data_6phk_residue ############################ # Computer software used # ############################ save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID ? _Software.ID 1 _Software.Name MolProbity _Software.Version 4.0 _Software.Details . save_ save_CYRANGE _Software.Sf_category software _Software.Sf_framecode CYRANGE _Software.Entry_ID ? _Software.ID 2 _Software.Name CYRANGE _Software.Version 2.0 _Software.Details . save_ save_Structure_validation_residue _Structure_validation_residue.Sf_category structure_validation _Structure_validation_residue.Sf_framecode Structure_validation_residue _Structure_validation_residue.Entry_ID ? _Structure_validation_residue.List_ID 1 _Structure_validation_residue.PDB_accession_code 6phk _Structure_validation_residue.Date_analyzed 2020-06-26 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 ecloud orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.7 p . . . . . 0 C--O 1.233 0.216 0 CA-C-O 120.979 0.419 . . . . 95.46 110.576 . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 3' ' ' GLN . . . . . 0.622 ' OE1' ' O ' ' A' ' 101' ' ' HOH . 5.7 mt-30 -56.36 129.02 38.74 Favored 'General case' 0 C--O 1.235 0.312 0 CA-C-N 115.714 -0.676 . . . . 102.78 110.538 -179.32 . . . . . . . . 2 2 . 1 . 001 ecloud orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -82.19 -169.06 42.79 Favored Glycine 0 N--CA 1.448 -0.534 0 CA-C-O 122.283 0.935 . . . . 79.83 111.976 178.984 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 5.9 t -68.32 -35.52 77.92 Favored 'General case' 0 C--N 1.34 0.168 0 C-N-CA 119.919 -0.712 . . . . 47.17 111.656 -179.726 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 55.9 t80 -59.99 -52.43 65.44 Favored 'General case' 0 N--CA 1.455 -0.202 0 C-N-CA 119.359 -0.936 . . . . 20.95 110.433 178.35 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 94.9 m -64.85 -41.55 95.6 Favored 'General case' 0 C--N 1.326 -0.425 0 C-N-CA 120.24 -0.584 . . . . 33.4 110.999 -176.449 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.0 p -68.3 -39.85 81.92 Favored 'General case' 0 C--O 1.237 0.421 0 C-N-CA 120.394 -0.522 . . . . 24.75 111.2 -179.581 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 66.7 m-20 -68.57 -37.7 80.09 Favored 'General case' 0 N--CA 1.45 -0.456 0 C-N-CA 120.01 -0.676 . . . . 23.38 110.597 178.287 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 70.4 t80 -60.26 -39.49 87.0 Favored 'General case' 0 C--O 1.234 0.286 0 C-N-CA 120.207 -0.597 . . . . 27.05 109.985 175.247 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 24.0 m -67.55 -32.8 73.82 Favored 'General case' 0 C--N 1.33 -0.25 0 C-N-CA 119.889 -0.724 . . . . 17.19 111.032 177.077 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.7 mtpt -67.79 -38.44 83.36 Favored 'General case' 0 C--O 1.235 0.339 0 C-N-CA 119.649 -0.82 . . . . 26.09 110.385 178.485 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -58.89 -46.49 87.72 Favored 'General case' 0 CA--C 1.514 -0.419 0 O-C-N 123.231 0.332 . . . . 23.44 111.363 172.059 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 47.5 mt -62.64 -39.37 93.62 Favored 'General case' 0 C--O 1.24 0.581 0 C-N-CA 118.743 -1.183 . . . . 22.55 111.306 177.87 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 97.6 m-20 -63.22 -37.34 86.86 Favored 'General case' 0 CA--C 1.509 -0.621 0 O-C-N 121.636 -0.665 . . . . 20.89 110.871 177.633 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 68.7 m -63.95 -42.59 97.27 Favored 'General case' 0 C--O 1.235 0.312 0 N-CA-C 110.195 -0.298 . . . . 12.12 110.195 176.4 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 72.2 mtp85 -60.92 -41.81 96.88 Favored 'General case' 0 C--O 1.235 0.32 0 CA-C-O 121.213 0.53 . . . . 42.71 110.526 179.186 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 21.5 tpp85 -65.52 -43.2 90.81 Favored 'General case' 0 N--CA 1.454 -0.25 0 O-C-N 121.373 -0.83 . . . . 38.0 111.146 178.499 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -64.92 -38.82 92.25 Favored 'General case' 0 C--O 1.237 0.405 0 O-C-N 121.656 -0.652 . . . . 13.94 111.001 179.453 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.8 mm-40 -65.72 -37.3 86.04 Favored 'General case' 0 N--CA 1.44 -0.938 0 C-N-CA 119.968 -0.693 . . . . 61.98 110.64 175.709 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 21' ' ' DAS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 15.3 t80 -63.96 -44.16 93.61 Favored 'General case' 0 C--O 1.235 0.295 0 CA-C-N 114.664 -1.153 . . . . 12.84 111.446 -179.908 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 49.9 t -54.08 -45.4 65.48 Favored 'Isoleucine or valine' 0 C--O 1.234 0.252 0 O-C-N 121.868 -0.52 . . . . 15.96 110.208 176.528 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 11.7 tp-100 -62.83 -46.31 88.52 Favored 'General case' 0 C--O 1.241 0.606 0 CA-C-O 120.873 0.368 . . . . 39.24 111.321 178.2 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 25' ' ' TRP . . . . . . . . . . . . . 89.9 t90 -58.34 -42.09 86.11 Favored 'General case' 0 C--O 1.239 0.54 0 CA-C-O 121.051 0.453 . . . . 19.27 110.671 -179.991 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 51.1 mt -58.55 -33.22 69.66 Favored 'General case' 0 N--CA 1.448 -0.531 0 O-C-N 121.33 -0.857 . . . . 13.32 111.729 -178.178 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 76.9 mtm -84.38 -15.81 45.05 Favored 'General case' 0 CA--C 1.517 -0.289 0 N-CA-C 113.628 0.973 . . . . 21.1 113.628 177.813 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 73.6 m-20 -72.96 154.81 40.38 Favored 'General case' 0 C--N 1.321 -0.66 0 CA-C-O 122.116 0.96 . . . . 27.63 110.15 -174.576 . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 68.3 p . . . . . 0 C--N 1.315 -0.899 0 CA-C-N 114.505 -1.225 . . . . 28.8 109.564 174.791 . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 101' ' ' HOH . . . . . 0.622 ' O ' ' OE1' ' A' ' 3' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud orig full ' A' A ' 102' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 103' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 104' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 105' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 106' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 107' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 108' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 109' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 110' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 111' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 112' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 113' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 114' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 115' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 116' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 117' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 118' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 119' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 120' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 121' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 122' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 123' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 124' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud orig full ' A' A ' 125' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.7 p . . . . . 0 C--O 1.233 0.216 0 CA-C-O 120.979 0.419 . . . . 89.33 110.576 . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 3' ' ' GLN . . . . . 0.622 ' OE1' ' O ' ' A' ' 101' ' ' HOH . 5.7 mt-30 -56.36 129.02 38.74 Favored 'General case' 0 C--O 1.235 0.312 0 CA-C-N 115.714 -0.676 . . . . 85.65 110.538 -179.32 . . . . . . . . 2 2 . 1 . 001 ecloud build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -82.19 -169.06 42.79 Favored Glycine 0 N--CA 1.448 -0.534 0 CA-C-O 122.283 0.935 . . . . 66.52 111.976 178.984 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 5.9 t -68.32 -35.52 77.92 Favored 'General case' 0 C--N 1.34 0.168 0 C-N-CA 119.919 -0.712 . . . . 39.31 111.656 -179.726 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 55.9 t80 -59.99 -52.43 65.44 Favored 'General case' 0 N--CA 1.455 -0.202 0 C-N-CA 119.359 -0.936 . . . . 17.46 110.433 178.35 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 94.9 m -64.85 -41.55 95.6 Favored 'General case' 0 C--N 1.326 -0.425 0 C-N-CA 120.24 -0.584 . . . . 27.83 110.999 -176.449 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.0 p -68.3 -39.85 81.92 Favored 'General case' 0 C--O 1.237 0.421 0 C-N-CA 120.394 -0.522 . . . . 20.63 111.2 -179.581 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 66.7 m-20 -68.57 -37.7 80.09 Favored 'General case' 0 N--CA 1.45 -0.456 0 C-N-CA 120.01 -0.676 . . . . 23.38 110.597 178.287 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 70.4 t80 -60.26 -39.49 87.0 Favored 'General case' 0 C--O 1.234 0.286 0 C-N-CA 120.207 -0.597 . . . . 22.54 109.985 175.247 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 24.0 m -67.55 -32.8 73.82 Favored 'General case' 0 C--N 1.33 -0.25 0 C-N-CA 119.889 -0.724 . . . . 17.07 111.032 177.077 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.7 mtpt -67.79 -38.44 83.36 Favored 'General case' 0 C--O 1.235 0.339 0 C-N-CA 119.649 -0.82 . . . . 21.74 110.385 178.485 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -58.89 -46.49 87.72 Favored 'General case' 0 CA--C 1.514 -0.419 0 O-C-N 123.231 0.332 . . . . 19.53 111.363 172.059 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 47.5 mt -62.64 -39.37 93.62 Favored 'General case' 0 C--O 1.24 0.581 0 C-N-CA 118.743 -1.183 . . . . 18.79 111.306 177.87 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 97.6 m-20 -63.22 -37.34 86.86 Favored 'General case' 0 CA--C 1.509 -0.621 0 O-C-N 121.636 -0.665 . . . . 20.89 110.871 177.633 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 68.7 m -63.95 -42.59 97.27 Favored 'General case' 0 C--O 1.235 0.312 0 N-CA-C 110.195 -0.298 . . . . 11.21 110.195 176.4 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 72.2 mtp85 -60.92 -41.81 96.88 Favored 'General case' 0 C--O 1.235 0.32 0 CA-C-O 121.213 0.53 . . . . 35.59 110.526 179.186 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 21.5 tpp85 -65.52 -43.2 90.81 Favored 'General case' 0 N--CA 1.454 -0.25 0 O-C-N 121.373 -0.83 . . . . 31.66 111.146 178.499 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -64.92 -38.82 92.25 Favored 'General case' 0 C--O 1.237 0.405 0 O-C-N 121.656 -0.652 . . . . 11.62 111.001 179.453 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.8 mm-40 -65.72 -37.3 86.04 Favored 'General case' 0 N--CA 1.44 -0.938 0 C-N-CA 119.968 -0.693 . . . . 51.65 110.64 175.709 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 21' ' ' DAS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 15.3 t80 -63.96 -44.16 93.61 Favored 'General case' 0 C--O 1.235 0.295 0 CA-C-N 114.664 -1.153 . . . . 10.7 111.446 -179.908 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 49.9 t -54.08 -45.4 65.48 Favored 'Isoleucine or valine' 0 C--O 1.234 0.252 0 O-C-N 121.868 -0.52 . . . . 13.3 110.208 176.528 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 11.7 tp-100 -62.83 -46.31 88.52 Favored 'General case' 0 C--O 1.241 0.606 0 CA-C-O 120.873 0.368 . . . . 38.87 111.321 178.2 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 25' ' ' TRP . . . . . . . . . . . . . 89.9 t90 -58.34 -42.09 86.11 Favored 'General case' 0 C--O 1.239 0.54 0 CA-C-O 121.051 0.453 . . . . 16.05 110.671 -179.991 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 51.1 mt -58.55 -33.22 69.66 Favored 'General case' 0 N--CA 1.448 -0.531 0 O-C-N 121.33 -0.857 . . . . 11.93 111.729 -178.178 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 76.9 mtm -84.38 -15.81 45.05 Favored 'General case' 0 CA--C 1.517 -0.289 0 N-CA-C 113.628 0.973 . . . . 17.58 113.628 177.813 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 73.6 m-20 -72.96 154.81 40.38 Favored 'General case' 0 C--N 1.321 -0.66 0 CA-C-O 122.116 0.96 . . . . 25.17 110.15 -174.576 . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 68.3 p . . . . . 0 C--N 1.315 -0.899 0 CA-C-N 114.505 -1.225 . . . . 28.8 109.564 174.791 . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 101' ' ' HOH . . . . . 0.622 ' O ' ' OE1' ' A' ' 3' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud build full ' A' A ' 102' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 103' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 104' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 105' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 106' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 107' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 108' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 109' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 110' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 111' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 112' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 113' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 114' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 115' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 116' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 117' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 118' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 119' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 120' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 121' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 122' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 123' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 124' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud build full ' A' A ' 125' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.7 p . . . . . 0 C--O 1.233 0.216 0 CA-C-O 120.979 0.419 . . . . 89.33 110.576 . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 3' ' ' GLN . . . . . 0.622 ' OE1' ' O ' ' A' ' 101' ' ' HOH . 5.7 mt-30 -56.36 129.02 38.74 Favored 'General case' 0 C--O 1.235 0.312 0 CA-C-N 115.714 -0.676 . . . . 85.65 110.538 -179.32 . . . . . . . . 2 2 . 1 . 001 ecloud nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -82.19 -169.06 42.79 Favored Glycine 0 N--CA 1.448 -0.534 0 CA-C-O 122.283 0.935 . . . . 66.52 111.976 178.984 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 5.9 t -68.32 -35.52 77.92 Favored 'General case' 0 C--N 1.34 0.168 0 C-N-CA 119.919 -0.712 . . . . 39.31 111.656 -179.726 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 55.9 t80 -59.99 -52.43 65.44 Favored 'General case' 0 N--CA 1.455 -0.202 0 C-N-CA 119.359 -0.936 . . . . 17.46 110.433 178.35 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 94.9 m -64.85 -41.55 95.6 Favored 'General case' 0 C--N 1.326 -0.425 0 C-N-CA 120.24 -0.584 . . . . 27.83 110.999 -176.449 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.0 p -68.3 -39.85 81.92 Favored 'General case' 0 C--O 1.237 0.421 0 C-N-CA 120.394 -0.522 . . . . 20.63 111.2 -179.581 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 66.7 m-20 -68.57 -37.7 80.09 Favored 'General case' 0 N--CA 1.45 -0.456 0 C-N-CA 120.01 -0.676 . . . . 23.38 110.597 178.287 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 70.4 t80 -60.26 -39.49 87.0 Favored 'General case' 0 C--O 1.234 0.286 0 C-N-CA 120.207 -0.597 . . . . 22.54 109.985 175.247 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 24.0 m -67.55 -32.8 73.82 Favored 'General case' 0 C--N 1.33 -0.25 0 C-N-CA 119.889 -0.724 . . . . 17.07 111.032 177.077 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.7 mtpt -67.79 -38.44 83.36 Favored 'General case' 0 C--O 1.235 0.339 0 C-N-CA 119.649 -0.82 . . . . 21.74 110.385 178.485 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -58.89 -46.49 87.72 Favored 'General case' 0 CA--C 1.514 -0.419 0 O-C-N 123.231 0.332 . . . . 19.53 111.363 172.059 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 47.5 mt -62.64 -39.37 93.62 Favored 'General case' 0 C--O 1.24 0.581 0 C-N-CA 118.743 -1.183 . . . . 18.79 111.306 177.87 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 97.6 m-20 -63.22 -37.34 86.86 Favored 'General case' 0 CA--C 1.509 -0.621 0 O-C-N 121.636 -0.665 . . . . 20.89 110.871 177.633 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 68.7 m -63.95 -42.59 97.27 Favored 'General case' 0 C--O 1.235 0.312 0 N-CA-C 110.195 -0.298 . . . . 11.21 110.195 176.4 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 72.2 mtp85 -60.92 -41.81 96.88 Favored 'General case' 0 C--O 1.235 0.32 0 CA-C-O 121.213 0.53 . . . . 35.59 110.526 179.186 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 21.5 tpp85 -65.52 -43.2 90.81 Favored 'General case' 0 N--CA 1.454 -0.25 0 O-C-N 121.373 -0.83 . . . . 31.66 111.146 178.499 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -64.92 -38.82 92.25 Favored 'General case' 0 C--O 1.237 0.405 0 O-C-N 121.656 -0.652 . . . . 11.62 111.001 179.453 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 16.8 mm-40 -65.72 -37.3 86.04 Favored 'General case' 0 N--CA 1.44 -0.938 0 C-N-CA 119.968 -0.693 . . . . 51.65 110.64 175.709 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 21' ' ' DAS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 22' ' ' PHE . . . . . . . . . . . . . 15.3 t80 -63.96 -44.16 93.61 Favored 'General case' 0 C--O 1.235 0.295 0 CA-C-N 114.664 -1.153 . . . . 10.7 111.446 -179.908 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 23' ' ' VAL . . . . . . . . . . . . . 49.9 t -54.08 -45.4 65.48 Favored 'Isoleucine or valine' 0 C--O 1.234 0.252 0 O-C-N 121.868 -0.52 . . . . 13.3 110.208 176.528 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 24' ' ' GLN . . . . . . . . . . . . . 11.7 tp-100 -62.83 -46.31 88.52 Favored 'General case' 0 C--O 1.241 0.606 0 CA-C-O 120.873 0.368 . . . . 38.87 111.321 178.2 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 25' ' ' TRP . . . . . . . . . . . . . 89.9 t90 -58.34 -42.09 86.11 Favored 'General case' 0 C--O 1.239 0.54 0 CA-C-O 121.051 0.453 . . . . 16.05 110.671 -179.991 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 51.1 mt -58.55 -33.22 69.66 Favored 'General case' 0 N--CA 1.448 -0.531 0 O-C-N 121.33 -0.857 . . . . 11.93 111.729 -178.178 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 27' ' ' MET . . . . . . . . . . . . . 76.9 mtm -84.38 -15.81 45.05 Favored 'General case' 0 CA--C 1.517 -0.289 0 N-CA-C 113.628 0.973 . . . . 17.58 113.628 177.813 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 73.6 m-20 -72.96 154.81 40.38 Favored 'General case' 0 C--N 1.321 -0.66 0 CA-C-O 122.116 0.96 . . . . 25.17 110.15 -174.576 . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 68.3 p . . . . . 0 C--N 1.315 -0.899 0 CA-C-N 114.505 -1.225 . . . . 28.8 109.564 174.791 . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 101' ' ' HOH . . . . . 0.622 ' O ' ' OE1' ' A' ' 3' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 ecloud nobuild full ' A' A ' 102' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 103' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 104' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 105' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 106' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 107' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 108' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 109' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 110' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 111' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 112' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 113' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 114' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 115' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 116' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 117' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 118' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 119' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 120' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 121' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 122' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 123' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 124' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 ecloud nobuild full ' A' A ' 125' ' ' HOH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_