NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
615292 |
5tlq   |
30189 | cing | 2-parsed | STAR | entry | full | 23 |
data_5tlq_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5tlq
_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_5tlq 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5tlq
_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 5tlq "Master copy" parsed_5tlq
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5tlq
_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 5tlq.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5tlq 1
1 5tlq.mr . . XPLOR/CNS 2 distance NOE ambi 23 parsed_5tlq 1
1 5tlq.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5tlq 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_5tlq
_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 OXIDOREDUCTASE 11-OCT-16 5TLQ
*TITLE MODEL STRUCTURE OF THE OXIDIZED PADSBA1 AND 3-[(2-METHYLBENZYL)
*TITLE 2 SULFANYL]-4H-1,2,4-TRIAZOL-4-AMINE COMPLEX
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN DSBA;
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA;
*SOURCE 3 ORGANISM_TAXID: 208964;
*SOURCE 4 STRAIN: ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228
*SOURCE 5 / 1C / PRS 101 / PAO1;
*SOURCE 6 GENE: DSBA, PA5489;
*SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI K-12;
*SOURCE 8 EXPRESSION_SYSTEM_TAXID: 83333;
*SOURCE 9 EXPRESSION_SYSTEM_CELL_LINE: BL21(DE3)-GOLD;
*SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
*SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET28A
*KEYWDS OXIDISED PADSBA1, OXIDOREDUCTASE, 3-((2-METHYLBENZYL)THIO)-4H-1, 2,
*KEYWDS 2 4-TRIAZOL-4-AMINE, HADDOCK DOCKING
*EXPDTA SOLUTION NMR
*NUMMDL 10
*AUTHOR B.MOHANTY,K.A.RIMMER,R.M.MCMAHON,S.J.HEADEY,M.VAZIRANI,S.R.SHOULDICE,
*AUTHOR 2 M.COINCON,S.TAY,C.J.MORTON,J.S.SIMPSON,J.L.MARTIN,M.S.SCANLON
*REVDAT 1 12-APR-17 2MBU 0
;
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5tlq
_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_5tlq 1
2 1 . . . parsed_5tlq 1
3 1 . . . parsed_5tlq 1
4 1 . . . parsed_5tlq 1
5 1 . . . parsed_5tlq 1
6 1 . . . parsed_5tlq 1
7 1 . . . parsed_5tlq 1
8 1 . . . parsed_5tlq 1
9 1 . . . parsed_5tlq 1
10 1 . . . parsed_5tlq 1
11 1 . . . parsed_5tlq 1
12 1 . . . parsed_5tlq 1
13 1 . . . parsed_5tlq 1
14 1 . . . parsed_5tlq 1
15 1 . . . parsed_5tlq 1
16 1 . . . parsed_5tlq 1
17 1 . . . parsed_5tlq 1
18 1 . . . parsed_5tlq 1
19 1 . . . parsed_5tlq 1
20 1 . . . parsed_5tlq 1
21 1 . . . parsed_5tlq 1
22 1 . . . parsed_5tlq 1
23 1 . . . parsed_5tlq 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 . . . . . . . . A 61 . HG11 parsed_5tlq 1
1 1 1 . . . . . . . . A 61 . HG12 parsed_5tlq 1
1 1 1 . . . . . . . . A 61 . HG13 parsed_5tlq 1
1 1 2 . . . . . . . . B 1 . HAA parsed_5tlq 1
1 1 2 . . . . . . . . B 1 . HAB parsed_5tlq 1
1 1 2 . . . . . . . . B 1 . HAC parsed_5tlq 1
2 1 1 . . . . . . . . A 61 . HG11 parsed_5tlq 1
2 1 1 . . . . . . . . A 61 . HG12 parsed_5tlq 1
2 1 1 . . . . . . . . A 61 . HG13 parsed_5tlq 1
2 1 2 . . . . . . . . B 1 . HAH parsed_5tlq 1
2 1 2 . . . . . . . . B 1 . HAI parsed_5tlq 1
3 1 1 . . . . . . . . A 61 . HG11 parsed_5tlq 1
3 1 1 . . . . . . . . A 61 . HG12 parsed_5tlq 1
3 1 1 . . . . . . . . A 61 . HG13 parsed_5tlq 1
3 1 2 . . . . . . . . B 1 . HAG parsed_5tlq 1
4 1 1 . . . . . . . . A 61 . HG21 parsed_5tlq 1
4 1 1 . . . . . . . . A 61 . HG22 parsed_5tlq 1
4 1 1 . . . . . . . . A 61 . HG23 parsed_5tlq 1
4 1 2 . . . . . . . . B 1 . HAA parsed_5tlq 1
4 1 2 . . . . . . . . B 1 . HAB parsed_5tlq 1
4 1 2 . . . . . . . . B 1 . HAC parsed_5tlq 1
5 1 1 . . . . . . . . A 61 . HG21 parsed_5tlq 1
5 1 1 . . . . . . . . A 61 . HG22 parsed_5tlq 1
5 1 1 . . . . . . . . A 61 . HG23 parsed_5tlq 1
5 1 2 . . . . . . . . B 1 . HAH parsed_5tlq 1
5 1 2 . . . . . . . . B 1 . HAI parsed_5tlq 1
6 1 1 . . . . . . . . A 61 . HG21 parsed_5tlq 1
6 1 1 . . . . . . . . A 61 . HG22 parsed_5tlq 1
6 1 1 . . . . . . . . A 61 . HG23 parsed_5tlq 1
6 1 2 . . . . . . . . B 1 . HAG parsed_5tlq 1
7 1 1 . . . . . . . . A 63 . HD11 parsed_5tlq 1
7 1 1 . . . . . . . . A 63 . HD12 parsed_5tlq 1
7 1 1 . . . . . . . . A 63 . HD13 parsed_5tlq 1
7 1 2 . . . . . . . . B 1 . HAA parsed_5tlq 1
7 1 2 . . . . . . . . B 1 . HAB parsed_5tlq 1
7 1 2 . . . . . . . . B 1 . HAC parsed_5tlq 1
8 1 1 . . . . . . . . A 63 . HD11 parsed_5tlq 1
8 1 1 . . . . . . . . A 63 . HD12 parsed_5tlq 1
8 1 1 . . . . . . . . A 63 . HD13 parsed_5tlq 1
8 1 2 . . . . . . . . B 1 . HAH parsed_5tlq 1
8 1 2 . . . . . . . . B 1 . HAI parsed_5tlq 1
9 1 1 . . . . . . . . A 63 . HD11 parsed_5tlq 1
9 1 1 . . . . . . . . A 63 . HD12 parsed_5tlq 1
9 1 1 . . . . . . . . A 63 . HD13 parsed_5tlq 1
9 1 2 . . . . . . . . B 1 . HAD parsed_5tlq 1
9 1 2 . . . . . . . . B 1 . HAE parsed_5tlq 1
9 1 2 . . . . . . . . B 1 . HAF parsed_5tlq 1
10 1 1 . . . . . . . . A 63 . HD21 parsed_5tlq 1
10 1 1 . . . . . . . . A 63 . HD22 parsed_5tlq 1
10 1 1 . . . . . . . . A 63 . HD23 parsed_5tlq 1
10 1 2 . . . . . . . . B 1 . HAA parsed_5tlq 1
10 1 2 . . . . . . . . B 1 . HAB parsed_5tlq 1
10 1 2 . . . . . . . . B 1 . HAC parsed_5tlq 1
11 1 1 . . . . . . . . A 63 . HD21 parsed_5tlq 1
11 1 1 . . . . . . . . A 63 . HD22 parsed_5tlq 1
11 1 1 . . . . . . . . A 63 . HD23 parsed_5tlq 1
11 1 2 . . . . . . . . B 1 . HAH parsed_5tlq 1
11 1 2 . . . . . . . . B 1 . HAI parsed_5tlq 1
12 1 1 . . . . . . . . A 63 . HD21 parsed_5tlq 1
12 1 1 . . . . . . . . A 63 . HD22 parsed_5tlq 1
12 1 1 . . . . . . . . A 63 . HD23 parsed_5tlq 1
12 1 2 . . . . . . . . B 1 . HAD parsed_5tlq 1
12 1 2 . . . . . . . . B 1 . HAE parsed_5tlq 1
12 1 2 . . . . . . . . B 1 . HAF parsed_5tlq 1
13 1 1 . . . . . . . . A 79 . HD11 parsed_5tlq 1
13 1 1 . . . . . . . . A 79 . HD12 parsed_5tlq 1
13 1 1 . . . . . . . . A 79 . HD13 parsed_5tlq 1
13 1 2 . . . . . . . . B 1 . HAA parsed_5tlq 1
13 1 2 . . . . . . . . B 1 . HAB parsed_5tlq 1
13 1 2 . . . . . . . . B 1 . HAC parsed_5tlq 1
14 1 1 . . . . . . . . A 79 . HD11 parsed_5tlq 1
14 1 1 . . . . . . . . A 79 . HD12 parsed_5tlq 1
14 1 1 . . . . . . . . A 79 . HD13 parsed_5tlq 1
14 1 2 . . . . . . . . B 1 . HAD parsed_5tlq 1
14 1 2 . . . . . . . . B 1 . HAE parsed_5tlq 1
14 1 2 . . . . . . . . B 1 . HAF parsed_5tlq 1
15 1 1 . . . . . . . . A 79 . HD21 parsed_5tlq 1
15 1 1 . . . . . . . . A 79 . HD22 parsed_5tlq 1
15 1 1 . . . . . . . . A 79 . HD23 parsed_5tlq 1
15 1 2 . . . . . . . . B 1 . HAA parsed_5tlq 1
15 1 2 . . . . . . . . B 1 . HAB parsed_5tlq 1
15 1 2 . . . . . . . . B 1 . HAC parsed_5tlq 1
16 1 1 . . . . . . . . A 79 . HD21 parsed_5tlq 1
16 1 1 . . . . . . . . A 79 . HD22 parsed_5tlq 1
16 1 1 . . . . . . . . A 79 . HD23 parsed_5tlq 1
16 1 2 . . . . . . . . B 1 . HAD parsed_5tlq 1
16 1 2 . . . . . . . . B 1 . HAE parsed_5tlq 1
16 1 2 . . . . . . . . B 1 . HAF parsed_5tlq 1
17 1 1 . . . . . . . . A 141 . HB1 parsed_5tlq 1
17 1 1 . . . . . . . . A 141 . HB2 parsed_5tlq 1
17 1 1 . . . . . . . . A 141 . HB3 parsed_5tlq 1
17 1 2 . . . . . . . . B 1 . HAA parsed_5tlq 1
17 1 2 . . . . . . . . B 1 . HAB parsed_5tlq 1
17 1 2 . . . . . . . . B 1 . HAC parsed_5tlq 1
18 1 1 . . . . . . . . A 141 . HB1 parsed_5tlq 1
18 1 1 . . . . . . . . A 141 . HB2 parsed_5tlq 1
18 1 1 . . . . . . . . A 141 . HB3 parsed_5tlq 1
18 1 2 . . . . . . . . B 1 . HAD parsed_5tlq 1
18 1 2 . . . . . . . . B 1 . HAE parsed_5tlq 1
18 1 2 . . . . . . . . B 1 . HAF parsed_5tlq 1
19 1 1 . . . . . . . . A 144 . HD11 parsed_5tlq 1
19 1 1 . . . . . . . . A 144 . HD12 parsed_5tlq 1
19 1 1 . . . . . . . . A 144 . HD13 parsed_5tlq 1
19 1 2 . . . . . . . . B 1 . HAA parsed_5tlq 1
19 1 2 . . . . . . . . B 1 . HAB parsed_5tlq 1
19 1 2 . . . . . . . . B 1 . HAC parsed_5tlq 1
20 1 1 . . . . . . . . A 144 . HD11 parsed_5tlq 1
20 1 1 . . . . . . . . A 144 . HD12 parsed_5tlq 1
20 1 1 . . . . . . . . A 144 . HD13 parsed_5tlq 1
20 1 2 . . . . . . . . B 1 . HAH parsed_5tlq 1
20 1 2 . . . . . . . . B 1 . HAI parsed_5tlq 1
21 1 1 . . . . . . . . A 144 . HD11 parsed_5tlq 1
21 1 1 . . . . . . . . A 144 . HD12 parsed_5tlq 1
21 1 1 . . . . . . . . A 144 . HD13 parsed_5tlq 1
21 1 2 . . . . . . . . B 1 . HAG parsed_5tlq 1
22 1 1 . . . . . . . . A 144 . HD21 parsed_5tlq 1
22 1 1 . . . . . . . . A 144 . HD22 parsed_5tlq 1
22 1 1 . . . . . . . . A 144 . HD23 parsed_5tlq 1
22 1 2 . . . . . . . . B 1 . HAA parsed_5tlq 1
22 1 2 . . . . . . . . B 1 . HAB parsed_5tlq 1
22 1 2 . . . . . . . . B 1 . HAC parsed_5tlq 1
23 1 1 . . . . . . . . A 144 . HD21 parsed_5tlq 1
23 1 1 . . . . . . . . A 144 . HD22 parsed_5tlq 1
23 1 1 . . . . . . . . A 144 . HD23 parsed_5tlq 1
23 1 2 . . . . . . . . B 1 . HAH parsed_5tlq 1
23 1 2 . . . . . . . . B 1 . HAI parsed_5tlq 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 . . . . . 3.8 1.80 4.37 parsed_5tlq 1
2 1 . . . . . 4.6 1.80 5.29 parsed_5tlq 1
3 1 . . . . . 4.2 1.80 4.83 parsed_5tlq 1
4 1 . . . . . 4.4 1.80 5.06 parsed_5tlq 1
5 1 . . . . . 4.8 1.80 5.52 parsed_5tlq 1
6 1 . . . . . 4.6 1.80 5.29 parsed_5tlq 1
7 1 . . . . . 4.5 1.80 5.17 parsed_5tlq 1
8 1 . . . . . 5.7 1.80 6.55 parsed_5tlq 1
9 1 . . . . . 5.5 1.80 6.33 parsed_5tlq 1
10 1 . . . . . 3.8 1.80 4.37 parsed_5tlq 1
11 1 . . . . . 5.5 1.80 6.33 parsed_5tlq 1
12 1 . . . . . 4.2 1.80 4.83 parsed_5tlq 1
13 1 . . . . . 5.5 1.80 6.33 parsed_5tlq 1
14 1 . . . . . 3.9 1.80 4.48 parsed_5tlq 1
15 1 . . . . . 5.1 1.80 5.86 parsed_5tlq 1
16 1 . . . . . 2.8 1.80 3.22 parsed_5tlq 1
17 1 . . . . . 3.5 1.80 4.03 parsed_5tlq 1
18 1 . . . . . 4.2 1.80 4.83 parsed_5tlq 1
19 1 . . . . . 4.0 1.8 4.6 parsed_5tlq 1
20 1 . . . . . 4.5 1.80 5.17 parsed_5tlq 1
21 1 . . . . . 5.6 1.80 6.44 parsed_5tlq 1
22 1 . . . . . 5.2 1.80 5.98 parsed_5tlq 1
23 1 . . . . . 5.7 1.80 6.55 parsed_5tlq 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 file 1: Renumbered_PaDsbA-Fragment1_NOE_Constraints.tbl" 1 1 1 68 parsed_5tlq 1
stop_
save_
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