NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
587671 |
2mld   |
19813 | cing | 2-parsed | STAR | entry | full | 47 |
data_2mld_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2mld
_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_2mld 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2mld
_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 2mld "Master copy" parsed_2mld
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2mld
_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 2mld.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2mld 1
1 2mld.mr . . XEASY 2 "chemical shift" "Not applicable" "Not applicable" 0 parsed_2mld 1
1 2mld.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 21 parsed_2mld 1
1 2mld.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 26 parsed_2mld 1
1 2mld.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2mld 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_2mld
_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 TOXIN 24-FEB-14 2MLD
*TITLE SOLUTION STRUCTURE OF BMKTX-D19K/K6D
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: POTASSIUM CHANNEL TOXIN ALPHA-KTX 3.6;
*COMPND 3 CHAIN: A;
*COMPND 4 FRAGMENT: UNP RESIDUES 23-59;
*COMPND 5 SYNONYM: BMKTX, KALIOTOXIN;
*COMPND 6 ENGINEERED: YES;
*COMPND 7 MUTATION: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII;
*SOURCE 3 ORGANISM_COMMON: MANCHURIAN SCORPION;
*SOURCE 4 ORGANISM_TAXID: 34649;
*SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
*SOURCE 7 EXPRESSION_SYSTEM_VECTOR: PGEX-6P-1
*KEYWDS TOXIN
*EXPDTA SOLUTION NMR
*NUMMDL 20
*AUTHOR J.HONG, D.LIN, Z.CHEN, Y.WU
*REVDAT 1 25-FEB-15 2MLD 0
;
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2mld
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 3
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 6 . c . 7 . n . 7 . ca . 7 . c parsed_2mld 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 7 . c . 8 . n . 8 . ca . 8 . c parsed_2mld 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 9 . c . 10 . n . 10 . ca . 10 . c parsed_2mld 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 11 . c . 12 . n . 12 . ca . 12 . c parsed_2mld 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_2mld 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 13 . c . 14 . n . 14 . ca . 14 . c parsed_2mld 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_2mld 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_2mld 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_2mld 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_2mld 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 19 . c . 20 . n . 20 . ca . 20 . c parsed_2mld 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145 -95 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_2mld 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_2mld 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_2mld 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_2mld 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120 -40 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_2mld 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . . 31 . c . 32 . n . 32 . ca . 32 . c parsed_2mld 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . . 32 . c . 33 . n . 33 . ca . 33 . c parsed_2mld 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_2mld 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160 -80 . . 34 . c . 35 . n . 35 . ca . 35 . c parsed_2mld 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -40 . . 36 . c . 37 . n . 37 . ca . 37 . c parsed_2mld 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
;
This is an input from J coupling
phi constraint of C7
;
1 1 4 22 parsed_2mld 1
2 "phi constraint of K8" 8 1 8 22 parsed_2mld 1
3 "phi constraint of S10" 12 1 12 23 parsed_2mld 1
4 "phi constraint of Q12" 16 1 16 23 parsed_2mld 1
5 "phi constraint of C13" 20 1 20 23 parsed_2mld 1
6 "phi constraint of L14" 24 1 24 23 parsed_2mld 1
7 "phi constraint of K15" 28 1 28 23 parsed_2mld 1
8 "phi constraint of C17" 32 1 32 23 parsed_2mld 1
9 "phi constraint of K18" 36 1 36 23 parsed_2mld 1
10 "phi constraint of K19" 40 1 40 23 parsed_2mld 1
11 "phi constraint of A20" 44 1 44 23 parsed_2mld 1
12 "phi constraint of K26" 48 1 48 23 parsed_2mld 1
13 "phi constraint of C27" 52 1 52 23 parsed_2mld 1
14 "phi constraint of I28" 56 1 56 23 parsed_2mld 1
15 "phi constraint of N29" 60 1 60 23 parsed_2mld 1
16 "phi constraint of K31" 64 1 64 23 parsed_2mld 1
17 "phi constraint of C32" 68 1 68 23 parsed_2mld 1
18 "phi constraint of D33" 72 1 72 23 parsed_2mld 1
19 "phi constraint of C34" 76 1 76 23 parsed_2mld 1
20 "phi constraint of T35" 80 1 80 23 parsed_2mld 1
21 "phi constraint of K37" 84 1 84 23 parsed_2mld 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2mld
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 4
_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_2mld 1
2 1 . . . parsed_2mld 1
3 1 . . . parsed_2mld 1
4 1 . . . parsed_2mld 1
5 1 . . . parsed_2mld 1
6 1 . . . parsed_2mld 1
7 1 . . . parsed_2mld 1
8 1 . . . parsed_2mld 1
9 1 . . . parsed_2mld 1
10 1 . . . parsed_2mld 1
11 1 . . . parsed_2mld 1
12 1 . . . parsed_2mld 1
13 1 . . . parsed_2mld 1
14 1 . . . parsed_2mld 1
15 1 . . . parsed_2mld 1
16 1 . . . parsed_2mld 1
17 1 . . . parsed_2mld 1
18 1 . . . parsed_2mld 1
19 1 . . . parsed_2mld 1
20 1 . . . parsed_2mld 1
21 1 . . . parsed_2mld 1
22 1 . . . parsed_2mld 1
23 1 . . . parsed_2mld 1
24 1 . . . parsed_2mld 1
25 1 . . . parsed_2mld 1
26 1 . . . parsed_2mld 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 . . . . . . . . . 3 . HN parsed_2mld 1
1 1 2 . . . . . . . . . 32 . O parsed_2mld 1
2 1 1 . . . . . . . . . 3 . N parsed_2mld 1
2 1 2 . . . . . . . . . 32 . O parsed_2mld 1
3 1 1 . . . . . . . . . 7 . HN parsed_2mld 1
3 1 2 . . . . . . . . . 30 . O parsed_2mld 1
4 1 1 . . . . . . . . . 7 . N parsed_2mld 1
4 1 2 . . . . . . . . . 30 . O parsed_2mld 1
5 1 1 . . . . . . . . . 12 . HN parsed_2mld 1
5 1 2 . . . . . . . . . 9 . O parsed_2mld 1
6 1 1 . . . . . . . . . 12 . N parsed_2mld 1
6 1 2 . . . . . . . . . 9 . O parsed_2mld 1
7 1 1 . . . . . . . . . 13 . HN parsed_2mld 1
7 1 2 . . . . . . . . . 10 . O parsed_2mld 1
8 1 1 . . . . . . . . . 13 . N parsed_2mld 1
8 1 2 . . . . . . . . . 10 . O parsed_2mld 1
9 1 1 . . . . . . . . . 17 . HN parsed_2mld 1
9 1 2 . . . . . . . . . 13 . O parsed_2mld 1
10 1 1 . . . . . . . . . 17 . N parsed_2mld 1
10 1 2 . . . . . . . . . 13 . O parsed_2mld 1
11 1 1 . . . . . . . . . 18 . HN parsed_2mld 1
11 1 2 . . . . . . . . . 14 . O parsed_2mld 1
12 1 1 . . . . . . . . . 18 . N parsed_2mld 1
12 1 2 . . . . . . . . . 14 . O parsed_2mld 1
13 1 1 . . . . . . . . . 20 . HN parsed_2mld 1
13 1 2 . . . . . . . . . 16 . O parsed_2mld 1
14 1 1 . . . . . . . . . 20 . N parsed_2mld 1
14 1 2 . . . . . . . . . 16 . O parsed_2mld 1
15 1 1 . . . . . . . . . 21 . HN parsed_2mld 1
15 1 2 . . . . . . . . . 17 . O parsed_2mld 1
16 1 1 . . . . . . . . . 21 . N parsed_2mld 1
16 1 2 . . . . . . . . . 17 . O parsed_2mld 1
17 1 1 . . . . . . . . . 22 . HN parsed_2mld 1
17 1 2 . . . . . . . . . 17 . O parsed_2mld 1
18 1 1 . . . . . . . . . 22 . N parsed_2mld 1
18 1 2 . . . . . . . . . 17 . O parsed_2mld 1
19 1 1 . . . . . . . . . 23 . HN parsed_2mld 1
19 1 2 . . . . . . . . . 35 . O parsed_2mld 1
20 1 1 . . . . . . . . . 23 . N parsed_2mld 1
20 1 2 . . . . . . . . . 35 . O parsed_2mld 1
21 1 1 . . . . . . . . . 26 . HN parsed_2mld 1
21 1 2 . . . . . . . . . 33 . O parsed_2mld 1
22 1 1 . . . . . . . . . 26 . N parsed_2mld 1
22 1 2 . . . . . . . . . 33 . O parsed_2mld 1
23 1 1 . . . . . . . . . 28 . HN parsed_2mld 1
23 1 2 . . . . . . . . . 31 . O parsed_2mld 1
24 1 1 . . . . . . . . . 28 . N parsed_2mld 1
24 1 2 . . . . . . . . . 31 . O parsed_2mld 1
25 1 1 . . . . . . . . . 32 . HN parsed_2mld 1
25 1 2 . . . . . . . . . 3 . O parsed_2mld 1
26 1 1 . . . . . . . . . 32 . N parsed_2mld 1
26 1 2 . . . . . . . . . 3 . O parsed_2mld 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 . . . . . 1.80 1.80 2.30 parsed_2mld 1
2 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
3 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
4 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
5 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
6 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
7 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
8 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
9 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
10 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
11 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
12 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
13 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
14 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
15 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
16 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
17 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
18 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
19 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
20 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
21 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
22 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
23 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
24 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
25 1 . . . . . 1.80 1.80 2.30 parsed_2mld 1
26 1 . . . . . 2.80 2.80 3.30 parsed_2mld 1
stop_
save_
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