NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
53422 |
2rlu   |
cing | 2-parsed | STAR | dihedral angle | 63 |
data_2rlu_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2rlu
_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_2rlu 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2rlu
_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 2rlu "Master copy" parsed_2rlu
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2rlu
_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 2rlu.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2rlu 1
1 2rlu.mr . . XPLOR/CNS 2 distance NOE simple 173 parsed_2rlu 1
1 2rlu.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 40 parsed_2rlu 1
1 2rlu.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 63 parsed_2rlu 1
1 2rlu.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2rlu 1
1 2rlu.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2rlu 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2rlu
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 1 . O5' . 1 . C4' . 1 . C4' . 1 . C3' parsed_2rlu 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 1 . C4' . 1 . C3' . 1 . O3' . 2 . P parsed_2rlu 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 1 . C3' . 1 . O3' . 2 . P . 2 . O5' parsed_2rlu 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 1 . O3' . 2 . P . 2 . O5' . 2 . C5' parsed_2rlu 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 2 . P . 2 . O5' . 2 . C5' . 2 . C4' parsed_2rlu 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 2 . O5' . 2 . C4' . 2 . C4' . 2 . C3' parsed_2rlu 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 2 . C4' . 2 . C3' . 2 . O3' . 3 . P parsed_2rlu 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 2 . C3' . 2 . O3' . 3 . P . 3 . O5' parsed_2rlu 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 2 . O3' . 3 . P . 3 . O5' . 3 . C5' parsed_2rlu 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 3 . P . 3 . O5' . 3 . C5' . 3 . C4' parsed_2rlu 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 3 . O5' . 3 . C4' . 3 . C4' . 3 . C3' parsed_2rlu 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 3 . C4' . 3 . C3' . 3 . O3' . 4 . P parsed_2rlu 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 3 . C3' . 3 . O3' . 4 . P . 4 . O5' parsed_2rlu 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 3 . O3' . 4 . P . 4 . O5' . 4 . C5' parsed_2rlu 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 4 . P . 4 . O5' . 4 . C5' . 4 . C4' parsed_2rlu 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 4 . O5' . 4 . C4' . 4 . C4' . 4 . C3' parsed_2rlu 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 4 . C4' . 4 . C3' . 4 . O3' . 5 . P parsed_2rlu 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 4 . C3' . 4 . O3' . 5 . P . 5 . O5' parsed_2rlu 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 4 . O3' . 5 . P . 5 . O5' . 5 . C5' parsed_2rlu 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 5 . P . 5 . O5' . 5 . C5' . 5 . C4' parsed_2rlu 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 5 . O5' . 5 . C4' . 5 . C4' . 5 . C3' parsed_2rlu 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 5 . C4' . 5 . C3' . 5 . O3' . 6 . P parsed_2rlu 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 5 . C3' . 5 . O3' . 6 . P . 6 . O5' parsed_2rlu 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 5 . O3' . 6 . P . 6 . O5' . 6 . C5' parsed_2rlu 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 6 . P . 6 . O5' . 6 . C5' . 6 . C4' parsed_2rlu 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 6 . O5' . 6 . C4' . 6 . C4' . 6 . C3' parsed_2rlu 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 6 . C4' . 6 . C3' . 6 . O3' . 7 . P parsed_2rlu 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 6 . C3' . 6 . O3' . 7 . P . 7 . O5' parsed_2rlu 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 6 . O3' . 7 . P . 7 . O5' . 7 . C5' parsed_2rlu 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 7 . P . 7 . O5' . 7 . C5' . 7 . C4' parsed_2rlu 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 7 . O5' . 7 . C4' . 7 . C4' . 7 . C3' parsed_2rlu 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 13 . P . 13 . O5' . 13 . C5' . 13 . C4' parsed_2rlu 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 13 . O5' . 13 . C4' . 13 . C4' . 13 . C3' parsed_2rlu 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 13 . C4' . 13 . C3' . 13 . O3' . 14 . P parsed_2rlu 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 13 . C3' . 13 . O3' . 14 . P . 14 . O5' parsed_2rlu 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 13 . O3' . 14 . P . 14 . O5' . 14 . C5' parsed_2rlu 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 14 . P . 14 . O5' . 14 . C5' . 14 . C4' parsed_2rlu 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 14 . O5' . 14 . C4' . 14 . C4' . 14 . C3' parsed_2rlu 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 14 . C4' . 14 . C3' . 14 . O3' . 15 . P parsed_2rlu 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 14 . C3' . 14 . O3' . 15 . P . 15 . O5' parsed_2rlu 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 14 . O3' . 15 . P . 15 . O5' . 15 . C5' parsed_2rlu 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 15 . P . 15 . O5' . 15 . C5' . 15 . C4' parsed_2rlu 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 15 . O5' . 15 . C4' . 15 . C4' . 15 . C3' parsed_2rlu 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 15 . C4' . 15 . C3' . 15 . O3' . 16 . P parsed_2rlu 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 15 . C3' . 15 . O3' . 16 . P . 16 . O5' parsed_2rlu 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 15 . O3' . 16 . P . 16 . O5' . 16 . C5' parsed_2rlu 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 16 . P . 16 . O5' . 16 . C5' . 16 . C4' parsed_2rlu 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 16 . O5' . 16 . C4' . 16 . C4' . 16 . C3' parsed_2rlu 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 16 . C4' . 16 . C3' . 16 . O3' . 17 . P parsed_2rlu 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 16 . C3' . 16 . O3' . 17 . P . 17 . O5' parsed_2rlu 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 16 . O3' . 17 . P . 17 . O5' . 17 . C5' parsed_2rlu 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 17 . P . 17 . O5' . 17 . C5' . 17 . C4' parsed_2rlu 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 17 . O5' . 17 . C4' . 17 . C4' . 17 . C3' parsed_2rlu 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 17 . C4' . 17 . C3' . 17 . O3' . 18 . P parsed_2rlu 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 17 . C3' . 17 . O3' . 18 . P . 18 . O5' parsed_2rlu 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 17 . O3' . 18 . P . 18 . O5' . 18 . C5' parsed_2rlu 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 18 . P . 18 . O5' . 18 . C5' . 18 . C4' parsed_2rlu 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 18 . O5' . 18 . C4' . 18 . C4' . 18 . C3' parsed_2rlu 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -122.0 . . 18 . C4' . 18 . C3' . 18 . O3' . 19 . P parsed_2rlu 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . . 18 . C3' . 18 . O3' . 19 . P . 19 . O5' parsed_2rlu 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . . 18 . O3' . 19 . P . 19 . O5' . 19 . C5' parsed_2rlu 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 19 . P . 19 . O5' . 19 . C5' . 19 . C4' parsed_2rlu 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17.0 77.0 . . 19 . O5' . 19 . C4' . 19 . C4' . 19 . C3' parsed_2rlu 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
;
dihedral angles for SECIS - MT hairpin
alpha 1.0 -62.0 30.0 2 n O5' --> n C5'
beta 1.0 -180.0 30.0 2 n C5' --> n C4'
gamma 1.0 47.0 30.0 2 n C4' --> n C3'
epsilon 1.0 -152.0 30.0 2 n O3' --> (n+1) P
zeta 1.0 -74.0 30.0 2 (n+1) P --> (n+1) O5'
assign (resid 0 and name O3') (resid 1 and name P)
(resid 1 and name O5') (resid 1 and name C5') 1.0 -62.0 30.0 2
assign (resid 1 and name P) (resid 1 and name O5')
(resid 1 and name C5') (resid 1 and name C4') 1.0 -180.0 30.0 2
;
1 1 12 66 parsed_2rlu 1
2
;
assign (resid 7 and name C4') (resid 7 and name C3')
(resid 7 and name O3') (resid 8 and name P) 1.0 -152.0 30.0 2
assign (resid 7 and name C3') (resid 7 and name O3')
(resid 8 and name P) (resid 8 and name O5') 1.0 -74.0 30.0 2
assign (resid 12 and name O3') (resid 13 and name P)
(resid 13 and name O5') (resid 13 and name C5') 1.0 -62.0 30.0 2
;
81 1 87 67 parsed_2rlu 1
3
;
assign (resid 19 and name C4') (resid 19 and name C3')
(resid 19 and name O3') (resid 20 and name P) 1.0 -152.0 30.0 2
assign (resid 19 and name C3') (resid 19 and name O3')
(resid 20 and name P) (resid 20 and name O5') 1.0 -74.0 30.0 2
;
158 1 161 65 parsed_2rlu 1
stop_
save_
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