NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
641599 |
6qys   |
34370 | cing | 2-parsed | STAR | entry | full | 28 |
data_6qys_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6qys
_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_6qys 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6qys
_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 6qys "Master copy" parsed_6qys
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6qys
_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 6qys.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6qys 1
1 6qys.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 3 parsed_6qys 1
1 6qys.mr . . XPLOR/CNS 3 distance NOE ambi 25 parsed_6qys 1
1 6qys.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6qys 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_6qys
_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 ANTIBIOTIC 09-MAR-19 6QYS
*TITLE SOLUTION NMR OF SYNTHETIC ANALOGUES OF NISIN AND MUTACIN RING A AND
*TITLE 2 RING B - NISIN RING B
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: DBB-PRO-GLY-CYS-LYS;
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 ORGANISM_SCIENTIFIC: LACTOCOCCUS LACTIS;
*SOURCE 4 ORGANISM_TAXID: 1358
*KEYWDS PEPTIDE ANTIBIOTIC, LANTIBIOTIC, ANTIMICROBIAL, BACTERIOCIN,
*KEYWDS 2 THIOESTER, ANTIBIOTIC
*EXPDTA SOLUTION NMR
*NUMMDL 15
*AUTHOR R.DICKMAN,S.A.MITCHELL,A.FIGUEIREDO,D.F.HANSEN,A.B.TABOR
*REVDAT 1 11-SEP-19 6QYS 0
;
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6qys
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.7 -32.7 . . 1 . C . 2 . N . 2 . CA . 2 . C parsed_6qys 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -134.3 -14.3 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_6qys 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -142.2 -22.2 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_6qys 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
;
phi
predictions
;
3 1 4 13 parsed_6qys 1
2 calc 7 1 7 6 parsed_6qys 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 "# Restraints file 1: dihe_1.tbl" 1 1 1 31 parsed_6qys 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_6qys
_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_6qys 1
2 1 . . . parsed_6qys 1
3 1 . . . parsed_6qys 1
4 1 . . . parsed_6qys 1
5 1 . . . parsed_6qys 1
6 1 . . . parsed_6qys 1
7 1 . . . parsed_6qys 1
8 1 . . . parsed_6qys 1
9 1 . . . parsed_6qys 1
10 1 . . . parsed_6qys 1
11 1 . . . parsed_6qys 1
12 1 . . . parsed_6qys 1
13 1 . . . parsed_6qys 1
14 1 . . . parsed_6qys 1
15 1 . . . parsed_6qys 1
16 1 . . . parsed_6qys 1
17 1 . . . parsed_6qys 1
18 1 . . . parsed_6qys 1
19 1 . . . parsed_6qys 1
20 1 . . . parsed_6qys 1
21 1 . . . parsed_6qys 1
22 1 . . . parsed_6qys 1
23 1 . . . parsed_6qys 1
24 1 . . . parsed_6qys 1
25 1 . . . parsed_6qys 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 . . . . . . . . . 2 . HB1 parsed_6qys 1
1 1 2 . . . . . . . . . 3 . HN parsed_6qys 1
1 1 2 . . . . . . . . . 5 . HN parsed_6qys 1
2 1 1 . . . . . . . . . 2 . HB2 parsed_6qys 1
2 1 2 . . . . . . . . . 3 . HN parsed_6qys 1
2 1 2 . . . . . . . . . 5 . HN parsed_6qys 1
3 1 1 . . . . . . . . . 4 . HN parsed_6qys 1
3 1 2 . . . . . . . . . 3 . HN parsed_6qys 1
3 1 2 . . . . . . . . . 5 . HN parsed_6qys 1
4 1 1 . . . . . . . . . 3 . HN parsed_6qys 1
4 1 1 . . . . . . . . . 5 . HN parsed_6qys 1
4 1 2 . . . . . . . . . 4 . HB# parsed_6qys 1
5 1 1 . . . . . . . . . 2 . HA parsed_6qys 1
5 1 2 . . . . . . . . . 3 . HN parsed_6qys 1
5 1 2 . . . . . . . . . 5 . HN parsed_6qys 1
6 1 1 . . . . . . . . . 3 . HN parsed_6qys 1
6 1 1 . . . . . . . . . 5 . HN parsed_6qys 1
6 1 2 . . . . . . . . . 4 . HA parsed_6qys 1
7 1 1 . . . . . . . . . 4 . HN parsed_6qys 1
7 1 2 . . . . . . . . . 3 . HA2 parsed_6qys 1
8 1 1 . . . . . . . . . 4 . HN parsed_6qys 1
8 1 2 . . . . . . . . . 3 . HA1 parsed_6qys 1
9 1 1 . . . . . . . . . 5 . HG# parsed_6qys 1
9 1 2 . . . . . . . . . 4 . HA parsed_6qys 1
10 1 1 . . . . . . . . . 5 . HB1 parsed_6qys 1
10 1 2 . . . . . . . . . 4 . HA parsed_6qys 1
11 1 1 . . . . . . . . . 1 . HG# parsed_6qys 1
11 1 2 . . . . . . . . . 2 . HA parsed_6qys 1
12 1 1 . . . . . . . . . 1 . HG# parsed_6qys 1
12 1 2 . . . . . . . . . 2 . HD# parsed_6qys 1
13 1 1 . . . . . . . . . 2 . HA parsed_6qys 1
13 1 2 . . . . . . . . . 1 . HB1 parsed_6qys 1
14 1 1 . . . . . . . . . 2 . HA parsed_6qys 1
14 1 2 . . . . . . . . . 1 . HA parsed_6qys 1
15 1 1 . . . . . . . . . 4 . HA parsed_6qys 1
15 1 2 . . . . . . . . . 3 . HA1 parsed_6qys 1
16 1 1 . . . . . . . . . 1 . HT# parsed_6qys 1
16 1 2 . . . . . . . . . 3 . HA1 parsed_6qys 1
17 1 1 . . . . . . . . . 3 . HN parsed_6qys 1
17 1 1 . . . . . . . . . 5 . HN parsed_6qys 1
17 1 2 . . . . . . . . . 1 . HA parsed_6qys 1
18 1 1 . . . . . . . . . 2 . HA parsed_6qys 1
18 1 2 . . . . . . . . . 4 . HN parsed_6qys 1
19 1 1 . . . . . . . . . 1 . HG# parsed_6qys 1
19 1 2 . . . . . . . . . 4 . HN parsed_6qys 1
20 1 1 . . . . . . . . . 4 . HN parsed_6qys 1
20 1 2 . . . . . . . . . 1 . HA parsed_6qys 1
21 1 1 . . . . . . . . . 1 . HG# parsed_6qys 1
21 1 2 . . . . . . . . . 4 . HA parsed_6qys 1
22 1 1 . . . . . . . . . 1 . HG# parsed_6qys 1
22 1 2 . . . . . . . . . 4 . HB1 parsed_6qys 1
23 1 1 . . . . . . . . . 1 . HG# parsed_6qys 1
23 1 2 . . . . . . . . . 3 . HN parsed_6qys 1
23 1 2 . . . . . . . . . 5 . HN parsed_6qys 1
24 1 1 . . . . . . . . . 3 . HN parsed_6qys 1
24 1 1 . . . . . . . . . 5 . HN parsed_6qys 1
24 1 2 . . . . . . . . . 1 . HT# parsed_6qys 1
25 1 1 . . . . . . . . . 5 . HE# parsed_6qys 1
25 1 2 . . . . . . . . . 1 . HT# parsed_6qys 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 . . . . . 3.6 1.8 5.0 parsed_6qys 1
2 1 . . . . . 3.6 1.8 5.0 parsed_6qys 1
3 1 . . . . . 2.9 1.8 3.6 parsed_6qys 1
4 1 . . . . . 2.9 1.8 3.6 parsed_6qys 1
5 1 . . . . . 2.3 1.8 3.2 parsed_6qys 1
6 1 . . . . . 2.3 1.8 3.1 parsed_6qys 1
7 1 . . . . . 3.6 1.8 5.0 parsed_6qys 1
8 1 . . . . . 3.6 1.8 5.0 parsed_6qys 1
9 1 . . . . . 3.6 1.8 6.4 parsed_6qys 1
10 1 . . . . . 3.6 1.8 6.5 parsed_6qys 1
11 1 . . . . . 3.6 1.8 6.5 parsed_6qys 1
12 1 . . . . . 3.6 1.8 5.0 parsed_6qys 1
13 1 . . . . . 3.6 1.8 6.2 parsed_6qys 1
14 1 . . . . . 2.3 1.8 5.0 parsed_6qys 1
15 1 . . . . . 3.6 1.8 5.0 parsed_6qys 1
16 1 . . . . . 3.6 1.8 6.0 parsed_6qys 1
17 1 . . . . . 3.6 1.8 5.0 parsed_6qys 1
18 1 . . . . . 3.6 1.8 5.0 parsed_6qys 1
19 1 . . . . . 3.6 1.8 5.0 parsed_6qys 1
20 1 . . . . . 2.9 1.8 3.7 parsed_6qys 1
21 1 . . . . . 2.9 1.8 4.2 parsed_6qys 1
22 1 . . . . . 3.6 1.8 5.0 parsed_6qys 1
23 1 . . . . . 3.6 1.8 5.3 parsed_6qys 1
24 1 . . . . . 3.6 1.8 5.0 parsed_6qys 1
25 1 . . . . . 3.6 1.8 5.3 parsed_6qys 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
;
echo=false
wrnlev=0
;
2 1 4 16 parsed_6qys 1
2
;
Interresidue
i-i+1
;
6 1 7 7 parsed_6qys 1
3 i-i+2 23 1 23 7 parsed_6qys 1
4 i-i+3 27 1 27 7 parsed_6qys 1
5 i-i+4 32 1 32 7 parsed_6qys 1
6
;
echo=true
wrnlev=5
;
36 1 38 16 parsed_6qys 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 2: noe_NisB_v2.tbl" 1 1 1 36 parsed_6qys 1
stop_
save_
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