 124.901 1.28 . . . . 1.08 113.082 -169.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.52 HG23 HG22 ' A' ' 9' ' ' THR . 5.8 t -57.16 -43.12 82.24 Favored 'General case' 0 CA--C 1.536 0.425 0 CA-C-N 118.312 0.506 . . . . 0.44 109.829 172.554 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.538 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 71.5 m 43.65 62.84 1.76 Allowed 'General case' 0 N--CA 1.454 -0.273 0 C-N-CA 127.616 2.366 . . . . 0.5 110.561 -179.842 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.52 HG22 HG23 ' A' ' 7' ' ' THR . 5.8 t . . . . . 0 C--O 1.253 1.238 0 CA-C-N 113.636 -1.62 . . . . 3.63 107.739 -166.242 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.513 HD13 ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . 0.42 ' CD1' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.499 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 38.6 m -110.82 41.6 1.77 Allowed 'General case' 0 N--CA 1.453 -0.284 0 CA-C-N 119.744 1.157 . . . . 1.32 110.487 -177.327 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 24.3 t80 -85.35 86.94 7.34 Favored 'General case' 0 N--CA 1.446 -0.642 0 N-CA-C 107.868 -1.16 . . . . 2.02 107.868 -172.223 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.539 ' HD1' ' H ' ' A' ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.516 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 13.1 mmtp 58.01 18.44 5.13 Favored 'General case' 0 C--O 1.225 -0.196 0 C-N-CA 125.289 1.436 . . . . 0.89 112.914 -170.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.1 t -59.11 -31.97 69.41 Favored 'General case' 0 C--O 1.225 -0.205 0 CA-C-O 118.677 -0.678 . . . . 0.35 112.222 177.529 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.499 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 82.8 m 26.31 67.35 0.06 Allowed 'General case' 0 N--CA 1.455 -0.223 0 C-N-CA 128.929 2.892 . . . . 0.37 111.075 -176.185 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.485 ' OXT' ' HA ' ' A' ' 0' ' ' CH4 0.307 7.3 t . . . . . 0 C--O 1.253 1.264 0 O-C-N 124.489 1.118 . . . . 3.31 112.423 -164.36 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.485 ' HA ' ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.9 t -139.56 66.45 1.4 Allowed 'General case' 0 CA--C 1.518 -0.262 0 CA-C-N 121.435 1.925 . . . . 1.71 109.332 179.509 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.1 t80 -110.64 58.66 0.61 Allowed 'General case' 0 N--CA 1.445 -0.714 0 CA-C-N 113.763 -1.562 . . . . 2.34 107.008 -175.306 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 35.6 mmtm 55.6 18.89 2.98 Favored 'General case' 0 C--O 1.225 -0.204 0 C-N-CA 124.045 0.938 . . . . 1.42 113.404 -168.324 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.2 t -65.1 -39.84 93.72 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-O 118.066 -0.968 . . . . 0.31 111.947 176.126 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.2 m 32.72 72.07 0.08 Allowed 'General case' 0 C--N 1.343 0.305 0 C-N-CA 127.105 2.162 . . . . 0.47 111.309 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 6.2 p . . . . . 0 C--O 1.251 1.175 0 CA-C-O 116.477 -1.725 . . . . 1.54 113.896 -164.348 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . 0.408 ' CE2' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 23.3 m -122.31 65.86 0.93 Allowed 'General case' 0 N--CA 1.452 -0.36 0 CA-C-N 119.398 0.999 . . . . 1.53 109.287 179.444 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 40.5 t80 -118.02 75.8 1.03 Allowed 'General case' 0 N--CA 1.449 -0.521 0 CA-C-O 122.586 1.184 . . . . 2.1 107.87 -175.704 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.462 ' CH2' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.462 ' HE3' ' CH2' ' A' ' 5' ' ' DTR . 19.7 mmtp 53.19 21.62 2.29 Favored 'General case' 0 C--O 1.224 -0.255 0 C-N-CA 125.14 1.376 . . . . 1.25 112.872 -168.728 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 7.3 t -59.51 -46.61 88.35 Favored 'General case' 0 N--CA 1.453 -0.305 0 N-CA-C 109.348 -0.612 . . . . 0.39 109.348 169.776 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 68.6 m 33.85 65.47 0.29 Allowed 'General case' 0 N--CA 1.454 -0.262 0 C-N-CA 125.891 1.677 . . . . 0.41 110.525 -172.297 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.43 ' O ' HD12 ' A' ' 0' ' ' CH4 . 1.5 t . . . . . 0 C--O 1.249 1.076 0 N-CA-C 106.091 -1.818 . . . . 2.69 106.091 177.376 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.662 HB22 HZ21 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 36.1 m -123.44 61.97 1.04 Allowed 'General case' 0 N--CA 1.451 -0.415 0 CA-C-N 119.612 1.097 . . . . 1.54 109.691 -174.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 38.8 t80 -114.01 74.29 0.86 Allowed 'General case' 0 N--CA 1.449 -0.52 0 N-CA-C 107.684 -1.228 . . . . 1.94 107.684 -173.241 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.493 ' CZ3' ' HE2' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.493 ' HE2' ' CZ3' ' A' ' 5' ' ' DTR . 57.1 mmtt 54.43 19.59 2.38 Favored 'General case' 0 C--O 1.224 -0.24 0 C-N-CA 125.093 1.357 . . . . 1.63 113.013 -169.382 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 14.3 t -59.62 -47.99 83.42 Favored 'General case' 0 N--CA 1.452 -0.37 0 N-CA-C 109.677 -0.49 . . . . 0.47 109.677 172.334 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 98.6 m 35.84 61.69 0.71 Allowed 'General case' 0 C--N 1.341 0.211 0 C-N-CA 125.546 1.538 . . . . 0.42 109.742 -171.646 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.549 ' OXT' ' HA ' ' A' ' 0' ' ' CH4 . 2.1 t . . . . . 0 C--O 1.249 1.033 0 CA-C-O 116.657 -1.64 . . . . 2.98 107.886 -174.161 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.549 ' HA ' ' OXT' ' A' ' 9' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . 0.841 ' H2 ' ' HG1' ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.54 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 82.0 m 41.98 27.88 0.08 Allowed 'General case' 0 N--CA 1.446 -0.668 0 C-N-CA 125.064 1.346 . . . . 1.36 114.192 -169.583 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.2 t80 -91.68 72.2 5.84 Favored 'General case' 0 N--CA 1.445 -0.722 0 N-CA-C 106.906 -1.516 . . . . 2.11 106.906 -170.932 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.575 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.575 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 10.3 mmtp 60.68 11.86 3.36 Favored 'General case' 0 CA--C 1.532 0.287 0 C-N-CA 125.136 1.374 . . . . 0.9 113.938 -173.732 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.48 HG23 HG23 ' A' ' 9' ' ' THR . 13.5 t -59.01 -30.45 68.0 Favored 'General case' 0 C--O 1.224 -0.253 0 N-CA-C 113.781 1.03 . . . . 0.44 113.781 178.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.54 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 70.8 m 25.52 68.58 0.05 OUTLIER 'General case' 0 N--CA 1.456 -0.162 0 C-N-CA 129.083 2.953 . . . . 0.35 111.641 -176.344 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.48 HG23 HG23 ' A' ' 7' ' ' THR . 71.3 p . . . . . 0 C--O 1.247 0.931 0 CA-C-N 113.298 -1.774 . . . . 1.73 111.943 -166.714 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.841 ' HG1' ' H2 ' ' A' ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 1.7 t -86.53 64.59 8.61 Favored 'General case' 0 CA--C 1.531 0.215 0 CA-C-O 121.88 0.848 . . . . 1.78 111.036 -175.178 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 26.2 t80 -100.02 79.63 2.21 Favored 'General case' 0 N--CA 1.446 -0.64 0 N-CA-C 107.933 -1.136 . . . . 2.19 107.933 -170.108 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . 0.426 ' CZ3' ' HE3' ' A' ' 6' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.426 ' HE3' ' CZ3' ' A' ' 5' ' ' DTR . 7.1 mmtp 59.17 16.82 5.12 Favored 'General case' 0 C--O 1.224 -0.265 0 C-N-CA 125.018 1.327 . . . . 0.89 112.295 -170.232 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.458 HG23 HG23 ' A' ' 9' ' ' THR . 14.8 t -64.06 -35.65 81.42 Favored 'General case' 0 N--CA 1.45 -0.461 0 C-N-CA 123.024 0.53 . . . . 0.35 110.571 177.552 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 9.8 m 31.54 71.85 0.07 Allowed 'General case' 0 C--N 1.343 0.287 0 C-N-CA 126.786 2.035 . . . . 0.62 110.75 -170.676 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.458 HG23 HG23 ' A' ' 7' ' ' THR . 14.9 p . . . . . 0 C--O 1.251 1.146 0 CA-C-O 115.711 -2.09 . . . . 1.58 111.663 -179.345 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . 0.506 HB12 HZ11 ' A' ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.513 ' HA ' ' H ' ' A' ' 8' ' ' CYS . 67.8 m 43.04 25.25 0.05 OUTLIER 'General case' 0 N--CA 1.447 -0.59 0 C-N-CA 126.644 1.978 . . . . 1.46 113.354 -173.938 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 25.4 t80 -95.4 65.49 2.75 Favored 'General case' 0 N--CA 1.445 -0.713 0 C-N-CA 125.935 1.694 . . . . 2.16 106.966 -166.452 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' DTR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 39.7 mmtm 57.34 18.3 4.27 Favored 'General case' 0 CA--C 1.533 0.3 0 C-N-CA 124.01 0.924 . . . . 1.77 113.481 -168.644 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.473 HG23 HG23 ' A' ' 9' ' ' THR . 8.9 t -64.02 -46.46 84.36 Favored 'General case' 0 C--O 1.225 -0.215 0 C-N-CA 123.452 0.701 . . . . 0.36 111.157 175.208 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.513 ' H ' ' HA ' ' A' ' 3' ' ' CYS . 72.8 m 38.05 70.06 0.21 Allowed 'General case' 0 CA--C 1.52 -0.192 0 C-N-CA 126.861 2.064 . . . . 0.35 110.806 -175.725 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.473 HG23 HG23 ' A' ' 7' ' ' THR . 39.1 p . . . . . 0 C--O 1.249 1.075 0 CA-C-O 116.327 -1.797 . . . . 1.58 113.925 -167.497 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 0' ' ' CH4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_