NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
38117 |
1qwa   |
cing | 2-parsed | STAR | dihedral angle | 71 |
data_1qwa_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1qwa
_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_1qwa 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1qwa
_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 1qwa "Master copy" parsed_1qwa
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1qwa
_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 1qwa.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1qwa 1
1 1qwa.mr . . XPLOR/CNS 2 distance NOE simple 490 parsed_1qwa 1
1 1qwa.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 46 parsed_1qwa 1
1 1qwa.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 71 parsed_1qwa 1
1 1qwa.mr . . XPLOR/CNS 5 planarity "Not applicable" "Not applicable" 0 parsed_1qwa 1
1 1qwa.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1qwa 1
1 1qwa.mr . . XPLOR/CNS 7 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_1qwa 1
1 1qwa.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1qwa 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1qwa
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -220.0 -100.0 . . 1 . O4' . 1 . C1' . 1 . N9 . 1 . C4 parsed_1qwa 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -178.0 -138.0 . . 2 . O4' . 2 . C1' . 2 . N9 . 2 . C4 parsed_1qwa 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -178.0 -138.0 . . 3 . O4' . 3 . C1' . 3 . N9 . 3 . C4 parsed_1qwa 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -138.0 . . 4 . O4' . 4 . C1' . 4 . N1 . 4 . C2 parsed_1qwa 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -178.0 -138.0 . . 5 . O4' . 5 . C1' . 5 . N9 . 5 . C4 parsed_1qwa 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -138.0 . . 6 . O4' . 6 . C1' . 6 . N1 . 6 . C2 parsed_1qwa 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -138.0 . . 7 . O4' . 7 . C1' . 7 . N1 . 7 . C2 parsed_1qwa 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -138.0 . . 8 . O4' . 8 . C1' . 8 . N1 . 8 . C2 parsed_1qwa 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 9 . O4' . 9 . C1' . 9 . N1 . 9 . C2 parsed_1qwa 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 10 . O4' . 10 . C1' . 10 . N1 . 10 . C2 parsed_1qwa 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 11 . O4' . 11 . C1' . 11 . N1 . 11 . C2 parsed_1qwa 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 12 . O4' . 12 . C1' . 12 . N9 . 12 . C4 parsed_1qwa 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 13 . O4' . 13 . C1' . 13 . N9 . 13 . C4 parsed_1qwa 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 14 . O4' . 14 . C1' . 14 . N9 . 14 . C4 parsed_1qwa 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 15 . O4' . 15 . C1' . 15 . N1 . 15 . C2 parsed_1qwa 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 16 . O4' . 16 . C1' . 16 . N9 . 16 . C4 parsed_1qwa 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -138.0 . . 17 . O4' . 17 . C1' . 17 . N1 . 17 . C2 parsed_1qwa 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -178.0 -138.0 . . 18 . O4' . 18 . C1' . 18 . N9 . 18 . C4 parsed_1qwa 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -138.0 . . 19 . O4' . 19 . C1' . 19 . N1 . 19 . C2 parsed_1qwa 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -138.0 . . 20 . O4' . 20 . C1' . 20 . N1 . 20 . C2 parsed_1qwa 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -115.0 . . 21 . O4' . 21 . C1' . 21 . N1 . 21 . C2 parsed_1qwa 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 2 . P . 2 . O5' . 2 . C5' . 2 . C4' parsed_1qwa 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 3 . P . 3 . O5' . 3 . C5' . 3 . C4' parsed_1qwa 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 4 . P . 4 . O5' . 4 . C5' . 4 . C4' parsed_1qwa 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 5 . P . 5 . O5' . 5 . C5' . 5 . C4' parsed_1qwa 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 6 . P . 6 . O5' . 6 . C5' . 6 . C4' parsed_1qwa 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 7 . P . 7 . O5' . 7 . C5' . 7 . C4' parsed_1qwa 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 8 . P . 8 . O5' . 8 . C5' . 8 . C4' parsed_1qwa 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 9 . P . 9 . O5' . 9 . C5' . 9 . C4' parsed_1qwa 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 11 . P . 11 . O5' . 11 . C5' . 11 . C4' parsed_1qwa 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 240.0 . . 15 . P . 15 . O5' . 15 . C5' . 15 . C4' parsed_1qwa 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.0 150.0 . . 16 . P . 16 . O5' . 16 . C5' . 16 . C4' parsed_1qwa 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 17 . P . 17 . O5' . 17 . C5' . 17 . C4' parsed_1qwa 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 18 . P . 18 . O5' . 18 . C5' . 18 . C4' parsed_1qwa 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 19 . P . 19 . O5' . 19 . C5' . 19 . C4' parsed_1qwa 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 20 . P . 20 . O5' . 20 . C5' . 20 . C4' parsed_1qwa 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 21 . P . 21 . O5' . 21 . C5' . 21 . C4' parsed_1qwa 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 1 . C4' . 1 . C3' . 1 . O3' . 2 . P parsed_1qwa 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 2 . C4' . 2 . C3' . 2 . O3' . 3 . P parsed_1qwa 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 3 . C4' . 3 . C3' . 3 . O3' . 4 . P parsed_1qwa 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 4 . C4' . 4 . C3' . 4 . O3' . 5 . P parsed_1qwa 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 5 . C4' . 5 . C3' . 5 . O3' . 6 . P parsed_1qwa 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 6 . C4' . 6 . C3' . 6 . O3' . 7 . P parsed_1qwa 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 7 . C4' . 7 . C3' . 7 . O3' . 8 . P parsed_1qwa 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 8 . C4' . 8 . C3' . 8 . O3' . 9 . P parsed_1qwa 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -173.0 -113.0 . . 9 . C4' . 9 . C3' . 9 . O3' . 10 . P parsed_1qwa 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -128.0 -68.0 . . 10 . C4' . 10 . C3' . 10 . O3' . 11 . P parsed_1qwa 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.0 -70.0 . . 11 . C4' . 11 . C3' . 11 . O3' . 12 . P parsed_1qwa 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 12 . C4' . 12 . C3' . 12 . O3' . 13 . P parsed_1qwa 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -148.0 -88.0 . . 14 . C4' . 14 . C3' . 14 . O3' . 15 . P parsed_1qwa 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -157.0 -77.0 . . 15 . C4' . 15 . C3' . 15 . O3' . 16 . P parsed_1qwa 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 16 . C4' . 16 . C3' . 16 . O3' . 17 . P parsed_1qwa 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 17 . C4' . 17 . C3' . 17 . O3' . 18 . P parsed_1qwa 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 18 . C4' . 18 . C3' . 18 . O3' . 19 . P parsed_1qwa 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 19 . C4' . 19 . C3' . 19 . O3' . 20 . P parsed_1qwa 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -123.0 . . 20 . C4' . 20 . C3' . 20 . O3' . 21 . P parsed_1qwa 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 1 . O5' . 1 . C5' . 1 . C4' . 1 . C3' parsed_1qwa 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 2 . O5' . 2 . C5' . 2 . C4' . 2 . C3' parsed_1qwa 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 3 . O5' . 3 . C5' . 3 . C4' . 3 . C3' parsed_1qwa 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 4 . O5' . 4 . C5' . 4 . C4' . 4 . C3' parsed_1qwa 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 5 . O5' . 5 . C5' . 5 . C4' . 5 . C3' parsed_1qwa 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 6 . O5' . 6 . C5' . 6 . C4' . 6 . C3' parsed_1qwa 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 7 . O5' . 7 . C5' . 7 . C4' . 7 . C3' parsed_1qwa 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 8 . O5' . 8 . C5' . 8 . C4' . 8 . C3' parsed_1qwa 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 9 . O5' . 9 . C5' . 9 . C4' . 9 . C3' parsed_1qwa 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 14 . O5' . 14 . C5' . 14 . C4' . 14 . C3' parsed_1qwa 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 17 . O5' . 17 . C5' . 17 . C4' . 17 . C3' parsed_1qwa 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 18 . O5' . 18 . C5' . 18 . C4' . 18 . C3' parsed_1qwa 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 19 . O5' . 19 . C5' . 19 . C4' . 19 . C3' parsed_1qwa 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 20 . O5' . 20 . C5' . 20 . C4' . 20 . C3' parsed_1qwa 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24.0 84.0 . . 21 . O5' . 21 . C5' . 21 . C4' . 21 . C3' parsed_1qwa 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 "b2_xchidi.dihe{*all bases except G12 and loosely constrinaed to anti*}" 1 1 1 72 parsed_1qwa 1
2
;
{full anti range}
{-60 to -180}
;
5 57 6 23 parsed_1qwa 1
3
;
assign (resi 12 and name O5' )
(resi 12 and name C5' )
(resi 12 and name C4' )
(resi 12 and name C3' ) 1.0 180.0 30.0 2
assign (resi 13 and name O5' )
(resi 13 and name C5' )
(resi 13 and name C4' )
(resi 13 and name C3' ) 1.0 180.0 30.0 2
;
325 2 333 58 parsed_1qwa 1
stop_
save_
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