NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | item_count |
|
|
38038 |
1qq3   |
cing | 2-parsed | STAR | entry | full | 23 |
data_1qq3_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1qq3
_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_1qq3 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1qq3
_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 1qq3 "Master copy" parsed_1qq3
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1qq3
_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 1qq3.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1qq3 1
1 1qq3.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1qq3 1
1 1qq3.mr . . unknown 3 distance NOE simple 0 parsed_1qq3 1
1 1qq3.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1qq3 1
1 1qq3.mr . . DYANA/DIANA 5 distance NOE simple 23 parsed_1qq3 1
1 1qq3.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1qq3 1
1 1qq3.mr . . unknown 7 "stereospecific assignment" "Not applicable" "Not applicable" 0 parsed_1qq3 1
1 1qq3.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1qq3 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_1qq3
_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 ELECTRON TRANSPORT 10-JUN-99 1QQ3
*TITLE THE SOLUTION STRUCTURE OF THE HEME BINDING VARIANT ARG98CYS
*TITLE 2 OF OXIDIZED ESCHERICHIA COLI CYTOCHROME B562
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: CYTOCHROME B562;
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES;
*COMPND 5 MUTATION: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
*SOURCE 3 ORGANISM_COMMON: BACTERIA;
*SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 5 EXPRESSION_SYSTEM_COMMON: BACTERIA;
*SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
*SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PCEB562
*KEYWDS FOUR HELIX BUNDLE, HEMOPROTEIN, ELECTRON TRANSPORT
*EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE
*AUTHOR F.ARNESANO, L.BANCI, I.BERTINI, S.CIOFI-BAFFONI, P.D.BARKER,
*AUTHOR 2 T.WOODYEAR
*REVDAT 1 24-MAY-00 1QQ3 0
;
save_
save_MR_file_comment_2
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1qq3
_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
;
Experimental NOE intensity
An asterisk indicates the intensity of peaks corresponding to two or
more protons with degenerate chemical shifts, which are divided by the
number of degenerate protons. Upper distance limits (?) are also given.
The heme group is called LHEM 137.
;
save_
save_MR_file_comment_4
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1qq3
_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
;
1D NOE constraints
;
save_
save_DYANA/DIANA_distance_constraints_5
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1qq3
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 5
_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_1qq3 1
2 1 . . . parsed_1qq3 1
3 1 . . . parsed_1qq3 1
4 1 . . . parsed_1qq3 1
5 1 . . . parsed_1qq3 1
6 1 . . . parsed_1qq3 1
7 1 . . . parsed_1qq3 1
8 1 . . . parsed_1qq3 1
9 1 . . . parsed_1qq3 1
10 1 . . . parsed_1qq3 1
11 1 . . . parsed_1qq3 1
12 1 . . . parsed_1qq3 1
13 1 . . . parsed_1qq3 1
14 1 . . . parsed_1qq3 1
15 1 . . . parsed_1qq3 1
16 1 . . . parsed_1qq3 1
17 1 . . . parsed_1qq3 1
18 1 . . . parsed_1qq3 1
19 1 . . . parsed_1qq3 1
20 1 . . . parsed_1qq3 1
21 1 . . . parsed_1qq3 1
22 1 . . . parsed_1qq3 1
23 1 . . . parsed_1qq3 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 . . . . . . . . . 7 MET QE parsed_1qq3 1
1 1 2 . . . . . . . . . 7 MET HN parsed_1qq3 1
2 1 1 . . . . . . . . . 7 MET QE parsed_1qq3 1
2 1 2 . . . . . . . . . 137 LHEM QM5 parsed_1qq3 1
3 1 1 . . . . . . . . . 7 MET QE parsed_1qq3 1
3 1 2 . . . . . . . . . 3 LEU QD1 parsed_1qq3 1
4 1 1 . . . . . . . . . 7 MET QE parsed_1qq3 1
4 1 2 . . . . . . . . . 40 ALA QB parsed_1qq3 1
5 1 1 . . . . . . . . . 7 MET QE parsed_1qq3 1
5 1 2 . . . . . . . . . 65 PHE CG parsed_1qq3 1
6 1 1 . . . . . . . . . 7 MET HG2 parsed_1qq3 1
6 1 2 . . . . . . . . . 137 LHEM HBP64 parsed_1qq3 1
7 1 1 . . . . . . . . . 7 MET HG2 parsed_1qq3 1
7 1 2 . . . . . . . . . 137 LHEM HBP73 parsed_1qq3 1
8 1 1 . . . . . . . . . 7 MET HG2 parsed_1qq3 1
8 1 2 . . . . . . . . . 137 LHEM HBP74 parsed_1qq3 1
9 1 1 . . . . . . . . . 7 MET HG2 parsed_1qq3 1
9 1 2 . . . . . . . . . 7 MET HN parsed_1qq3 1
10 1 1 . . . . . . . . . 7 MET HG2 parsed_1qq3 1
10 1 2 . . . . . . . . . 3 LEU QD1 parsed_1qq3 1
11 1 1 . . . . . . . . . 7 MET HG2 parsed_1qq3 1
11 1 2 . . . . . . . . . 40 ALA QB parsed_1qq3 1
12 1 1 . . . . . . . . . 7 MET HG2 parsed_1qq3 1
12 1 2 . . . . . . . . . 7 MET QB parsed_1qq3 1
13 1 1 . . . . . . . . . 7 MET HG2 parsed_1qq3 1
13 1 2 . . . . . . . . . 6 ASN HN parsed_1qq3 1
14 1 1 . . . . . . . . . 7 MET HG2 parsed_1qq3 1
14 1 2 . . . . . . . . . 8 GLU- HN parsed_1qq3 1
15 1 1 . . . . . . . . . 102 HIS HE1 parsed_1qq3 1
15 1 2 . . . . . . . . . 102 HIS HD1 parsed_1qq3 1
16 1 1 . . . . . . . . . 102 HIS HE1 parsed_1qq3 1
16 1 2 . . . . . . . . . 137 LHEM QM1 parsed_1qq3 1
17 1 1 . . . . . . . . . 102 HIS HE1 parsed_1qq3 1
17 1 2 . . . . . . . . . 137 LHEM QM8 parsed_1qq3 1
18 1 1 . . . . . . . . . 102 HIS HE1 parsed_1qq3 1
18 1 2 . . . . . . . . . 137 LHEM HDM parsed_1qq3 1
19 1 1 . . . . . . . . . 102 HIS HE1 parsed_1qq3 1
19 1 2 . . . . . . . . . 99 ASN HA parsed_1qq3 1
20 1 1 . . . . . . . . . 102 HIS HE1 parsed_1qq3 1
20 1 2 . . . . . . . . . 106 ARG+ QG parsed_1qq3 1
21 1 1 . . . . . . . . . 102 HIS HD1 parsed_1qq3 1
21 1 2 . . . . . . . . . 102 HIS HB2 parsed_1qq3 1
22 1 1 . . . . . . . . . 102 HIS HD1 parsed_1qq3 1
22 1 2 . . . . . . . . . 102 HIS HB3 parsed_1qq3 1
23 1 1 . . . . . . . . . 102 HIS HD1 parsed_1qq3 1
23 1 2 . . . . . . . . . 99 ASN HA parsed_1qq3 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 . . . . . . . 5.00 parsed_1qq3 1
2 1 . . . . . . . 5.00 parsed_1qq3 1
3 1 . . . . . . . 5.00 parsed_1qq3 1
4 1 . . . . . . . 5.00 parsed_1qq3 1
5 1 . . . . . . . 5.00 parsed_1qq3 1
6 1 . . . . . . . 5.00 parsed_1qq3 1
7 1 . . . . . . . 5.00 parsed_1qq3 1
8 1 . . . . . . . 5.00 parsed_1qq3 1
9 1 . . . . . . . 5.00 parsed_1qq3 1
10 1 . . . . . . . 5.00 parsed_1qq3 1
11 1 . . . . . . . 5.00 parsed_1qq3 1
12 1 . . . . . . . 3.00 parsed_1qq3 1
13 1 . . . . . . . 5.00 parsed_1qq3 1
14 1 . . . . . . . 5.00 parsed_1qq3 1
15 1 . . . . . . . 3.00 parsed_1qq3 1
16 1 . . . . . . . 6.00 parsed_1qq3 1
17 1 . . . . . . . 6.00 parsed_1qq3 1
18 1 . . . . . . . 5.00 parsed_1qq3 1
19 1 . . . . . . . 6.00 parsed_1qq3 1
20 1 . . . . . . . 5.00 parsed_1qq3 1
21 1 . . . . . . . 3.00 parsed_1qq3 1
22 1 . . . . . . . 4.00 parsed_1qq3 1
23 1 . . . . . . . 5.00 parsed_1qq3 1
stop_
save_
save_MR_file_comment_6
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1qq3
_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
;
Stereospecific assignment for diastereotopic pairs
;
save_
Contact the webmaster for help, if required. Friday, July 5, 2024 9:07:09 AM GMT (wattos1)