NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
567628 | 2mco | 19448 | cing | 2-parsed | STAR | entry | full | 94 |
data_2mco_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_2mco _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 "Conversion project" NMR . parsed_2mco 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_2mco _Entry.Title "Original constraint list(s)" _Entry.Version_type original _Entry.Submission_date . _Entry.Accession_date . _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination . _Entry.NMR_STAR_version 3.1 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mco "Master copy" parsed_2mco stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_2mco _Constraint_stat_list.ID 1 loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 2mco.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2mco 1 1 2mco.mr . . XPLOR/CNS 2 distance NOE simple 30 parsed_2mco 1 1 2mco.mr . . XPLOR/CNS 3 planarity "Not applicable" "Not applicable" 0 parsed_2mco 1 1 2mco.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 24 parsed_2mco 1 1 2mco.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 40 parsed_2mco 1 1 2mco.mr . . XPLOR/CNS 6 planarity "Not applicable" "Not applicable" 0 parsed_2mco 1 1 2mco.mr . . XPLOR/CNS 7 unknown "Not applicable" "Not applicable" 0 parsed_2mco 1 1 2mco.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2mco 1 stop_ save_ save_MR_file_comment_1 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_2mco _Org_constr_file_comment.ID 1 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 1 _Org_constr_file_comment.Details "Generated by Wattos" _Org_constr_file_comment.Comment ; *HEADER DNA 22-AUG-13 2MCO *TITLE STRUCTURAL STUDIES ON DINUCLEAR RUTHENIUM(II) COMPLEXES THAT BIND *TITLE 2 DIASTEREOSELECTIVELY TO AN ANTI-PARALLEL FOLDED HUMAN TELOMERE *TITLE 3 SEQUENCE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: HUMAN TELOMERE QUADRUPLEX; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: STANDARD SOLID PHASE SYNTHESIS, HPLC PURIFIED *KEYWDS DNA, QUADRUPLEX, COMPLEX, RUTHENIUM *EXPDTA SOLUTION NMR *NUMMDL 5 *AUTHOR M.P.WILLIAMSON, T.WILSON, J.A.THOMAS, V.FELIX, P.J.COSTA *REVDAT 1 16-OCT-13 2MCO 0 ; save_ save_CNS/XPLOR_distance_constraints_2 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_2mco _Distance_constraint_list.ID 1 _Distance_constraint_list.Constraint_type NOE _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 2 _Distance_constraint_list.Details "Generated by Wattos" loop_ _Dist_constraint_tree.Constraint_ID _Dist_constraint_tree.Node_ID _Dist_constraint_tree.Down_node_ID _Dist_constraint_tree.Right_node_ID _Dist_constraint_tree.Logic_operation _Dist_constraint_tree.Entry_ID _Dist_constraint_tree.Distance_constraint_list_ID 1 1 . . . parsed_2mco 1 2 1 . . . parsed_2mco 1 3 1 . . . parsed_2mco 1 4 1 . . . parsed_2mco 1 5 1 . . . parsed_2mco 1 6 1 . . . parsed_2mco 1 7 1 . . . parsed_2mco 1 8 1 . . . parsed_2mco 1 9 1 . . . parsed_2mco 1 10 1 . . . parsed_2mco 1 11 1 . . . parsed_2mco 1 12 1 . . . parsed_2mco 1 13 1 . . . parsed_2mco 1 14 1 . . . parsed_2mco 1 15 1 . . . parsed_2mco 1 16 1 . . . parsed_2mco 1 17 1 . . . parsed_2mco 1 18 1 . . . parsed_2mco 1 19 1 . . . parsed_2mco 1 20 1 . . . parsed_2mco 1 21 1 . . . parsed_2mco 1 22 1 . . . parsed_2mco 1 23 1 . . . parsed_2mco 1 24 1 . . . parsed_2mco 1 25 1 . . . parsed_2mco 1 26 1 . . . parsed_2mco 1 27 1 . . . parsed_2mco 1 28 1 . . . parsed_2mco 1 29 1 . . . parsed_2mco 1 30 1 . . . parsed_2mco 1 stop_ loop_ _Dist_constraint.Tree_node_member_constraint_ID _Dist_constraint.Tree_node_member_node_ID _Dist_constraint.Constraint_tree_node_member_ID _Dist_constraint.Assembly_atom_ID _Dist_constraint.Entity_assembly_ID _Dist_constraint.Entity_ID _Dist_constraint.Comp_index_ID _Dist_constraint.Seq_ID _Dist_constraint.Comp_ID _Dist_constraint.Atom_ID _Dist_constraint.Resonance_ID _Dist_constraint.Auth_asym_ID _Dist_constraint.Auth_seq_ID _Dist_constraint.Auth_comp_ID _Dist_constraint.Auth_atom_ID _Dist_constraint.Entry_ID _Dist_constraint.Distance_constraint_list_ID 1 1 1 . . . . . . . . . 10 . N2 parsed_2mco 1 1 1 2 . . . . . . . . . 23 . C75 parsed_2mco 1 2 1 1 . . . . . . . . . 23 . N16 parsed_2mco 1 2 1 2 . . . . . . . . . 12 . P parsed_2mco 1 3 1 1 . . . . . . . . . 23 . C102 parsed_2mco 1 3 1 2 . . . . . . . . . 2 . O6 parsed_2mco 1 4 1 1 . . . . . . . . . 23 . C108 parsed_2mco 1 4 1 2 . . . . . . . . . 14 . H1 parsed_2mco 1 5 1 1 . . . . . . . . . 23 . N23 parsed_2mco 1 5 1 2 . . . . . . . . . 2 . N7 parsed_2mco 1 6 1 1 . . . . . . . . . 23 . N24 parsed_2mco 1 6 1 2 . . . . . . . . . 14 . N3 parsed_2mco 1 7 1 1 . . . . . . . . . 23 . N15 parsed_2mco 1 7 1 2 . . . . . . . . . 10 . N3 parsed_2mco 1 8 1 1 . . . . . . . . . 23 . N17 parsed_2mco 1 8 1 2 . . . . . . . . . 22 . N7 parsed_2mco 1 9 1 1 . . . . . . . . . 23 . C72 parsed_2mco 1 9 1 2 . . . . . . . . . 9 . C5 parsed_2mco 1 10 1 1 . . . . . . . . . 23 . C66 parsed_2mco 1 10 1 2 . . . . . . . . . 9 . C5 parsed_2mco 1 11 1 1 . . . . . . . . . 23 . C104 parsed_2mco 1 11 1 2 . . . . . . . . . 15 . C6 parsed_2mco 1 12 1 1 . . . . . . . . . 23 . C98 parsed_2mco 1 12 1 2 . . . . . . . . . 15 . C6 parsed_2mco 1 13 1 1 . . . . . . . . . 23 . N16 parsed_2mco 1 13 1 2 . . . . . . . . . 12 . C5 parsed_2mco 1 14 1 1 . . . . . . . . . 23 . N18 parsed_2mco 1 14 1 2 . . . . . . . . . 12 . C5 parsed_2mco 1 15 1 1 . . . . . . . . . 10 . H5' parsed_2mco 1 15 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 16 1 1 . . . . . . . . . 10 . H5'' parsed_2mco 1 16 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 17 1 1 . . . . . . . . . 14 . H2' parsed_2mco 1 17 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 18 1 1 . . . . . . . . . 14 . H2'' parsed_2mco 1 18 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 19 1 1 . . . . . . . . . 11 . H1' parsed_2mco 1 19 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 20 1 1 . . . . . . . . . 10 . H1' parsed_2mco 1 20 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 21 1 1 . . . . . . . . . 10 . H1' parsed_2mco 1 21 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 22 1 1 . . . . . . . . . 22 . H2' parsed_2mco 1 22 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 23 1 1 . . . . . . . . . 22 . H2' parsed_2mco 1 23 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 24 1 1 . . . . . . . . . 12 . H1' parsed_2mco 1 24 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 25 1 1 . . . . . . . . . 12 . H2' parsed_2mco 1 25 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 26 1 1 . . . . . . . . . 2 . H1' parsed_2mco 1 26 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 27 1 1 . . . . . . . . . 9 . H2'' parsed_2mco 1 27 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 28 1 1 . . . . . . . . . 9 . H2' parsed_2mco 1 28 1 2 . . . . . . . . . 23 . H* parsed_2mco 1 29 1 1 . . . . . . . . . 23 . C100 parsed_2mco 1 29 1 2 . . . . . . . . . 23 . C102 parsed_2mco 1 30 1 1 . . . . . . . . . 23 . C106 parsed_2mco 1 30 1 2 . . . . . . . . . 23 . C108 parsed_2mco 1 stop_ loop_ _Dist_constraint_value.Constraint_ID _Dist_constraint_value.Tree_node_ID _Dist_constraint_value.Source_experiment_ID _Dist_constraint_value.Spectral_peak_ID _Dist_constraint_value.Intensity_val _Dist_constraint_value.Intensity_lower_val_err _Dist_constraint_value.Intensity_upper_val_err _Dist_constraint_value.Distance_val _Dist_constraint_value.Distance_lower_bound_val _Dist_constraint_value.Distance_upper_bound_val _Dist_constraint_value.Entry_ID _Dist_constraint_value.Distance_constraint_list_ID 1 1 . . . . . 1.0 1.0 1.0 parsed_2mco 1 2 1 . . . . . 1.0 1.0 1.0 parsed_2mco 1 3 1 . . . . . 2.0 2.0 2.0 parsed_2mco 1 4 1 . . . . . 2.0 2.0 2.0 parsed_2mco 1 5 1 . . . . . 1.0 1.0 2.0 parsed_2mco 1 6 1 . . . . . 1.0 1.0 2.0 parsed_2mco 1 7 1 . . . . . 1.0 1.0 2.0 parsed_2mco 1 8 1 . . . . . 1.0 1.0 2.0 parsed_2mco 1 9 1 . . . . . 7.0 7.0 12.0 parsed_2mco 1 10 1 . . . . . 7.0 7.0 12.0 parsed_2mco 1 11 1 . . . . . 7.0 7.0 12.0 parsed_2mco 1 12 1 . . . . . 7.0 7.0 12.0 parsed_2mco 1 13 1 . . . . . 3.0 1.0 3.0 parsed_2mco 1 14 1 . . . . . 3.0 1.0 3.0 parsed_2mco 1 15 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 16 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 17 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 18 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 19 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 20 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 21 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 22 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 23 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 24 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 25 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 26 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 27 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 28 1 . . . . . 4.0 2.0 5.0 parsed_2mco 1 29 1 . . . . . 1.5 1.5 1.5 parsed_2mco 1 30 1 . . . . . 1.5 1.5 1.5 parsed_2mco 1 stop_ loop_ _Dist_constraint_comment_org.ID _Dist_constraint_comment_org.Comment_text _Dist_constraint_comment_org.Comment_begin_line _Dist_constraint_comment_org.Comment_begin_column _Dist_constraint_comment_org.Comment_end_line _Dist_constraint_comment_org.Comment_end_column _Dist_constraint_comment_org.Entry_ID _Dist_constraint_comment_org.Distance_constraint_list_ID 1 ; NOE restraints between quadruplex and ligand Test to try and get it throught the loop! Complexmd23 - added these 4 extra restraints ; 1 1 7 47 parsed_2mco 1 2 ; Now for the NOEs G10 H5' or with any ligand proton ; 27 1 32 36 parsed_2mco 1 3 "G10 H5'' with any ligand proton" 37 1 37 34 parsed_2mco 1 4 "G14 H2' with any ligand proton" 42 1 42 33 parsed_2mco 1 5 "G14 H2'' with any ligand proton" 47 1 47 34 parsed_2mco 1 6 "T11 H1' with any ligand proton" 52 1 52 33 parsed_2mco 1 7 "G10 H1' with any ligand proton" 57 1 57 33 parsed_2mco 1 8 "G10 H1' with any ligand proton" 62 1 62 33 parsed_2mco 1 9 "G22 H2' with any ligand proton" 67 1 67 33 parsed_2mco 1 10 "G22 H2' with any ligand proton" 72 1 72 33 parsed_2mco 1 11 "T12 H1' with any ligand proton" 77 1 77 33 parsed_2mco 1 12 "T12 H2' with any ligand proton" 82 1 82 33 parsed_2mco 1 13 "G2 H1' with any ligand proton" 87 1 87 32 parsed_2mco 1 14 'G9 H2" with any ligand proton' 91 1 91 32 parsed_2mco 1 15 "G9 H2' with any ligand proton" 95 1 95 32 parsed_2mco 1 16 "added additional restraints:" 99 1 99 30 parsed_2mco 1 stop_ loop_ _Dist_constraint_parse_err.ID _Dist_constraint_parse_err.Content _Dist_constraint_parse_err.Begin_line _Dist_constraint_parse_err.Begin_column _Dist_constraint_parse_err.End_line _Dist_constraint_parse_err.End_column _Dist_constraint_parse_err.Entry_ID _Dist_constraint_parse_err.Distance_constraint_list_ID 1 "restraints plane" 105 1 105 16 parsed_2mco 1 stop_ save_ save_CNS/XPLOR_distance_constraints_4 _Distance_constraint_list.Sf_category distance_constraints _Distance_constraint_list.Entry_ID parsed_2mco _Distance_constraint_list.ID 2 _Distance_constraint_list.Constraint_type "hydrogen bond" _Distance_constraint_list.Constraint_file_ID 1 _Distance_constraint_list.Block_ID 4 _Distance_constraint_list.Details "Generated by Wattos" loop_ _Dist_constraint_tree.Constraint_ID _Dist_constraint_tree.Node_ID _Dist_constraint_tree.Down_node_ID _Dist_constraint_tree.Right_node_ID _Dist_constraint_tree.Logic_operation _Dist_constraint_tree.Entry_ID _Dist_constraint_tree.Distance_constraint_list_ID 1 1 . . . parsed_2mco 2 2 1 . . . parsed_2mco 2 3 1 . . . parsed_2mco 2 4 1 . . . parsed_2mco 2 5 1 . . . parsed_2mco 2 6 1 . . . parsed_2mco 2 7 1 . . . parsed_2mco 2 8 1 . . . parsed_2mco 2 9 1 . . . parsed_2mco 2 10 1 . . . parsed_2mco 2 11 1 . . . parsed_2mco 2 12 1 . . . parsed_2mco 2 13 1 . . . parsed_2mco 2 14 1 . . . parsed_2mco 2 15 1 . . . parsed_2mco 2 16 1 . . . parsed_2mco 2 17 1 . . . parsed_2mco 2 18 1 . . . parsed_2mco 2 19 1 . . . parsed_2mco 2 20 1 . . . parsed_2mco 2 21 1 . . . parsed_2mco 2 22 1 . . . parsed_2mco 2 23 1 . . . parsed_2mco 2 24 1 . . . parsed_2mco 2 stop_ loop_ _Dist_constraint.Tree_node_member_constraint_ID _Dist_constraint.Tree_node_member_node_ID _Dist_constraint.Constraint_tree_node_member_ID _Dist_constraint.Assembly_atom_ID _Dist_constraint.Entity_assembly_ID _Dist_constraint.Entity_ID _Dist_constraint.Comp_index_ID _Dist_constraint.Seq_ID _Dist_constraint.Comp_ID _Dist_constraint.Atom_ID _Dist_constraint.Resonance_ID _Dist_constraint.Auth_asym_ID _Dist_constraint.Auth_seq_ID _Dist_constraint.Auth_comp_ID _Dist_constraint.Auth_atom_ID _Dist_constraint.Entry_ID _Dist_constraint.Distance_constraint_list_ID 1 1 1 . . . . . . . . . 22 . H21 parsed_2mco 2 1 1 2 . . . . . . . . . 14 . N7 parsed_2mco 2 2 1 1 . . . . . . . . . 22 . H1 parsed_2mco 2 2 1 2 . . . . . . . . . 14 . O6 parsed_2mco 2 3 1 1 . . . . . . . . . 14 . H21 parsed_2mco 2 3 1 2 . . . . . . . . . 2 . N7 parsed_2mco 2 4 1 1 . . . . . . . . . 14 . H1 parsed_2mco 2 4 1 2 . . . . . . . . . 2 . O6 parsed_2mco 2 5 1 1 . . . . . . . . . 2 . H21 parsed_2mco 2 5 1 2 . . . . . . . . . 10 . N7 parsed_2mco 2 6 1 1 . . . . . . . . . 2 . H1 parsed_2mco 2 6 1 2 . . . . . . . . . 10 . O6 parsed_2mco 2 7 1 1 . . . . . . . . . 10 . H21 parsed_2mco 2 7 1 2 . . . . . . . . . 22 . N7 parsed_2mco 2 8 1 1 . . . . . . . . . 10 . H1 parsed_2mco 2 8 1 2 . . . . . . . . . 22 . O6 parsed_2mco 2 9 1 1 . . . . . . . . . 15 . H21 parsed_2mco 2 9 1 2 . . . . . . . . . 21 . N7 parsed_2mco 2 10 1 1 . . . . . . . . . 15 . H1 parsed_2mco 2 10 1 2 . . . . . . . . . 21 . O6 parsed_2mco 2 11 1 1 . . . . . . . . . 21 . H21 parsed_2mco 2 11 1 2 . . . . . . . . . 9 . N7 parsed_2mco 2 12 1 1 . . . . . . . . . 21 . H1 parsed_2mco 2 12 1 2 . . . . . . . . . 9 . O6 parsed_2mco 2 13 1 1 . . . . . . . . . 9 . H21 parsed_2mco 2 13 1 2 . . . . . . . . . 3 . N7 parsed_2mco 2 14 1 1 . . . . . . . . . 9 . H1 parsed_2mco 2 14 1 2 . . . . . . . . . 3 . O6 parsed_2mco 2 15 1 1 . . . . . . . . . 3 . H21 parsed_2mco 2 15 1 2 . . . . . . . . . 15 . N7 parsed_2mco 2 16 1 1 . . . . . . . . . 3 . H1 parsed_2mco 2 16 1 2 . . . . . . . . . 15 . O6 parsed_2mco 2 17 1 1 . . . . . . . . . 20 . H21 parsed_2mco 2 17 1 2 . . . . . . . . . 16 . N7 parsed_2mco 2 18 1 1 . . . . . . . . . 20 . H1 parsed_2mco 2 18 1 2 . . . . . . . . . 16 . O6 parsed_2mco 2 19 1 1 . . . . . . . . . 16 . H21 parsed_2mco 2 19 1 2 . . . . . . . . . 4 . N7 parsed_2mco 2 20 1 1 . . . . . . . . . 16 . H1 parsed_2mco 2 20 1 2 . . . . . . . . . 4 . O6 parsed_2mco 2 21 1 1 . . . . . . . . . 4 . H21 parsed_2mco 2 21 1 2 . . . . . . . . . 8 . N7 parsed_2mco 2 22 1 1 . . . . . . . . . 4 . H1 parsed_2mco 2 22 1 2 . . . . . . . . . 8 . O6 parsed_2mco 2 23 1 1 . . . . . . . . . 8 . H21 parsed_2mco 2 23 1 2 . . . . . . . . . 20 . N7 parsed_2mco 2 24 1 1 . . . . . . . . . 8 . H1 parsed_2mco 2 24 1 2 . . . . . . . . . 20 . O6 parsed_2mco 2 stop_ loop_ _Dist_constraint_value.Constraint_ID _Dist_constraint_value.Tree_node_ID _Dist_constraint_value.Source_experiment_ID _Dist_constraint_value.Spectral_peak_ID _Dist_constraint_value.Intensity_val _Dist_constraint_value.Intensity_lower_val_err _Dist_constraint_value.Intensity_upper_val_err _Dist_constraint_value.Distance_val _Dist_constraint_value.Distance_lower_bound_val _Dist_constraint_value.Distance_upper_bound_val _Dist_constraint_value.Entry_ID _Dist_constraint_value.Distance_constraint_list_ID 1 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 2 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 3 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 4 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 5 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 6 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 7 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 8 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 9 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 10 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 11 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 12 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 13 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 14 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 15 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 16 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 17 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 18 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 19 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 20 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 21 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 22 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 23 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 24 1 . . . . . 1.9 1.8 2.0 parsed_2mco 2 stop_ loop_ _Dist_constraint_comment_org.ID _Dist_constraint_comment_org.Comment_text _Dist_constraint_comment_org.Comment_begin_line _Dist_constraint_comment_org.Comment_begin_column _Dist_constraint_comment_org.Comment_end_line _Dist_constraint_comment_org.Comment_end_column _Dist_constraint_comment_org.Entry_ID _Dist_constraint_comment_org.Distance_constraint_list_ID 1 ; KEEPING H-BOND DISTANCES BETWEEN in the tetrads FOR TETRAD 2 10 22 14 ; 1 1 6 24 parsed_2mco 2 2 "FOR TETRAD 3 9 21 15" 17 1 17 23 parsed_2mco 2 3 "FOR TETRAD 4 8 20 16" 28 1 28 23 parsed_2mco 2 stop_ save_ save_CNS/XPLOR_dihedral_5 _Torsion_angle_constraint_list.Sf_category torsion_angle_constraints _Torsion_angle_constraint_list.Entry_ID parsed_2mco _Torsion_angle_constraint_list.ID 1 _Torsion_angle_constraint_list.Constraint_file_ID 1 _Torsion_angle_constraint_list.Block_ID 5 _Torsion_angle_constraint_list.Details "Generated by Wattos" loop_ _Torsion_angle_constraint.ID _Torsion_angle_constraint.Torsion_angle_name _Torsion_angle_constraint.Assembly_atom_ID_1 _Torsion_angle_constraint.Entity_assembly_ID_1 _Torsion_angle_constraint.Entity_ID_1 _Torsion_angle_constraint.Comp_index_ID_1 _Torsion_angle_constraint.Seq_ID_1 _Torsion_angle_constraint.Comp_ID_1 _Torsion_angle_constraint.Atom_ID_1 _Torsion_angle_constraint.Resonance_ID_1 _Torsion_angle_constraint.Assembly_atom_ID_2 _Torsion_angle_constraint.Entity_assembly_ID_2 _Torsion_angle_constraint.Entity_ID_2 _Torsion_angle_constraint.Comp_index_ID_2 _Torsion_angle_constraint.Seq_ID_2 _Torsion_angle_constraint.Comp_ID_2 _Torsion_angle_constraint.Atom_ID_2 _Torsion_angle_constraint.Resonance_ID_2 _Torsion_angle_constraint.Assembly_atom_ID_3 _Torsion_angle_constraint.Entity_assembly_ID_3 _Torsion_angle_constraint.Entity_ID_3 _Torsion_angle_constraint.Comp_index_ID_3 _Torsion_angle_constraint.Seq_ID_3 _Torsion_angle_constraint.Comp_ID_3 _Torsion_angle_constraint.Atom_ID_3 _Torsion_angle_constraint.Resonance_ID_3 _Torsion_angle_constraint.Assembly_atom_ID_4 _Torsion_angle_constraint.Entity_assembly_ID_4 _Torsion_angle_constraint.Entity_ID_4 _Torsion_angle_constraint.Comp_index_ID_4 _Torsion_angle_constraint.Seq_ID_4 _Torsion_angle_constraint.Comp_ID_4 _Torsion_angle_constraint.Atom_ID_4 _Torsion_angle_constraint.Resonance_ID_4 _Torsion_angle_constraint.Angle_lower_bound_val _Torsion_angle_constraint.Angle_upper_bound_val _Torsion_angle_constraint.Source_experiment_ID _Torsion_angle_constraint.Auth_asym_ID_1 _Torsion_angle_constraint.Auth_seq_ID_1 _Torsion_angle_constraint.Auth_comp_ID_1 _Torsion_angle_constraint.Auth_atom_ID_1 _Torsion_angle_constraint.Auth_asym_ID_2 _Torsion_angle_constraint.Auth_seq_ID_2 _Torsion_angle_constraint.Auth_comp_ID_2 _Torsion_angle_constraint.Auth_atom_ID_2 _Torsion_angle_constraint.Auth_asym_ID_3 _Torsion_angle_constraint.Auth_seq_ID_3 _Torsion_angle_constraint.Auth_comp_ID_3 _Torsion_angle_constraint.Auth_atom_ID_3 _Torsion_angle_constraint.Auth_asym_ID_4 _Torsion_angle_constraint.Auth_seq_ID_4 _Torsion_angle_constraint.Auth_comp_ID_4 _Torsion_angle_constraint.Auth_atom_ID_4 _Torsion_angle_constraint.Entry_ID _Torsion_angle_constraint.Torsion_angle_constraint_list_ID 1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C69 . 23 . N15 . 23 . Ru3 . 23 . N21 parsed_2mco 1 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C65 . 23 . N15 . 23 . Ru3 . 23 . N21 parsed_2mco 1 3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . N15 . 23 . Ru3 . 23 . N21 . 23 . C87 parsed_2mco 1 4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . N15 . 23 . Ru3 . 23 . N21 . 23 . C91 parsed_2mco 1 5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C71 . 23 . N17 . 23 . Ru3 . 23 . N21 parsed_2mco 1 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C75 . 23 . N17 . 23 . Ru3 . 23 . N21 parsed_2mco 1 7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N17 . 23 . Ru3 . 23 . N21 . 23 . C87 parsed_2mco 1 8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N17 . 23 . Ru3 . 23 . N21 . 23 . C91 parsed_2mco 1 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C69 . 23 . N15 . 23 . Ru3 . 23 . N20 parsed_2mco 1 10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C65 . 23 . N15 . 23 . Ru3 . 23 . N20 parsed_2mco 1 11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N15 . 23 . Ru3 . 23 . N20 . 23 . C82 parsed_2mco 1 12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N15 . 23 . Ru3 . 23 . N20 . 23 . C86 parsed_2mco 1 13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . C71 . 23 . N17 . 23 . Ru3 . 23 . N20 parsed_2mco 1 14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . C75 . 23 . N17 . 23 . Ru3 . 23 . N20 parsed_2mco 1 15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . N17 . 23 . Ru3 . 23 . N20 . 23 . C82 parsed_2mco 1 16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . N17 . 23 . Ru3 . 23 . N20 . 23 . C86 parsed_2mco 1 17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . N22 . 23 . Ru3 . 23 . N19 . 23 . C77 parsed_2mco 1 18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . N22 . 23 . Ru3 . 23 . N19 . 23 . C81 parsed_2mco 1 19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C92 . 23 . N22 . 23 . Ru3 . 23 . N19 parsed_2mco 1 20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C96 . 23 . N22 . 23 . Ru3 . 23 . N19 parsed_2mco 1 21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C103 . 23 . N24 . 23 . Ru4 . 23 . N28 parsed_2mco 1 22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C107 . 23 . N24 . 23 . Ru4 . 23 . N28 parsed_2mco 1 23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . N24 . 23 . Ru4 . 23 . N28 . 23 . C124 parsed_2mco 1 24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . N24 . 23 . Ru4 . 23 . N28 . 23 . C128 parsed_2mco 1 25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C97 . 23 . N23 . 23 . Ru4 . 23 . N28 parsed_2mco 1 26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C101 . 23 . N23 . 23 . Ru4 . 23 . N28 parsed_2mco 1 27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N23 . 23 . Ru4 . 23 . N28 . 23 . C124 parsed_2mco 1 28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N23 . 23 . Ru4 . 23 . N28 . 23 . C128 parsed_2mco 1 29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65.0 95.0 . . 23 . C103 . 23 . N24 . 23 . Ru4 . 23 . N26 parsed_2mco 1 30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115.0 -85.0 . . 23 . C107 . 23 . N24 . 23 . Ru4 . 23 . N26 parsed_2mco 1 31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N24 . 23 . Ru4 . 23 . N26 . 23 . C114 parsed_2mco 1 32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N24 . 23 . Ru4 . 23 . N26 . 23 . C118 parsed_2mco 1 33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C97 . 23 . N23 . 23 . Ru4 . 23 . N26 parsed_2mco 1 34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C101 . 23 . N23 . 23 . Ru4 . 23 . N26 parsed_2mco 1 35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . N23 . 23 . Ru4 . 23 . N26 . 23 . C114 parsed_2mco 1 36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . N23 . 23 . Ru4 . 23 . N26 . 23 . C118 parsed_2mco 1 37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . N25 . 23 . Ru4 . 23 . N27 . 23 . C119 parsed_2mco 1 38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . N25 . 23 . Ru4 . 23 . N27 . 23 . C123 parsed_2mco 1 39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C109 . 23 . N25 . 23 . Ru4 . 23 . N27 parsed_2mco 1 40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C113 . 23 . N25 . 23 . Ru4 . 23 . N27 parsed_2mco 1 stop_ loop_ _TA_constraint_comment_org.ID _TA_constraint_comment_org.Comment_text _TA_constraint_comment_org.Comment_begin_line _TA_constraint_comment_org.Comment_begin_column _TA_constraint_comment_org.Comment_end_line _TA_constraint_comment_org.Comment_end_column _TA_constraint_comment_org.Entry_ID _TA_constraint_comment_org.Torsion_angle_constraint_list_ID 1 "all angles are -1*values in DD ligand" 1 28 1 66 parsed_2mco 1 2 "start of ligand dihedrals" 3 76 3 102 parsed_2mco 1 3 "end of left side, ring dihedrals" 33 76 33 110 parsed_2mco 1 4 "left side, dipy rings" 35 75 35 98 parsed_2mco 1 5 "now the same again for the right side" 43 75 43 114 parsed_2mco 1 6 "end of right side, ring dihedrals" 73 75 73 110 parsed_2mco 1 7 "right side, dipy rings" 75 76 75 100 parsed_2mco 1 stop_ loop_ _TA_constraint_parse_err.ID _TA_constraint_parse_err.Content _TA_constraint_parse_err.Begin_line _TA_constraint_parse_err.Begin_column _TA_constraint_parse_err.End_line _TA_constraint_parse_err.End_column _TA_constraint_parse_err.Entry_ID _TA_constraint_parse_err.Torsion_angle_constraint_list_ID 1 "restraints dihedral reset" 1 1 1 25 parsed_2mco 1 2 end 82 1 82 3 parsed_2mco 1 stop_ save_
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