data_2mkn_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 2mkn _Structure_validation_residue.Date_analyzed 2016-10-08 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 full ' A' A ' 181' ' ' ILE . . . . . . . . . . . . . 5.6 tp . . . . . 0 N--CA 1.484 1.248 0 N-CA-C 109.91 -0.404 . . . . 10.0 109.91 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 182' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -112.93 99.79 49.37 Favored Pre-proline 0 C--N 1.326 -0.43 0 N-CA-C 112.185 0.439 . . . . 10.0 112.185 -179.124 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 183' ' ' PRO . . . . . . . . . . . . . 37.2 Cg_endo -95.77 121.24 0.25 Allowed 'Trans proline' 0 N--CA 1.455 -0.787 0 C-N-CA 123.565 2.843 . . . . 10.0 111.322 178.806 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 184' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -61.66 131.58 50.45 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-N 116.232 -0.44 . . . . 10.0 110.804 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 5.3 mmtm -136.96 165.14 26.7 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 116.647 -0.251 . . . . 10.0 110.467 -179.513 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 186' ' ' PHE . . . . . . . . . . . . . 58.2 t80 -141.76 134.05 27.92 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-O 121.234 0.54 . . . . 10.0 111.525 179.833 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 187' ' ' CYS . . . . . 0.508 ' SG ' ' SG ' ' A' ' 190' ' ' CYS . 40.3 t -100.54 84.04 2.7 Favored 'General case' 0 C--N 1.321 -0.661 0 N-CA-C 108.707 -0.849 . . . . 10.0 108.707 179.192 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 188' ' ' SER . . . . . . . . . . . . . 2.2 m -53.18 -31.34 42.31 Favored 'General case' 0 C--N 1.327 -0.384 0 N-CA-C 112.55 0.574 . . . . 10.0 112.55 -179.465 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 189' ' ' LEU . . . . . . . . . . . . . 48.5 mt -74.89 -13.7 60.58 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 112.832 0.679 . . . . 10.0 112.832 -178.756 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 190' ' ' CYS . . . . . 0.633 ' SG ' 'ZN ' ' A' ' 301' ' ' ' ZN' . 11.7 m -130.09 -3.33 4.52 Favored 'General case' 0 CA--C 1.533 0.307 0 N-CA-C 112.09 0.404 . . . . 10.0 112.09 -179.269 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 191' ' ' HIS . . . . . . . . . . . . . 61.7 t60 62.73 30.0 16.79 Favored 'General case' 0 CA--C 1.538 0.493 0 CA-C-O 121.069 0.461 . . . . 10.0 111.222 -179.482 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 192' ' ' ALA . . . . . . . . . . . . . . . -110.66 140.89 44.6 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.429 -0.35 . . . . 10.0 111.153 -179.357 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 4.0 m -101.71 147.05 26.91 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 116.102 -0.499 . . . . 10.0 109.747 179.63 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 194' ' ' PHE . . . . . . . . . . . . . 46.7 m-85 -119.62 148.15 43.68 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-O 120.875 0.369 . . . . 10.0 111.131 -179.48 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 195' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -123.17 -43.27 2.22 Favored 'General case' 0 C--N 1.324 -0.534 0 CA-C-N 115.445 -0.798 . . . . 10.0 110.03 179.57 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 196' ' ' ASP . . . . . . . . . . . . . 24.0 m-20 -83.79 150.63 59.55 Favored Pre-proline 0 C--O 1.232 0.154 0 CA-C-N 116.261 -0.427 . . . . 10.0 110.614 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 197' ' ' PRO . . . . . . . . . . . . . 21.4 Cg_endo -60.23 -52.92 3.47 Favored 'Trans proline' 0 C--O 1.235 0.331 0 C-N-CA 122.911 2.407 . . . . 10.0 112.218 -179.616 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 198' ' ' VAL . . . . . . . . . . . . . 3.7 m -72.24 -20.5 19.99 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.385 0 CA-C-N 116.041 -0.527 . . . . 10.0 111.095 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 199' ' ' MET . . . . . . . . . . . . . 15.2 ttt -61.0 -34.97 75.64 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.017 -0.538 . . . . 10.0 110.775 -179.774 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 200' ' ' ALA . . . . . . . . . . . . . . . -80.8 -58.75 2.95 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.973 -0.558 . . . . 10.0 111.536 -179.818 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 201' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -51.18 -46.29 62.05 Favored 'General case' 0 N--CA 1.464 0.246 0 N-CA-C 113.093 0.775 . . . . 10.0 113.093 -178.715 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 202' ' ' GLN . . . . . 0.476 ' O ' " H4'" ' C' ' 26' ' ' ' A' . 6.2 mm100 -58.87 -40.2 83.66 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.304 -0.407 . . . . 10.0 111.825 -179.316 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 203' ' ' HIS . . . . . 0.407 ' CA ' " H5'" ' C' ' 26' ' ' ' A' . 35.8 t60 -74.75 -35.19 62.62 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 112.066 0.395 . . . . 10.0 112.066 -178.853 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 204' ' ' TYR . . . . . . . . . . . . . 28.6 m-85 -62.1 -32.75 73.35 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-O 120.798 0.332 . . . . 10.0 111.892 -179.418 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 205' ' ' VAL . . . . . . . . . . . . . 7.0 p -102.43 19.53 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 CA-C-O 121.462 0.648 . . . . 10.0 110.719 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 206' ' ' GLY . . . . . . . . . . . . . . . -92.28 171.03 33.39 Favored Glycine 0 CA--C 1.519 0.34 0 C-N-CA 120.91 -0.662 . . . . 10.0 113.882 -179.085 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 207' ' ' LYS . . . . . 0.4 ' H ' ' P ' ' C' ' 27' ' ' ' C' . 0.0 OUTLIER -74.39 -49.34 23.01 Favored 'General case' 0 C--N 1.326 -0.417 0 C-N-CA 123.051 0.541 . . . . 10.0 110.006 -179.921 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 208' ' ' LYS . . . . . 0.473 ' HZ1' ' P ' ' B' ' 7' ' ' ' G' . 1.9 ptpt -75.46 65.78 1.77 Allowed 'General case' 0 C--O 1.236 0.388 0 CA-C-O 122.174 0.988 . . . . 10.0 110.094 179.111 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 209' ' ' HIS . . . . . . . . . . . . . 50.8 t60 179.8 -48.77 0.01 OUTLIER 'General case' 0 C--N 1.319 -0.756 0 CA-C-N 114.608 -1.178 . . . . 10.0 108.724 -178.088 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 210' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -67.31 -44.37 79.34 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.857 -0.61 . . . . 10.0 110.031 179.775 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 211' ' ' LYS . . . . . 0.653 ' CB ' H5'' ' B' ' 5' ' ' ' U' . 13.9 mmmm -80.03 -22.49 42.35 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.605 -0.725 . . . . 10.0 109.942 179.392 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 212' ' ' GLN . . . . . 0.661 ' NE2' H5'' ' B' ' 6' ' ' ' G' . 1.7 tt0 -66.41 -44.71 82.2 Favored 'General case' 0 C--O 1.235 0.33 0 CA-C-N 115.39 -0.823 . . . . 10.0 109.115 178.509 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 213' ' ' GLU . . . . . . . . . . . . . 4.7 tm-20 -61.72 -31.99 72.19 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.46 -0.791 . . . . 10.0 110.205 179.573 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 214' ' ' THR . . . . . . . . . . . . . 1.7 m -61.38 -47.73 84.47 Favored 'General case' 0 N--CA 1.453 -0.306 0 CA-C-N 116.229 -0.441 . . . . 10.0 111.701 179.853 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 215' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -73.1 -36.68 66.82 Favored 'General case' 0 N--CA 1.466 0.334 0 CA-C-O 120.865 0.364 . . . . 10.0 110.834 -179.81 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 216' ' ' LEU . . . . . . . . . . . . . 36.0 tp -67.56 -46.94 71.25 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.206 -0.452 . . . . 10.0 110.81 179.673 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 217' ' ' LYS . . . . . . . . . . . . . 18.8 ttpt -61.77 -41.32 97.56 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.149 -0.478 . . . . 10.0 110.122 179.571 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 218' ' ' LEU . . . . . . . . . . . . . 32.3 tp -60.99 -45.84 93.18 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.793 -0.639 . . . . 10.0 110.456 179.582 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 219' ' ' MET . . . . . . . . . . . . . 2.1 mtt -61.1 -44.32 97.54 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.959 -0.564 . . . . 10.0 111.735 -179.685 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 220' ' ' ALA . . . . . . . . . . . . . . . -69.13 -43.14 74.99 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.385 -0.371 . . . . 10.0 111.309 -179.783 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 221' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -69.17 -35.62 76.5 Favored 'General case' 0 CA--C 1.529 0.161 0 CA-C-N 116.483 -0.326 . . . . 10.0 111.65 -179.687 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 222' ' ' TYR . . . . . . . . . . . . . 62.7 t80 -83.24 -15.41 50.42 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-O 121.076 0.465 . . . . 10.0 111.112 179.904 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 223' ' ' GLY . . . . . . . . . . . . . . . -82.16 60.7 4.78 Favored Glycine 0 N--CA 1.451 -0.326 0 C-N-CA 120.84 -0.695 . . . . 10.0 112.576 179.755 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 224' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.246 0.886 0 CA-C-O 118.231 -0.89 . . . . 10.0 110.271 179.636 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' ' G' . . . . . 0.608 " H2'" ' C6 ' ' B' ' 2' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.429 -0.695 0 O4'-C4'-C3' 103.94 -1.115 . 0.0 '__' . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' ' C' . . . . . 0.608 ' C6 ' " H2'" ' B' ' 1' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.143 0 O4'-C4'-C3' 103.99 -1.079 . 0.868 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' ' C' . . . . . 0.485 " H5'" " O2'" ' B' ' 2' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -0.994 0 O4'-C4'-C3' 103.983 -1.083 . 0.473 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.422 -1.127 0 O4'-C4'-C3' 104.072 -1.02 . 0.744 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' ' U' . . . . . 0.653 H5'' ' CB ' ' A' ' 211' ' ' LYS . . . . . . . . 0 O5'--C5' 1.423 -1.072 0 N19-C1'-C2' 115.264 1.165 . 0.868 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' ' G' . . . . . 0.661 H5'' ' NE2' ' A' ' 212' ' ' GLN . . . . . . . . 0 O5'--C5' 1.421 -1.158 0 O4'-C4'-C3' 104.072 -1.02 . 0.598 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' ' G' . . . . . 0.702 " H2'" ' C6 ' ' B' ' 8' ' ' ' U' . . . . . . . . 0 O5'--C5' 1.422 -1.098 0 O4'-C4'-C3' 103.937 -1.117 . 0.0 OUTLIER gamma 10.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' ' U' . . . . . 0.702 ' C6 ' " H2'" ' B' ' 7' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.423 -1.07 0 O4'-C4'-C3' 104.054 -1.033 . 0.857 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' ' C' . . . . . 0.624 ' C6 ' " H2'" ' B' ' 8' ' ' ' U' . . . . . . . . 0 O5'--C5' 1.421 -1.183 0 O4'-C4'-C3' 103.999 -1.072 . 0.674 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' ' U' . . . . . 0.642 " H2'" ' C8 ' ' B' ' 11' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.421 -1.174 0 O4'-C4'-C3' 103.772 -1.234 . 0.47 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' ' G' . . . . . 0.642 ' C8 ' " H2'" ' B' ' 10' ' ' ' U' . . . . . . . . 0 O5'--C5' 1.423 -1.093 0 O4'-C4'-C3' 103.749 -1.251 . 0.487 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.423 -1.046 0 O4'-C4'-C3' 103.76 -1.243 . 0.463 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' ' U' . . . . . 0.422 " H2'" ' C8 ' ' B' ' 14' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.423 -1.042 0 O4'-C4'-C3' 104.059 -1.029 . 0.899 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' ' G' . . . . . 0.422 ' C8 ' " H2'" ' B' ' 13' ' ' ' U' . . . . . . . . 0 O5'--C5' 1.423 -1.088 0 O4'-C4'-C3' 104.038 -1.044 . 0.936 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' ' G' . . . . . 0.483 " H2'" ' H6 ' ' B' ' 16' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -0.975 0 O4'-C4'-C3' 104.17 -0.95 . 0.322 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' ' C' . . . . . 0.483 ' H6 ' " H2'" ' B' ' 15' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.423 -1.037 0 O4'-C4'-C3' 104.046 -1.039 . 0.01 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' ' C' . . . . . 0.565 " H2'" ' C8 ' ' B' ' 18' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.107 0 O4'-C4'-C3' 103.672 -1.306 . 0.789 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' ' G' . . . . . 0.565 ' C8 ' " H2'" ' B' ' 17' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.425 -0.952 0 O4'-C4'-C3' 103.837 -1.188 . 0.55 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' ' G' . . . . . 0.466 " H5'" " O2'" ' B' ' 18' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.424 -1.029 0 O4'-C4'-C3' 104.123 -0.984 . 0.039 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 20' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.425 -0.964 0 C3'-C2'-O2' 110.429 -0.99 . 0.0 '__' . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' C' C ' 21' ' ' ' C' . . . . . 0.421 " H2'" ' C8 ' ' C' ' 22' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.423 -1.076 0 O4'-C4'-C3' 104.004 -1.069 . 0.669 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 22' ' ' ' G' . . . . . 0.421 ' C8 ' " H2'" ' C' ' 21' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.423 -1.084 0 O4'-C4'-C3' 104.095 -1.003 . 0.0 OUTLIER '7D dist 1a' 10.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' C' C ' 23' ' ' ' G' . . . . . 0.444 " O2'" " H5'" ' C' ' 24' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -1.03 0 O4'-C1'-C2' 107.634 0.881 . 0.0 OUTLIER . 10.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' C' C ' 24' ' ' ' C' . . . . . 0.444 " H5'" " O2'" ' C' ' 23' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.144 0 O4'-C4'-C3' 104.242 -0.898 . 0.916 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 25' ' ' ' C' . . . . . 0.532 " H2'" ' C8 ' ' C' ' 26' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.422 -1.118 0 O4'-C4'-C3' 104.07 -1.022 . 0.241 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 26' ' ' ' A' . . . . . 0.786 " H2'" ' C6 ' ' C' ' 27' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.417 -1.431 0 O4'-C4'-C3' 103.891 -1.15 . 0.726 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 27' ' ' ' C' . . . . . 0.786 ' C6 ' " H2'" ' C' ' 26' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.422 -1.1 0 O4'-C4'-C3' 104.015 -1.061 . 0.0 OUTLIER gamma 10.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' C' C ' 28' ' ' ' C' . . . . . 0.659 " H2'" ' C8 ' ' C' ' 29' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.422 -1.119 0 O4'-C4'-C3' 104.053 -1.033 . 0.464 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 29' ' ' ' A' . . . . . 0.659 ' C8 ' " H2'" ' C' ' 28' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.421 -1.193 0 O4'-C4'-C3' 103.936 -1.117 . 0.428 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 30' ' ' ' G' . . . . . 0.555 " H2'" ' C8 ' ' C' ' 31' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.425 -0.957 0 O4'-C4'-C3' 103.857 -1.174 . 0.441 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 31' ' ' ' A' . . . . . 0.555 ' C8 ' " H2'" ' C' ' 30' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.102 0 O4'-C4'-C3' 103.97 -1.093 . 0.018 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 32' ' ' ' C' . . . . . 0.478 ' H6 ' " H2'" ' C' ' 31' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.422 -1.137 0 O4'-C4'-C3' 103.915 -1.132 . 0.162 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 33' ' ' ' C' . . . . . 0.477 ' C6 ' " H2'" ' C' ' 32' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.421 -1.177 0 O4'-C4'-C3' 103.768 -1.237 . 0.57 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 34' ' ' ' A' . . . . . 0.432 ' H8 ' " H2'" ' C' ' 33' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -1.008 0 O4'-C4'-C3' 104.238 -0.901 . 0.578 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 35' ' ' ' C' . . . . . 0.52 " H2'" ' C8 ' ' C' ' 36' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.424 -0.987 0 O4'-C4'-C3' 104.041 -1.042 . 0.602 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 36' ' ' ' G' . . . . . 0.52 ' C8 ' " H2'" ' C' ' 35' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.422 -1.154 0 O4'-C4'-C3' 103.898 -1.144 . 0.499 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 37' ' ' ' G' . . . . . 0.535 " H2'" ' C6 ' ' C' ' 38' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.426 -0.904 0 O4'-C4'-C3' 104.108 -0.995 . 0.8 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' C' C ' 38' ' ' ' C' . . . . . 0.535 ' C6 ' " H2'" ' C' ' 37' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.424 -1.01 0 C3'-C2'-O2' 110.037 -1.125 . 0.866 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 301' ' ' ' ZN' . . . . . 0.633 'ZN ' ' SG ' ' A' ' 190' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 181' ' ' ILE . . . . . . . . . . . . . 5.6 tp . . . . . 0 N--CA 1.484 1.248 0 N-CA-C 109.91 -0.404 . . . . 10.0 109.91 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 182' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -112.93 99.79 49.37 Favored Pre-proline 0 C--N 1.326 -0.43 0 N-CA-C 112.185 0.439 . . . . 10.0 112.185 -179.124 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 183' ' ' PRO . . . . . . . . . . . . . 37.2 Cg_endo -95.77 121.24 0.25 Allowed 'Trans proline' 0 N--CA 1.455 -0.787 0 C-N-CA 123.565 2.843 . . . . 10.0 111.322 178.806 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 184' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -61.66 131.58 50.45 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-N 116.232 -0.44 . . . . 10.0 110.804 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.64 ' HB2' ' HB2' ' A' ' 194' ' ' PHE . 5.3 mmtm -136.96 165.14 26.7 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 116.647 -0.251 . . . . 10.0 110.467 -179.513 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 186' ' ' PHE . . . . . . . . . . . . . 58.2 t80 -141.76 134.05 27.92 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-O 121.234 0.54 . . . . 10.0 111.525 179.833 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 187' ' ' CYS . . . . . 0.587 ' HB2' ' CE2' ' A' ' 194' ' ' PHE . 40.3 t -100.54 84.04 2.7 Favored 'General case' 0 C--N 1.321 -0.661 0 N-CA-C 108.707 -0.849 . . . . 10.0 108.707 179.192 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 188' ' ' SER . . . . . . . . . . . . . 2.2 m -53.18 -31.34 42.31 Favored 'General case' 0 C--N 1.327 -0.384 0 N-CA-C 112.55 0.574 . . . . 10.0 112.55 -179.465 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 189' ' ' LEU . . . . . . . . . . . . . 48.5 mt -74.89 -13.7 60.58 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 112.832 0.679 . . . . 10.0 112.832 -178.756 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 190' ' ' CYS . . . . . 0.86 ' HG ' 'ZN ' ' A' ' 301' ' ' ' ZN' . 11.7 m -130.09 -3.33 4.52 Favored 'General case' 0 CA--C 1.533 0.307 0 N-CA-C 112.09 0.404 . . . . 10.0 112.09 -179.269 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 191' ' ' HIS . . . . . . . . . . . . . 61.7 t60 62.73 30.0 16.79 Favored 'General case' 0 CA--C 1.538 0.493 0 CA-C-O 121.069 0.461 . . . . 10.0 111.222 -179.482 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 192' ' ' ALA . . . . . . . . . . . . . . . -110.66 140.89 44.6 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.429 -0.35 . . . . 10.0 111.153 -179.357 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 4.0 m -101.71 147.05 26.91 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 116.102 -0.499 . . . . 10.0 109.747 179.63 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 194' ' ' PHE . . . . . 0.64 ' HB2' ' HB2' ' A' ' 185' ' ' LYS . 46.7 m-85 -119.62 148.15 43.68 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-O 120.875 0.369 . . . . 10.0 111.131 -179.48 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 195' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -123.17 -43.27 2.22 Favored 'General case' 0 C--N 1.324 -0.534 0 CA-C-N 115.445 -0.798 . . . . 10.0 110.03 179.57 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 196' ' ' ASP . . . . . 0.724 ' HB2' ' HB2' ' A' ' 199' ' ' MET . 24.0 m-20 -83.79 150.63 59.55 Favored Pre-proline 0 C--O 1.232 0.154 0 CA-C-N 116.261 -0.427 . . . . 10.0 110.614 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 197' ' ' PRO . . . . . . . . . . . . . 21.4 Cg_endo -60.23 -52.92 3.47 Favored 'Trans proline' 0 C--O 1.235 0.331 0 C-N-CA 122.911 2.407 . . . . 10.0 112.218 -179.616 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 198' ' ' VAL . . . . . . . . . . . . . 3.7 m -72.24 -20.5 19.99 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.385 0 CA-C-N 116.041 -0.527 . . . . 10.0 111.095 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 199' ' ' MET . . . . . 0.724 ' HB2' ' HB2' ' A' ' 196' ' ' ASP . 15.2 ttt -61.0 -34.97 75.64 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.017 -0.538 . . . . 10.0 110.775 -179.774 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 200' ' ' ALA . . . . . . . . . . . . . . . -80.8 -58.75 2.95 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.973 -0.558 . . . . 10.0 111.536 -179.818 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 201' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -51.18 -46.29 62.05 Favored 'General case' 0 N--CA 1.464 0.246 0 N-CA-C 113.093 0.775 . . . . 10.0 113.093 -178.715 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 202' ' ' GLN . . . . . 0.463 ' O ' " H4'" ' C' ' 26' ' ' ' A' . 9.2 mm-40 -58.87 -40.2 83.66 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.304 -0.407 . . . . 10.0 111.825 -179.316 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 203' ' ' HIS . . . . . 0.535 ' HA ' " H5'" ' C' ' 26' ' ' ' A' . 35.8 t60 -74.75 -35.19 62.62 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 112.066 0.395 . . . . 10.0 112.066 -178.853 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 204' ' ' TYR . . . . . . . . . . . . . 28.6 m-85 -62.1 -32.75 73.35 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-O 120.798 0.332 . . . . 10.0 111.892 -179.418 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 205' ' ' VAL . . . . . . . . . . . . . 7.0 p -102.43 19.53 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 CA-C-O 121.462 0.648 . . . . 10.0 110.719 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 206' ' ' GLY . . . . . . . . . . . . . . . -92.28 171.03 33.39 Favored Glycine 0 CA--C 1.519 0.34 0 C-N-CA 120.91 -0.662 . . . . 10.0 113.882 -179.085 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 207' ' ' LYS . . . . . 0.422 ' H ' ' P ' ' C' ' 27' ' ' ' C' . 0.0 OUTLIER -74.39 -49.34 23.01 Favored 'General case' 0 C--N 1.326 -0.417 0 C-N-CA 123.051 0.541 . . . . 10.0 110.006 -179.921 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 208' ' ' LYS . . . . . . . . . . . . . 1.9 ptpt -75.46 65.78 1.77 Allowed 'General case' 0 C--O 1.236 0.388 0 CA-C-O 122.174 0.988 . . . . 10.0 110.094 179.111 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 209' ' ' HIS . . . . . . . . . . . . . 50.8 t60 179.8 -48.77 0.01 OUTLIER 'General case' 0 C--N 1.319 -0.756 0 CA-C-N 114.608 -1.178 . . . . 10.0 108.724 -178.088 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 210' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -67.31 -44.37 79.34 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.857 -0.61 . . . . 10.0 110.031 179.775 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 211' ' ' LYS . . . . . 0.971 ' HB3' H5'' ' B' ' 5' ' ' ' U' . 13.9 mmmm -80.03 -22.49 42.35 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.605 -0.725 . . . . 10.0 109.942 179.392 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 212' ' ' GLN . . . . . 0.503 ' OE1' H5'' ' B' ' 6' ' ' ' G' . 9.4 tt0 -66.41 -44.71 82.2 Favored 'General case' 0 C--O 1.235 0.33 0 CA-C-N 115.39 -0.823 . . . . 10.0 109.115 178.509 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 213' ' ' GLU . . . . . . . . . . . . . 4.7 tm-20 -61.72 -31.99 72.19 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.46 -0.791 . . . . 10.0 110.205 179.573 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 214' ' ' THR . . . . . . . . . . . . . 1.7 m -61.38 -47.73 84.47 Favored 'General case' 0 N--CA 1.453 -0.306 0 CA-C-N 116.229 -0.441 . . . . 10.0 111.701 179.853 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 215' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -73.1 -36.68 66.82 Favored 'General case' 0 N--CA 1.466 0.334 0 CA-C-O 120.865 0.364 . . . . 10.0 110.834 -179.81 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 216' ' ' LEU . . . . . . . . . . . . . 36.0 tp -67.56 -46.94 71.25 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.206 -0.452 . . . . 10.0 110.81 179.673 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 217' ' ' LYS . . . . . 0.422 ' HB3' ' HE2' ' A' ' 217' ' ' LYS . 18.8 ttpt -61.77 -41.32 97.56 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.149 -0.478 . . . . 10.0 110.122 179.571 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 218' ' ' LEU . . . . . . . . . . . . . 32.3 tp -60.99 -45.84 93.18 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.793 -0.639 . . . . 10.0 110.456 179.582 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 219' ' ' MET . . . . . . . . . . . . . 2.1 mtt -61.1 -44.32 97.54 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.959 -0.564 . . . . 10.0 111.735 -179.685 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 220' ' ' ALA . . . . . . . . . . . . . . . -69.13 -43.14 74.99 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.385 -0.371 . . . . 10.0 111.309 -179.783 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 221' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -69.17 -35.62 76.5 Favored 'General case' 0 CA--C 1.529 0.161 0 CA-C-N 116.483 -0.326 . . . . 10.0 111.65 -179.687 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 222' ' ' TYR . . . . . . . . . . . . . 62.7 t80 -83.24 -15.41 50.42 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-O 121.076 0.465 . . . . 10.0 111.112 179.904 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 223' ' ' GLY . . . . . . . . . . . . . . . -82.16 60.7 4.78 Favored Glycine 0 N--CA 1.451 -0.326 0 C-N-CA 120.84 -0.695 . . . . 10.0 112.576 179.755 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 224' ' ' ARG . . . . . 0.503 ' HD2' ' HA ' ' A' ' 224' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--O 1.246 0.886 0 CA-C-O 118.231 -0.89 . . . . 10.0 110.271 179.636 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 1' ' ' ' G' . . . . . 0.59 " H2'" ' C6 ' ' B' ' 2' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.429 -0.695 0 O4'-C4'-C3' 103.94 -1.115 . 0.0 '__' . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 2' ' ' ' C' . . . . . 0.59 ' C6 ' " H2'" ' B' ' 1' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.143 0 O4'-C4'-C3' 103.99 -1.079 . 0.868 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 3' ' ' ' C' . . . . . 0.481 " H5'" " O2'" ' B' ' 2' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -0.994 0 O4'-C4'-C3' 103.983 -1.083 . 0.473 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 4' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.422 -1.127 0 O4'-C4'-C3' 104.072 -1.02 . 0.744 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 5' ' ' ' U' . . . . . 0.971 H5'' ' HB3' ' A' ' 211' ' ' LYS . . . . . . . . 0 O5'--C5' 1.423 -1.072 0 N19-C1'-C2' 115.264 1.165 . 0.868 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 6' ' ' ' G' . . . . . 0.606 " O2'" " H5'" ' B' ' 7' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.421 -1.158 0 O4'-C4'-C3' 104.072 -1.02 . 0.598 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 7' ' ' ' G' . . . . . 0.704 " H2'" ' C6 ' ' B' ' 8' ' ' ' U' . . . . . . . . 0 O5'--C5' 1.422 -1.098 0 O4'-C4'-C3' 103.937 -1.117 . 0.0 OUTLIER gamma 10.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 8' ' ' ' U' . . . . . 0.704 ' C6 ' " H2'" ' B' ' 7' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.423 -1.07 0 O4'-C4'-C3' 104.054 -1.033 . 0.857 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 9' ' ' ' C' . . . . . 0.569 ' C6 ' " H2'" ' B' ' 8' ' ' ' U' . . . . . . . . 0 O5'--C5' 1.421 -1.183 0 O4'-C4'-C3' 103.999 -1.072 . 0.674 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 10' ' ' ' U' . . . . . 0.616 " H2'" ' C8 ' ' B' ' 11' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.421 -1.174 0 O4'-C4'-C3' 103.772 -1.234 . 0.47 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 11' ' ' ' G' . . . . . 0.616 ' C8 ' " H2'" ' B' ' 10' ' ' ' U' . . . . . . . . 0 O5'--C5' 1.423 -1.093 0 O4'-C4'-C3' 103.749 -1.251 . 0.487 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 12' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.423 -1.046 0 O4'-C4'-C3' 103.76 -1.243 . 0.463 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 13' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.423 -1.042 0 O4'-C4'-C3' 104.059 -1.029 . 0.899 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 14' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.423 -1.088 0 O4'-C4'-C3' 104.038 -1.044 . 0.936 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 15' ' ' ' G' . . . . . 0.459 " H2'" ' H6 ' ' B' ' 16' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -0.975 0 O4'-C4'-C3' 104.17 -0.95 . 0.322 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 16' ' ' ' C' . . . . . 0.459 ' H6 ' " H2'" ' B' ' 15' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.423 -1.037 0 O4'-C4'-C3' 104.046 -1.039 . 0.01 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 17' ' ' ' C' . . . . . 0.553 " H2'" ' C8 ' ' B' ' 18' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.107 0 O4'-C4'-C3' 103.672 -1.306 . 0.789 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 18' ' ' ' G' . . . . . 0.553 ' C8 ' " H2'" ' B' ' 17' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.425 -0.952 0 O4'-C4'-C3' 103.837 -1.188 . 0.55 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 19' ' ' ' G' . . . . . 0.46 " H5'" " O2'" ' B' ' 18' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.424 -1.029 0 O4'-C4'-C3' 104.123 -0.984 . 0.039 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 20' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.425 -0.964 0 C3'-C2'-O2' 110.429 -0.99 . 0.0 '__' . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' C' C ' 21' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.423 -1.076 0 O4'-C4'-C3' 104.004 -1.069 . 0.669 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' C' C ' 22' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.423 -1.084 0 O4'-C4'-C3' 104.095 -1.003 . 0.0 OUTLIER '7D dist 1a' 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 23' ' ' ' G' . . . . . 0.434 " O2'" " H5'" ' C' ' 24' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -1.03 0 O4'-C1'-C2' 107.634 0.881 . 0.0 OUTLIER . 10.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' C' C ' 24' ' ' ' C' . . . . . 0.434 " H5'" " O2'" ' C' ' 23' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.144 0 O4'-C4'-C3' 104.242 -0.898 . 0.916 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 25' ' ' ' C' . . . . . 0.515 " H2'" ' C8 ' ' C' ' 26' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.422 -1.118 0 O4'-C4'-C3' 104.07 -1.022 . 0.241 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 26' ' ' ' A' . . . . . 0.769 " H2'" ' C6 ' ' C' ' 27' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.417 -1.431 0 O4'-C4'-C3' 103.891 -1.15 . 0.726 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 27' ' ' ' C' . . . . . 0.769 ' C6 ' " H2'" ' C' ' 26' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.422 -1.1 0 O4'-C4'-C3' 104.015 -1.061 . 0.0 OUTLIER gamma 10.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' C' C ' 28' ' ' ' C' . . . . . 0.623 " H2'" ' C8 ' ' C' ' 29' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.422 -1.119 0 O4'-C4'-C3' 104.053 -1.033 . 0.464 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 29' ' ' ' A' . . . . . 0.623 ' C8 ' " H2'" ' C' ' 28' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.421 -1.193 0 O4'-C4'-C3' 103.936 -1.117 . 0.428 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 30' ' ' ' G' . . . . . 0.526 " H2'" ' C8 ' ' C' ' 31' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.425 -0.957 0 O4'-C4'-C3' 103.857 -1.174 . 0.441 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 31' ' ' ' A' . . . . . 0.526 ' C8 ' " H2'" ' C' ' 30' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.102 0 O4'-C4'-C3' 103.97 -1.093 . 0.018 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 32' ' ' ' C' . . . . . 0.456 " H2'" ' C6 ' ' C' ' 33' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.422 -1.137 0 O4'-C4'-C3' 103.915 -1.132 . 0.162 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 33' ' ' ' C' . . . . . 0.469 " H2'" ' H8 ' ' C' ' 34' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.421 -1.177 0 O4'-C4'-C3' 103.768 -1.237 . 0.57 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 34' ' ' ' A' . . . . . 0.469 ' H8 ' " H2'" ' C' ' 33' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -1.008 0 O4'-C4'-C3' 104.238 -0.901 . 0.578 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 35' ' ' ' C' . . . . . 0.469 " H2'" ' C8 ' ' C' ' 36' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.424 -0.987 0 O4'-C4'-C3' 104.041 -1.042 . 0.602 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 36' ' ' ' G' . . . . . 0.469 ' C8 ' " H2'" ' C' ' 35' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.422 -1.154 0 O4'-C4'-C3' 103.898 -1.144 . 0.499 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 37' ' ' ' G' . . . . . 0.522 " H2'" ' H6 ' ' C' ' 38' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.426 -0.904 0 O4'-C4'-C3' 104.108 -0.995 . 0.8 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' C' C ' 38' ' ' ' C' . . . . . 0.522 ' H6 ' " H2'" ' C' ' 37' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.424 -1.01 0 C3'-C2'-O2' 110.037 -1.125 . 0.866 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 301' ' ' ' ZN' . . . . . 0.86 'ZN ' ' HG ' ' A' ' 190' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 181' ' ' ILE . . . . . . . . . . . . . 5.6 tp . . . . . 0 N--CA 1.484 1.248 0 N-CA-C 109.91 -0.404 . . . . 10.0 109.91 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 182' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -112.93 99.79 49.37 Favored Pre-proline 0 C--N 1.326 -0.43 0 N-CA-C 112.185 0.439 . . . . 10.0 112.185 -179.124 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 183' ' ' PRO . . . . . . . . . . . . . 37.2 Cg_endo -95.77 121.24 0.25 Allowed 'Trans proline' 0 N--CA 1.455 -0.787 0 C-N-CA 123.565 2.843 . . . . 10.0 111.322 178.806 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 184' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -61.66 131.58 50.45 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-N 116.232 -0.44 . . . . 10.0 110.804 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.64 ' HB2' ' HB2' ' A' ' 194' ' ' PHE . 5.3 mmtm -136.96 165.14 26.7 Favored 'General case' 0 C--N 1.325 -0.47 0 CA-C-N 116.647 -0.251 . . . . 10.0 110.467 -179.513 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 186' ' ' PHE . . . . . . . . . . . . . 58.2 t80 -141.76 134.05 27.92 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-O 121.234 0.54 . . . . 10.0 111.525 179.833 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 187' ' ' CYS . . . . . 0.587 ' HB2' ' CE2' ' A' ' 194' ' ' PHE . 40.3 t -100.54 84.04 2.7 Favored 'General case' 0 C--N 1.321 -0.661 0 N-CA-C 108.707 -0.849 . . . . 10.0 108.707 179.192 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 188' ' ' SER . . . . . . . . . . . . . 2.2 m -53.18 -31.34 42.31 Favored 'General case' 0 C--N 1.327 -0.384 0 N-CA-C 112.55 0.574 . . . . 10.0 112.55 -179.465 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 189' ' ' LEU . . . . . . . . . . . . . 48.5 mt -74.89 -13.7 60.58 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 112.832 0.679 . . . . 10.0 112.832 -178.756 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 190' ' ' CYS . . . . . 0.86 ' HG ' 'ZN ' ' A' ' 301' ' ' ' ZN' . 11.7 m -130.09 -3.33 4.52 Favored 'General case' 0 CA--C 1.533 0.307 0 N-CA-C 112.09 0.404 . . . . 10.0 112.09 -179.269 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 191' ' ' HIS . . . . . . . . . . . . . 61.7 t60 62.73 30.0 16.79 Favored 'General case' 0 CA--C 1.538 0.493 0 CA-C-O 121.069 0.461 . . . . 10.0 111.222 -179.482 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 192' ' ' ALA . . . . . . . . . . . . . . . -110.66 140.89 44.6 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.429 -0.35 . . . . 10.0 111.153 -179.357 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 4.0 m -101.71 147.05 26.91 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 116.102 -0.499 . . . . 10.0 109.747 179.63 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 194' ' ' PHE . . . . . 0.64 ' HB2' ' HB2' ' A' ' 185' ' ' LYS . 46.7 m-85 -119.62 148.15 43.68 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-O 120.875 0.369 . . . . 10.0 111.131 -179.48 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 195' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -123.17 -43.27 2.22 Favored 'General case' 0 C--N 1.324 -0.534 0 CA-C-N 115.445 -0.798 . . . . 10.0 110.03 179.57 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 196' ' ' ASP . . . . . 0.724 ' HB2' ' HB2' ' A' ' 199' ' ' MET . 24.0 m-20 -83.79 150.63 59.55 Favored Pre-proline 0 C--O 1.232 0.154 0 CA-C-N 116.261 -0.427 . . . . 10.0 110.614 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 197' ' ' PRO . . . . . . . . . . . . . 21.4 Cg_endo -60.23 -52.92 3.47 Favored 'Trans proline' 0 C--O 1.235 0.331 0 C-N-CA 122.911 2.407 . . . . 10.0 112.218 -179.616 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 198' ' ' VAL . . . . . . . . . . . . . 3.7 m -72.24 -20.5 19.99 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.385 0 CA-C-N 116.041 -0.527 . . . . 10.0 111.095 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 199' ' ' MET . . . . . 0.724 ' HB2' ' HB2' ' A' ' 196' ' ' ASP . 15.2 ttt -61.0 -34.97 75.64 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.017 -0.538 . . . . 10.0 110.775 -179.774 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 200' ' ' ALA . . . . . . . . . . . . . . . -80.8 -58.75 2.95 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.973 -0.558 . . . . 10.0 111.536 -179.818 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 201' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -51.18 -46.29 62.05 Favored 'General case' 0 N--CA 1.464 0.246 0 N-CA-C 113.093 0.775 . . . . 10.0 113.093 -178.715 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 202' ' ' GLN . . . . . 0.463 ' O ' " H4'" ' C' ' 26' ' ' ' A' . 6.2 mm100 -58.87 -40.2 83.66 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.304 -0.407 . . . . 10.0 111.825 -179.316 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 203' ' ' HIS . . . . . 0.535 ' HA ' " H5'" ' C' ' 26' ' ' ' A' . 35.8 t60 -74.75 -35.19 62.62 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 112.066 0.395 . . . . 10.0 112.066 -178.853 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 204' ' ' TYR . . . . . . . . . . . . . 28.6 m-85 -62.1 -32.75 73.35 Favored 'General case' 0 C--N 1.325 -0.472 0 CA-C-O 120.798 0.332 . . . . 10.0 111.892 -179.418 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 205' ' ' VAL . . . . . . . . . . . . . 7.0 p -102.43 19.53 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 CA-C-O 121.462 0.648 . . . . 10.0 110.719 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 206' ' ' GLY . . . . . . . . . . . . . . . -92.28 171.03 33.39 Favored Glycine 0 CA--C 1.519 0.34 0 C-N-CA 120.91 -0.662 . . . . 10.0 113.882 -179.085 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 207' ' ' LYS . . . . . 0.422 ' H ' ' P ' ' C' ' 27' ' ' ' C' . 0.0 OUTLIER -74.39 -49.34 23.01 Favored 'General case' 0 C--N 1.326 -0.417 0 C-N-CA 123.051 0.541 . . . . 10.0 110.006 -179.921 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 208' ' ' LYS . . . . . . . . . . . . . 1.9 ptpt -75.46 65.78 1.77 Allowed 'General case' 0 C--O 1.236 0.388 0 CA-C-O 122.174 0.988 . . . . 10.0 110.094 179.111 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 209' ' ' HIS . . . . . . . . . . . . . 50.8 t60 179.8 -48.77 0.01 OUTLIER 'General case' 0 C--N 1.319 -0.756 0 CA-C-N 114.608 -1.178 . . . . 10.0 108.724 -178.088 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 210' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -67.31 -44.37 79.34 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.857 -0.61 . . . . 10.0 110.031 179.775 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 211' ' ' LYS . . . . . 0.971 ' HB3' H5'' ' B' ' 5' ' ' ' U' . 13.9 mmmm -80.03 -22.49 42.35 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.605 -0.725 . . . . 10.0 109.942 179.392 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 212' ' ' GLN . . . . . 0.654 ' NE2' H5'' ' B' ' 6' ' ' ' G' . 1.7 tt0 -66.41 -44.71 82.2 Favored 'General case' 0 C--O 1.235 0.33 0 CA-C-N 115.39 -0.823 . . . . 10.0 109.115 178.509 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 213' ' ' GLU . . . . . . . . . . . . . 4.7 tm-20 -61.72 -31.99 72.19 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.46 -0.791 . . . . 10.0 110.205 179.573 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 214' ' ' THR . . . . . . . . . . . . . 1.7 m -61.38 -47.73 84.47 Favored 'General case' 0 N--CA 1.453 -0.306 0 CA-C-N 116.229 -0.441 . . . . 10.0 111.701 179.853 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 215' ' ' LYS . . . . . . . . . . . . . 70.8 tttt -73.1 -36.68 66.82 Favored 'General case' 0 N--CA 1.466 0.334 0 CA-C-O 120.865 0.364 . . . . 10.0 110.834 -179.81 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 216' ' ' LEU . . . . . . . . . . . . . 36.0 tp -67.56 -46.94 71.25 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.206 -0.452 . . . . 10.0 110.81 179.673 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 217' ' ' LYS . . . . . 0.422 ' HB3' ' HE2' ' A' ' 217' ' ' LYS . 18.8 ttpt -61.77 -41.32 97.56 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.149 -0.478 . . . . 10.0 110.122 179.571 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 218' ' ' LEU . . . . . . . . . . . . . 32.3 tp -60.99 -45.84 93.18 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.793 -0.639 . . . . 10.0 110.456 179.582 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 219' ' ' MET . . . . . . . . . . . . . 2.1 mtt -61.1 -44.32 97.54 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.959 -0.564 . . . . 10.0 111.735 -179.685 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 220' ' ' ALA . . . . . . . . . . . . . . . -69.13 -43.14 74.99 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.385 -0.371 . . . . 10.0 111.309 -179.783 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 221' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -69.17 -35.62 76.5 Favored 'General case' 0 CA--C 1.529 0.161 0 CA-C-N 116.483 -0.326 . . . . 10.0 111.65 -179.687 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 222' ' ' TYR . . . . . . . . . . . . . 62.7 t80 -83.24 -15.41 50.42 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-O 121.076 0.465 . . . . 10.0 111.112 179.904 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 223' ' ' GLY . . . . . . . . . . . . . . . -82.16 60.7 4.78 Favored Glycine 0 N--CA 1.451 -0.326 0 C-N-CA 120.84 -0.695 . . . . 10.0 112.576 179.755 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 224' ' ' ARG . . . . . 0.503 ' HA ' ' HD2' ' A' ' 224' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--O 1.246 0.886 0 CA-C-O 118.231 -0.89 . . . . 10.0 110.271 179.636 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' ' G' . . . . . 0.59 " H2'" ' C6 ' ' B' ' 2' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.429 -0.695 0 O4'-C4'-C3' 103.94 -1.115 . 0.0 '__' . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' ' C' . . . . . 0.59 ' C6 ' " H2'" ' B' ' 1' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.143 0 O4'-C4'-C3' 103.99 -1.079 . 0.868 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' ' C' . . . . . 0.481 " H5'" " O2'" ' B' ' 2' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -0.994 0 O4'-C4'-C3' 103.983 -1.083 . 0.473 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.422 -1.127 0 O4'-C4'-C3' 104.072 -1.02 . 0.744 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' ' U' . . . . . 0.971 H5'' ' HB3' ' A' ' 211' ' ' LYS . . . . . . . . 0 O5'--C5' 1.423 -1.072 0 N19-C1'-C2' 115.264 1.165 . 0.868 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' ' G' . . . . . 0.654 H5'' ' NE2' ' A' ' 212' ' ' GLN . . . . . . . . 0 O5'--C5' 1.421 -1.158 0 O4'-C4'-C3' 104.072 -1.02 . 0.598 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' ' G' . . . . . 0.704 " H2'" ' C6 ' ' B' ' 8' ' ' ' U' . . . . . . . . 0 O5'--C5' 1.422 -1.098 0 O4'-C4'-C3' 103.937 -1.117 . 0.0 OUTLIER gamma 10.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' ' U' . . . . . 0.704 ' C6 ' " H2'" ' B' ' 7' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.423 -1.07 0 O4'-C4'-C3' 104.054 -1.033 . 0.857 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' ' C' . . . . . 0.569 ' C6 ' " H2'" ' B' ' 8' ' ' ' U' . . . . . . . . 0 O5'--C5' 1.421 -1.183 0 O4'-C4'-C3' 103.999 -1.072 . 0.674 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' ' U' . . . . . 0.616 " H2'" ' C8 ' ' B' ' 11' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.421 -1.174 0 O4'-C4'-C3' 103.772 -1.234 . 0.47 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' ' G' . . . . . 0.616 ' C8 ' " H2'" ' B' ' 10' ' ' ' U' . . . . . . . . 0 O5'--C5' 1.423 -1.093 0 O4'-C4'-C3' 103.749 -1.251 . 0.487 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.423 -1.046 0 O4'-C4'-C3' 103.76 -1.243 . 0.463 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.423 -1.042 0 O4'-C4'-C3' 104.059 -1.029 . 0.899 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.423 -1.088 0 O4'-C4'-C3' 104.038 -1.044 . 0.936 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' ' G' . . . . . 0.459 " H2'" ' H6 ' ' B' ' 16' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -0.975 0 O4'-C4'-C3' 104.17 -0.95 . 0.322 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' ' C' . . . . . 0.459 ' H6 ' " H2'" ' B' ' 15' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.423 -1.037 0 O4'-C4'-C3' 104.046 -1.039 . 0.01 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' ' C' . . . . . 0.553 " H2'" ' C8 ' ' B' ' 18' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.107 0 O4'-C4'-C3' 103.672 -1.306 . 0.789 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' ' G' . . . . . 0.553 ' C8 ' " H2'" ' B' ' 17' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.425 -0.952 0 O4'-C4'-C3' 103.837 -1.188 . 0.55 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' ' G' . . . . . 0.46 " H5'" " O2'" ' B' ' 18' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.424 -1.029 0 O4'-C4'-C3' 104.123 -0.984 . 0.039 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 20' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.425 -0.964 0 C3'-C2'-O2' 110.429 -0.99 . 0.0 '__' . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' C' C ' 21' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.423 -1.076 0 O4'-C4'-C3' 104.004 -1.069 . 0.669 1a . 10.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' C' C ' 22' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 O5'--C5' 1.423 -1.084 0 O4'-C4'-C3' 104.095 -1.003 . 0.0 OUTLIER '7D dist 1a' 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 23' ' ' ' G' . . . . . 0.434 " O2'" " H5'" ' C' ' 24' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -1.03 0 O4'-C1'-C2' 107.634 0.881 . 0.0 OUTLIER . 10.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' C' C ' 24' ' ' ' C' . . . . . 0.434 " H5'" " O2'" ' C' ' 23' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.144 0 O4'-C4'-C3' 104.242 -0.898 . 0.916 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 25' ' ' ' C' . . . . . 0.515 " H2'" ' C8 ' ' C' ' 26' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.422 -1.118 0 O4'-C4'-C3' 104.07 -1.022 . 0.241 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 26' ' ' ' A' . . . . . 0.769 " H2'" ' C6 ' ' C' ' 27' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.417 -1.431 0 O4'-C4'-C3' 103.891 -1.15 . 0.726 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 27' ' ' ' C' . . . . . 0.769 ' C6 ' " H2'" ' C' ' 26' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.422 -1.1 0 O4'-C4'-C3' 104.015 -1.061 . 0.0 OUTLIER gamma 10.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' C' C ' 28' ' ' ' C' . . . . . 0.623 " H2'" ' C8 ' ' C' ' 29' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.422 -1.119 0 O4'-C4'-C3' 104.053 -1.033 . 0.464 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 29' ' ' ' A' . . . . . 0.623 ' C8 ' " H2'" ' C' ' 28' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.421 -1.193 0 O4'-C4'-C3' 103.936 -1.117 . 0.428 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 30' ' ' ' G' . . . . . 0.526 " H2'" ' C8 ' ' C' ' 31' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.425 -0.957 0 O4'-C4'-C3' 103.857 -1.174 . 0.441 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 31' ' ' ' A' . . . . . 0.526 ' C8 ' " H2'" ' C' ' 30' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.422 -1.102 0 O4'-C4'-C3' 103.97 -1.093 . 0.018 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 32' ' ' ' C' . . . . . 0.456 " H2'" ' C6 ' ' C' ' 33' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.422 -1.137 0 O4'-C4'-C3' 103.915 -1.132 . 0.162 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 33' ' ' ' C' . . . . . 0.469 " H2'" ' H8 ' ' C' ' 34' ' ' ' A' . . . . . . . . 0 O5'--C5' 1.421 -1.177 0 O4'-C4'-C3' 103.768 -1.237 . 0.57 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 34' ' ' ' A' . . . . . 0.469 ' H8 ' " H2'" ' C' ' 33' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.424 -1.008 0 O4'-C4'-C3' 104.238 -0.901 . 0.578 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 35' ' ' ' C' . . . . . 0.469 " H2'" ' C8 ' ' C' ' 36' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.424 -0.987 0 O4'-C4'-C3' 104.041 -1.042 . 0.602 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 36' ' ' ' G' . . . . . 0.469 ' C8 ' " H2'" ' C' ' 35' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.422 -1.154 0 O4'-C4'-C3' 103.898 -1.144 . 0.499 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 37' ' ' ' G' . . . . . 0.522 " H2'" ' H6 ' ' C' ' 38' ' ' ' C' . . . . . . . . 0 O5'--C5' 1.426 -0.904 0 O4'-C4'-C3' 104.108 -0.995 . 0.8 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' C' C ' 38' ' ' ' C' . . . . . 0.522 ' H6 ' " H2'" ' C' ' 37' ' ' ' G' . . . . . . . . 0 O5'--C5' 1.424 -1.01 0 C3'-C2'-O2' 110.037 -1.125 . 0.866 1a . 10.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 301' ' ' ' ZN' . . . . . 0.86 'ZN ' ' HG ' ' A' ' 190' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 stop_ save_