NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
638562 |
6dny   |
30476 | cing | 2-parsed | STAR | entry | full | 28 |
data_6dny_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6dny
_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_6dny 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6dny
_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 6dny "Master copy" parsed_6dny
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6dny
_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 6dny.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6dny 1
1 6dny.mr . . DYANA/DIANA 2 "dihedral angle" "Not applicable" "Not applicable" 12 parsed_6dny 1
1 6dny.mr . . DYANA/DIANA 3 distance NOE simple 16 parsed_6dny 1
1 6dny.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6dny 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_6dny
_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 PROTEIN BINDING 08-JUN-18 6DNY
*TITLE SOLUTION STRUCTURE OF THE CYCLIC TETRAPEPTIDE, PYPV
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: CYCLIC TETRAPEPTIDE PYPV;
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 ORGANISM_SCIENTIFIC: LACTOBACILLUS HELVETICUS;
*SOURCE 4 ORGANISM_TAXID: 1587
*KEYWDS INHIBITOR, TYROSINASE, PROTEIN BINDING
*EXPDTA SOLUTION NMR
*NUMMDL 10
*AUTHOR A.SHEKHTMAN,L.BREINDEL,Q.ZHANG,H.CHEN
*REVDAT 1 12-JUN-19 6DNY 0
# Restraints file 1: tet.lol
1 PRO N 4 VAL C 1.30
;
save_
save_DYANA/DIANA_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6dny
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_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 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 75.0 . . 4 VAL . . . . . . . . . . . . . parsed_6dny 1
2 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 185.0 . . 4 VAL . . . . . . . . . . . . . parsed_6dny 1
3 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -255.0 -25.0 . . 4 VAL . . . . . . . . . . . . . parsed_6dny 1
4 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25.0 55.0 . . 4 VAL . . . . . . . . . . . . . parsed_6dny 1
5 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.0 75.0 . . 4 VAL . . . . . . . . . . . . . parsed_6dny 1
6 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.0 185.0 . . 4 VAL . . . . . . . . . . . . . parsed_6dny 1
7 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 210.0 . . 2 TYR . . . . . . . . . . . . . parsed_6dny 1
8 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -330.0 -30.0 . . 2 TYR . . . . . . . . . . . . . parsed_6dny 1
9 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 90.0 . . 2 TYR . . . . . . . . . . . . . parsed_6dny 1
10 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 210.0 . . 4 VAL . . . . . . . . . . . . . parsed_6dny 1
11 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -330.0 -30.0 . . 4 VAL . . . . . . . . . . . . . parsed_6dny 1
12 CHI1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 90.0 . . 4 VAL . . . . . . . . . . . . . parsed_6dny 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 "Restraints file 2: final.aco" 1 1 1 30 parsed_6dny 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 type=2 2 43 2 49 parsed_6dny 1
2 type=2 3 43 3 49 parsed_6dny 1
3 "type=2 OR" 4 43 4 52 parsed_6dny 1
4 type=2 5 43 5 49 parsed_6dny 1
5 "type=2 OR" 6 43 6 52 parsed_6dny 1
6 type=2 7 43 7 49 parsed_6dny 1
7 type=2 8 43 8 49 parsed_6dny 1
8 type=2 9 43 9 49 parsed_6dny 1
9 type=2 10 43 10 49 parsed_6dny 1
10 type=2 11 43 11 49 parsed_6dny 1
11 type=2 12 43 12 49 parsed_6dny 1
12 type=2 13 43 13 49 parsed_6dny 1
stop_
save_
save_DYANA/DIANA_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_6dny
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 3
_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_6dny 1
2 1 . . . parsed_6dny 1
3 1 . . . parsed_6dny 1
4 1 . . . parsed_6dny 1
5 1 . . . parsed_6dny 1
6 1 . . . parsed_6dny 1
7 1 . . . parsed_6dny 1
8 1 . . . parsed_6dny 1
9 1 . . . parsed_6dny 1
10 1 . . . parsed_6dny 1
11 1 . . . parsed_6dny 1
12 1 . . . parsed_6dny 1
13 1 . . . parsed_6dny 1
14 1 . . . parsed_6dny 1
15 1 . . . parsed_6dny 1
16 1 . . . parsed_6dny 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 . . . . . . . . . 1 PRO HD2 parsed_6dny 1
1 1 2 . . . . . . . . . 4 VAL H parsed_6dny 1
2 1 1 . . . . . . . . . 2 TYR H parsed_6dny 1
2 1 2 . . . . . . . . . 4 VAL H parsed_6dny 1
3 1 1 . . . . . . . . . 2 TYR H parsed_6dny 1
3 1 2 . . . . . . . . . 4 VAL HA parsed_6dny 1
4 1 1 . . . . . . . . . 1 PRO HA parsed_6dny 1
4 1 2 . . . . . . . . . 4 VAL HA parsed_6dny 1
5 1 1 . . . . . . . . . 1 PRO HD2 parsed_6dny 1
5 1 2 . . . . . . . . . 2 TYR H parsed_6dny 1
6 1 1 . . . . . . . . . 1 PRO HA parsed_6dny 1
6 1 2 . . . . . . . . . 2 TYR H parsed_6dny 1
7 1 1 . . . . . . . . . 1 PRO HG2 parsed_6dny 1
7 1 2 . . . . . . . . . 2 TYR H parsed_6dny 1
8 1 1 . . . . . . . . . 2 TYR H parsed_6dny 1
8 1 2 . . . . . . . . . 3 PRO HA parsed_6dny 1
9 1 1 . . . . . . . . . 2 TYR HA parsed_6dny 1
9 1 2 . . . . . . . . . 3 PRO HA parsed_6dny 1
10 1 1 . . . . . . . . . 1 PRO HA parsed_6dny 1
10 1 2 . . . . . . . . . 4 VAL QQG parsed_6dny 1
11 1 1 . . . . . . . . . 1 PRO HD2 parsed_6dny 1
11 1 2 . . . . . . . . . 4 VAL QQG parsed_6dny 1
12 1 1 . . . . . . . . . 2 TYR H parsed_6dny 1
12 1 2 . . . . . . . . . 3 PRO QG parsed_6dny 1
13 1 1 . . . . . . . . . 2 TYR HA parsed_6dny 1
13 1 2 . . . . . . . . . 3 PRO QB parsed_6dny 1
14 1 1 . . . . . . . . . 2 TYR QD parsed_6dny 1
14 1 2 . . . . . . . . . 3 PRO QD parsed_6dny 1
15 1 1 . . . . . . . . . 3 PRO QB parsed_6dny 1
15 1 2 . . . . . . . . . 4 VAL H parsed_6dny 1
16 1 1 . . . . . . . . . 1 PRO N parsed_6dny 1
16 1 2 . . . . . . . . . 4 VAL C parsed_6dny 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 . . . . . . . 5.50 parsed_6dny 1
2 1 . . . . . . . 2.70 parsed_6dny 1
3 1 . . . . . . . 4.09 parsed_6dny 1
4 1 . . . . . . . 2.40 parsed_6dny 1
5 1 . . . . . . . 3.42 parsed_6dny 1
6 1 . . . . . . . 3.28 parsed_6dny 1
7 1 . . . . . . . 4.00 parsed_6dny 1
8 1 . . . . . . . 3.89 parsed_6dny 1
9 1 . . . . . . . 2.40 parsed_6dny 1
10 1 . . . . . . . 3.71 parsed_6dny 1
11 1 . . . . . . . 5.19 parsed_6dny 1
12 1 . . . . . . . 5.35 parsed_6dny 1
13 1 . . . . . . . 4.30 parsed_6dny 1
14 1 . . . . . . . 5.35 parsed_6dny 1
15 1 . . . . . . . 3.90 parsed_6dny 1
16 1 . . . . . . . 1.3 parsed_6dny 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 "Restraints file 3: final.upl" 1 1 1 30 parsed_6dny 1
2 "peak 21 #SUP 1.00" 2 39 2 56 parsed_6dny 1
3 "peak 22 #SUP 0.99 #QF 0.99" 3 39 3 65 parsed_6dny 1
4 "peak 44 #SUP 0.99 #QF 0.99" 4 39 4 65 parsed_6dny 1
5 "peak 64 #SUP 0.99 #QF 0.99" 5 39 5 65 parsed_6dny 1
6 "peak 87 #SUP 1.00" 6 39 6 56 parsed_6dny 1
7 "peak 101 #SUP 0.97 #QF 0.97" 7 39 7 66 parsed_6dny 1
8 "peak 105 #SUP 0.73 #QF 0.73" 8 39 8 66 parsed_6dny 1
9 "peak 107 #SUP 0.98 #QF 0.98" 9 39 9 66 parsed_6dny 1
10 "peak 151 #SUP 0.99 #QF 0.99" 10 39 10 66 parsed_6dny 1
11 "peak 161" 11 39 11 47 parsed_6dny 1
12 "peak 14" 12 39 12 46 parsed_6dny 1
13 "peak 106" 13 39 13 47 parsed_6dny 1
14 "peak 53" 14 39 14 46 parsed_6dny 1
15 "peak 111" 15 39 15 47 parsed_6dny 1
16 "peak 16" 16 39 16 46 parsed_6dny 1
stop_
save_
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