NMR Restraints Grid
| |
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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