NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
567625 |
2mco   |
19448 | cing | 2-parsed | STAR | distance | NOE | simple | 30 |
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 0 parsed_2mco 1
1 2mco.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 0 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_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_
Contact the webmaster for help, if required. Saturday, April 27, 2024 10:38:21 PM GMT (wattos1)