NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype |
|
|
35910 |
1mk6   |
cing | 2-parsed | STAR | entry | full |
data_1mk6_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1mk6
_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_1mk6 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1mk6
_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 1mk6 "Master copy" parsed_1mk6
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1mk6
_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 1mk6.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . unknown 3 distance NOE simple 0 parsed_1mk6 1
1 1mk6.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . unknown 5 distance NOE simple 0 parsed_1mk6 1
1 1mk6.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . unknown 7 distance NOE simple 0 parsed_1mk6 1
1 1mk6.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . unknown 9 distance NOE simple 0 parsed_1mk6 1
1 1mk6.mr . . n/a 10 comment "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . unknown 11 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . n/a 12 comment "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . unknown 13 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . n/a 14 comment "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . unknown 15 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . n/a 16 comment "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . unknown 17 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . n/a 18 comment "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . unknown 19 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . n/a 20 comment "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . unknown 21 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1mk6 1
1 1mk6.mr . . "MR format" 22 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1mk6 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_1mk6
_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 28-AUG-02 1MK6
*TITLE SOLUTION STRUCTURE OF THE 8,9-DIHYDRO-8-(N7-GUANYL)-9-
*TITLE 2 HYDROXY-AFLATOXIN B1 ADDUCT MISPAIRED WITH DEOXYADENOSINE
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: 5'-D(*AP*CP*AP*TP*CP*(X)P*AP*TP*CP*T)-3';
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES;
*COMPND 5 MOL_ID: 2;
*COMPND 6 MOLECULE: 5'-D(*AP*GP*AP*TP*AP*GP*AP*TP*GP*T)-3';
*COMPND 7 CHAIN: B;
*COMPND 8 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 MOL_ID: 2;
*SOURCE 4 SYNTHETIC: YES
*KEYWDS AFLATOXIN B1- GUANINE ADDUCT OPPOSITE AN ADENINE, MIMICKING
*KEYWDS 2 GA TRANSITION
*EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE
*AUTHOR I GIRI, D.S.JOHNSTON, M.P.STONE
*REVDAT 1 16-OCT-02 1MK6 0
;
save_
save_MR_file_comment_2
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1mk6
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 2
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
NMR derived and Empirical restraints used for MD calculations using Amber
Best quality distance restraints
Base Assign Atom Base Assign Atom dist1 dist2
;
save_
save_MR_file_comment_4
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1mk6
_Org_constr_file_comment.ID 3
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 4
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
Medium quality distance restraints
Base Assign Atom Base Assign Atom dist1 dist2
;
save_
save_MR_file_comment_6
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1mk6
_Org_constr_file_comment.ID 4
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 6
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
Poor distance restraints
Base Assign Atom Base Assign Atom dist1 dist2
;
save_
save_MR_file_comment_8
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1mk6
_Org_constr_file_comment.ID 5
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 8
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
Empirical Base pair restraints
Base Assign Atom Base Assign Atom dist1 dist2
;
save_
save_MR_file_comment_10
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1mk6
_Org_constr_file_comment.ID 6
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 10
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
Sugar Pucker restraints (pseudo rotation angles) derived from DQF-COSY
Base Assign Angle lower upper
;
save_
save_MR_file_comment_12
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1mk6
_Org_constr_file_comment.ID 7
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 12
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
Empirical Torsion angle restraints
Base Assign Angle lower upper
;
save_
save_MR_file_comment_14
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1mk6
_Org_constr_file_comment.ID 8
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 14
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment "Base Assign Angle lower upper"
save_
save_MR_file_comment_16
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1mk6
_Org_constr_file_comment.ID 9
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 16
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment "Base Assign Angle lower upper"
save_
save_MR_file_comment_18
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1mk6
_Org_constr_file_comment.ID 10
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 18
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment "Base Assign Angle lower upper"
save_
save_MR_file_comment_20
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1mk6
_Org_constr_file_comment.ID 11
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 20
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment "Base Assign Angle lower upper"
save_
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