NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
609323 |
5ij4   |
30030 | cing | 2-parsed | STAR | distance | general distance | simple | 60 |
data_5ij4_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5ij4
_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_5ij4 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5ij4
_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 5ij4 "Master copy" parsed_5ij4
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5ij4
_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 5ij4.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5ij4 1
1 5ij4.mr . . DYANA/DIANA 2 "dihedral angle" "Not applicable" "Not applicable" 63 parsed_5ij4 1
1 5ij4.mr . . DYANA/DIANA 3 distance "general distance" simple 60 parsed_5ij4 1
1 5ij4.mr . . DYANA/DIANA 4 distance NOE simple 0 parsed_5ij4 1
1 5ij4.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5ij4 1
stop_
save_
save_DYANA/DIANA_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5ij4
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "general distance"
_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_5ij4 1
2 1 . . . parsed_5ij4 1
3 1 . . . parsed_5ij4 1
4 1 . . . parsed_5ij4 1
5 1 . . . parsed_5ij4 1
6 1 . . . parsed_5ij4 1
7 1 . . . parsed_5ij4 1
8 1 . . . parsed_5ij4 1
9 1 . . . parsed_5ij4 1
10 1 . . . parsed_5ij4 1
11 1 . . . parsed_5ij4 1
12 1 . . . parsed_5ij4 1
13 1 . . . parsed_5ij4 1
14 1 . . . parsed_5ij4 1
15 1 . . . parsed_5ij4 1
16 1 . . . parsed_5ij4 1
17 1 . . . parsed_5ij4 1
18 1 . . . parsed_5ij4 1
19 1 . . . parsed_5ij4 1
20 1 . . . parsed_5ij4 1
21 1 . . . parsed_5ij4 1
22 1 . . . parsed_5ij4 1
23 1 . . . parsed_5ij4 1
24 1 . . . parsed_5ij4 1
25 1 . . . parsed_5ij4 1
26 1 . . . parsed_5ij4 1
27 1 . . . parsed_5ij4 1
28 1 . . . parsed_5ij4 1
29 1 . . . parsed_5ij4 1
30 1 . . . parsed_5ij4 1
31 1 . . . parsed_5ij4 1
32 1 . . . parsed_5ij4 1
33 1 . . . parsed_5ij4 1
34 1 . . . parsed_5ij4 1
35 1 . . . parsed_5ij4 1
36 1 . . . parsed_5ij4 1
37 1 . . . parsed_5ij4 1
38 1 . . . parsed_5ij4 1
39 1 . . . parsed_5ij4 1
40 1 . . . parsed_5ij4 1
41 1 . . . parsed_5ij4 1
42 1 . . . parsed_5ij4 1
43 1 . . . parsed_5ij4 1
44 1 . . . parsed_5ij4 1
45 1 . . . parsed_5ij4 1
46 1 . . . parsed_5ij4 1
47 1 . . . parsed_5ij4 1
48 1 . . . parsed_5ij4 1
49 1 . . . parsed_5ij4 1
50 1 . . . parsed_5ij4 1
51 1 . . . parsed_5ij4 1
52 1 . . . parsed_5ij4 1
53 1 . . . parsed_5ij4 1
54 1 . . . parsed_5ij4 1
55 1 . . . parsed_5ij4 1
56 1 . . . parsed_5ij4 1
57 1 . . . parsed_5ij4 1
58 1 . . . parsed_5ij4 1
59 1 . . . parsed_5ij4 1
60 1 . . . parsed_5ij4 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 . . . . . . . . . 18 CYS SG parsed_5ij4 1
1 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
2 1 1 . . . . . . . . . 21 CYS SG parsed_5ij4 1
2 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
3 1 1 . . . . . . . . . 39 CYS SG parsed_5ij4 1
3 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
4 1 1 . . . . . . . . . 42 HIS ND1 parsed_5ij4 1
4 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
5 1 1 . . . . . . . . . 31 CYS SG parsed_5ij4 1
5 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
6 1 1 . . . . . . . . . 34 CYS SG parsed_5ij4 1
6 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
7 1 1 . . . . . . . . . 50 CYS SG parsed_5ij4 1
7 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
8 1 1 . . . . . . . . . 48 HIS NE2 parsed_5ij4 1
8 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
9 1 1 . . . . . . . . . 18 CYS SG parsed_5ij4 1
9 1 2 . . . . . . . . . 21 CYS SG parsed_5ij4 1
10 1 1 . . . . . . . . . 18 CYS SG parsed_5ij4 1
10 1 2 . . . . . . . . . 39 CYS SG parsed_5ij4 1
11 1 1 . . . . . . . . . 18 CYS SG parsed_5ij4 1
11 1 2 . . . . . . . . . 42 HIS ND1 parsed_5ij4 1
12 1 1 . . . . . . . . . 21 CYS SG parsed_5ij4 1
12 1 2 . . . . . . . . . 39 CYS SG parsed_5ij4 1
13 1 1 . . . . . . . . . 21 CYS SG parsed_5ij4 1
13 1 2 . . . . . . . . . 42 HIS ND1 parsed_5ij4 1
14 1 1 . . . . . . . . . 39 CYS SG parsed_5ij4 1
14 1 2 . . . . . . . . . 42 HIS ND1 parsed_5ij4 1
15 1 1 . . . . . . . . . 31 CYS SG parsed_5ij4 1
15 1 2 . . . . . . . . . 34 CYS SG parsed_5ij4 1
16 1 1 . . . . . . . . . 31 CYS SG parsed_5ij4 1
16 1 2 . . . . . . . . . 50 CYS SG parsed_5ij4 1
17 1 1 . . . . . . . . . 31 CYS SG parsed_5ij4 1
17 1 2 . . . . . . . . . 48 HIS NE2 parsed_5ij4 1
18 1 1 . . . . . . . . . 34 CYS SG parsed_5ij4 1
18 1 2 . . . . . . . . . 50 CYS SG parsed_5ij4 1
19 1 1 . . . . . . . . . 34 CYS SG parsed_5ij4 1
19 1 2 . . . . . . . . . 48 HIS NE2 parsed_5ij4 1
20 1 1 . . . . . . . . . 50 CYS SG parsed_5ij4 1
20 1 2 . . . . . . . . . 48 HIS NE2 parsed_5ij4 1
21 1 1 . . . . . . . . . 18 CYS CB parsed_5ij4 1
21 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
22 1 1 . . . . . . . . . 21 CYS CB parsed_5ij4 1
22 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
23 1 1 . . . . . . . . . 39 CYS CB parsed_5ij4 1
23 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
24 1 1 . . . . . . . . . 42 HIS CG parsed_5ij4 1
24 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
25 1 1 . . . . . . . . . 42 HIS CE1 parsed_5ij4 1
25 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
26 1 1 . . . . . . . . . 31 CYS CB parsed_5ij4 1
26 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
27 1 1 . . . . . . . . . 34 CYS CB parsed_5ij4 1
27 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
28 1 1 . . . . . . . . . 50 CYS CB parsed_5ij4 1
28 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
29 1 1 . . . . . . . . . 48 HIS CD2 parsed_5ij4 1
29 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
30 1 1 . . . . . . . . . 48 HIS CE1 parsed_5ij4 1
30 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
31 1 1 . . . . . . . . . 18 CYS SG parsed_5ij4 1
31 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
32 1 1 . . . . . . . . . 21 CYS SG parsed_5ij4 1
32 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
33 1 1 . . . . . . . . . 39 CYS SG parsed_5ij4 1
33 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
34 1 1 . . . . . . . . . 42 HIS ND1 parsed_5ij4 1
34 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
35 1 1 . . . . . . . . . 31 CYS SG parsed_5ij4 1
35 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
36 1 1 . . . . . . . . . 34 CYS SG parsed_5ij4 1
36 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
37 1 1 . . . . . . . . . 50 CYS SG parsed_5ij4 1
37 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
38 1 1 . . . . . . . . . 48 HIS NE2 parsed_5ij4 1
38 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
39 1 1 . . . . . . . . . 18 CYS SG parsed_5ij4 1
39 1 2 . . . . . . . . . 21 CYS SG parsed_5ij4 1
40 1 1 . . . . . . . . . 18 CYS SG parsed_5ij4 1
40 1 2 . . . . . . . . . 39 CYS SG parsed_5ij4 1
41 1 1 . . . . . . . . . 18 CYS SG parsed_5ij4 1
41 1 2 . . . . . . . . . 42 HIS ND1 parsed_5ij4 1
42 1 1 . . . . . . . . . 21 CYS SG parsed_5ij4 1
42 1 2 . . . . . . . . . 39 CYS SG parsed_5ij4 1
43 1 1 . . . . . . . . . 21 CYS SG parsed_5ij4 1
43 1 2 . . . . . . . . . 42 HIS ND1 parsed_5ij4 1
44 1 1 . . . . . . . . . 39 CYS SG parsed_5ij4 1
44 1 2 . . . . . . . . . 42 HIS ND1 parsed_5ij4 1
45 1 1 . . . . . . . . . 31 CYS SG parsed_5ij4 1
45 1 2 . . . . . . . . . 34 CYS SG parsed_5ij4 1
46 1 1 . . . . . . . . . 31 CYS SG parsed_5ij4 1
46 1 2 . . . . . . . . . 50 CYS SG parsed_5ij4 1
47 1 1 . . . . . . . . . 31 CYS SG parsed_5ij4 1
47 1 2 . . . . . . . . . 48 HIS NE2 parsed_5ij4 1
48 1 1 . . . . . . . . . 34 CYS SG parsed_5ij4 1
48 1 2 . . . . . . . . . 50 CYS SG parsed_5ij4 1
49 1 1 . . . . . . . . . 34 CYS SG parsed_5ij4 1
49 1 2 . . . . . . . . . 48 HIS NE2 parsed_5ij4 1
50 1 1 . . . . . . . . . 50 CYS SG parsed_5ij4 1
50 1 2 . . . . . . . . . 48 HIS NE2 parsed_5ij4 1
51 1 1 . . . . . . . . . 18 CYS CB parsed_5ij4 1
51 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
52 1 1 . . . . . . . . . 21 CYS CB parsed_5ij4 1
52 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
53 1 1 . . . . . . . . . 39 CYS CB parsed_5ij4 1
53 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
54 1 1 . . . . . . . . . 42 HIS CG parsed_5ij4 1
54 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
55 1 1 . . . . . . . . . 42 HIS CE1 parsed_5ij4 1
55 1 2 . . . . . . . . . 101 ZN ZN parsed_5ij4 1
56 1 1 . . . . . . . . . 31 CYS CB parsed_5ij4 1
56 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
57 1 1 . . . . . . . . . 34 CYS CB parsed_5ij4 1
57 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
58 1 1 . . . . . . . . . 50 CYS CB parsed_5ij4 1
58 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
59 1 1 . . . . . . . . . 48 HIS CD2 parsed_5ij4 1
59 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 1
60 1 1 . . . . . . . . . 48 HIS CE1 parsed_5ij4 1
60 1 2 . . . . . . . . . 201 ZN ZN parsed_5ij4 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 . . . . . . . 2.35 parsed_5ij4 1
2 1 . . . . . . . 2.35 parsed_5ij4 1
3 1 . . . . . . . 2.35 parsed_5ij4 1
4 1 . . . . . . . 2.17 parsed_5ij4 1
5 1 . . . . . . . 2.35 parsed_5ij4 1
6 1 . . . . . . . 2.35 parsed_5ij4 1
7 1 . . . . . . . 2.35 parsed_5ij4 1
8 1 . . . . . . . 2.14 parsed_5ij4 1
9 1 . . . . . . . 3.97 parsed_5ij4 1
10 1 . . . . . . . 3.97 parsed_5ij4 1
11 1 . . . . . . . 3.55 parsed_5ij4 1
12 1 . . . . . . . 3.97 parsed_5ij4 1
13 1 . . . . . . . 3.55 parsed_5ij4 1
14 1 . . . . . . . 3.55 parsed_5ij4 1
15 1 . . . . . . . 4.00 parsed_5ij4 1
16 1 . . . . . . . 4.00 parsed_5ij4 1
17 1 . . . . . . . 3.49 parsed_5ij4 1
18 1 . . . . . . . 4.00 parsed_5ij4 1
19 1 . . . . . . . 3.49 parsed_5ij4 1
20 1 . . . . . . . 3.49 parsed_5ij4 1
21 1 . . . . . . . 3.27 parsed_5ij4 1
22 1 . . . . . . . 3.27 parsed_5ij4 1
23 1 . . . . . . . 3.27 parsed_5ij4 1
24 1 . . . . . . . 3.30 parsed_5ij4 1
25 1 . . . . . . . 3.05 parsed_5ij4 1
26 1 . . . . . . . 3.25 parsed_5ij4 1
27 1 . . . . . . . 3.25 parsed_5ij4 1
28 1 . . . . . . . 3.25 parsed_5ij4 1
29 1 . . . . . . . 3.20 parsed_5ij4 1
30 1 . . . . . . . 3.10 parsed_5ij4 1
31 1 . . . . . . . 2.36 parsed_5ij4 1
32 1 . . . . . . . 2.36 parsed_5ij4 1
33 1 . . . . . . . 2.36 parsed_5ij4 1
34 1 . . . . . . . 2.18 parsed_5ij4 1
35 1 . . . . . . . 2.35 parsed_5ij4 1
36 1 . . . . . . . 2.35 parsed_5ij4 1
37 1 . . . . . . . 2.35 parsed_5ij4 1
38 1 . . . . . . . 2.15 parsed_5ij4 1
39 1 . . . . . . . 3.98 parsed_5ij4 1
40 1 . . . . . . . 3.98 parsed_5ij4 1
41 1 . . . . . . . 3.55 parsed_5ij4 1
42 1 . . . . . . . 3.98 parsed_5ij4 1
43 1 . . . . . . . 3.55 parsed_5ij4 1
44 1 . . . . . . . 3.55 parsed_5ij4 1
45 1 . . . . . . . 4.00 parsed_5ij4 1
46 1 . . . . . . . 4.00 parsed_5ij4 1
47 1 . . . . . . . 3.50 parsed_5ij4 1
48 1 . . . . . . . 4.00 parsed_5ij4 1
49 1 . . . . . . . 3.50 parsed_5ij4 1
50 1 . . . . . . . 3.50 parsed_5ij4 1
51 1 . . . . . . . 3.27 parsed_5ij4 1
52 1 . . . . . . . 3.27 parsed_5ij4 1
53 1 . . . . . . . 3.27 parsed_5ij4 1
54 1 . . . . . . . 3.30 parsed_5ij4 1
55 1 . . . . . . . 3.06 parsed_5ij4 1
56 1 . . . . . . . 3.25 parsed_5ij4 1
57 1 . . . . . . . 3.25 parsed_5ij4 1
58 1 . . . . . . . 3.25 parsed_5ij4 1
59 1 . . . . . . . 3.21 parsed_5ij4 1
60 1 . . . . . . . 3.10 parsed_5ij4 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 2: zinc.lol" 1 1 1 29 parsed_5ij4 1
2 "ZAFF (Peters, JCTC 2010)" 2 1 2 26 parsed_5ij4 1
3 "tetrahedral constraints" 13 1 13 25 parsed_5ij4 1
4 "Zn-cordination bond angle constraints" 28 1 28 39 parsed_5ij4 1
5 "Restraints file 3: zinc.upl" 41 1 41 29 parsed_5ij4 1
6 "ZAFF (Peters, JCTC 2010)" 42 1 42 26 parsed_5ij4 1
7 "ZN coordination, mean distance for upl" 43 1 43 40 parsed_5ij4 1
8 Zn-S=2.33(+/-0.11),Zn-N=2.13(+/-0.12) 44 1 44 39 parsed_5ij4 1
9 "ND1-Zn coordination, Zn-S=2.355, Zn-N1=2.176" 45 1 45 46 parsed_5ij4 1
10 "NE2-Zn coordination, Zn-S=2.353, Zn-N2=2.145" 46 1 46 46 parsed_5ij4 1
11 "tetrahedral constraints" 57 1 57 25 parsed_5ij4 1
12 "ND1-Zn coordination" 58 1 58 21 parsed_5ij4 1
13 "S-Zn-S=115.2 S-Zn-N=102.9 deg" 59 1 59 31 parsed_5ij4 1
14 "NE2-Zn coordination" 60 1 60 21 parsed_5ij4 1
15 "S-Zn-S=116.4 S-Zn-N=101.3 deg," 61 1 61 33 parsed_5ij4 1
16 "Zn-coordination bond angle constraints," 76 1 76 41 parsed_5ij4 1
17 "C-S=1.81A, C-N=1.394A, CE1-N=1.335A (ZAFF.frcmod)" 77 1 77 51 parsed_5ij4 1
18 "ND1-Zn coordination, C-S-Zn=102.6 deg" 78 1 78 39 parsed_5ij4 1
19 "CG-N-Zn=134.0, CE1-N-Zn=118.8 deg" 79 1 79 35 parsed_5ij4 1
20 "NE2-Zn coordination, C-S-Zn=101.8 deg" 80 1 80 39 parsed_5ij4 1
21 "CD2-N-Zn=128.4, CE1-N-Zn=124.9 deg" 81 1 81 36 parsed_5ij4 1
stop_
save_
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