NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
41386 |
1x2s   |
cing | 2-parsed | STAR | dipolar coupling | 52 |
data_1x2s_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1x2s
_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_1x2s 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1x2s
_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 1x2s "Master copy" parsed_1x2s
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1x2s
_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 1x2s.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1x2s 1
1 1x2s.mr . . XPLOR/CNS 2 distance NOE simple 111 parsed_1x2s 1
1 1x2s.mr . . XPLOR/CNS 3 "dipolar coupling" "Not applicable" "Not applicable" 52 parsed_1x2s 1
1 1x2s.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1x2s 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_3
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_1x2s
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 3
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . 12.110 . . . . . 1 . C8 . 1 . H8 parsed_1x2s 1
2 . . . . . . . . . . . . . . . . 7.498 . . . . . 2 . C8 . 2 . H8 parsed_1x2s 1
3 . . . . . . . . . . . . . . . . 11.089 . . . . . 2 . C2 . 2 . H2 parsed_1x2s 1
4 . . . . . . . . . . . . . . . . 3.527 . . . . . 3 . C5 . 3 . H5 parsed_1x2s 1
5 . . . . . . . . . . . . . . . . 11.912 . . . . . 4 . C6 . 4 . H6 parsed_1x2s 1
6 . . . . . . . . . . . . . . . . 13.355 . . . . . 6 . C6 . 6 . H6 parsed_1x2s 1
7 . . . . . . . . . . . . . . . . 10.151 . . . . . 7 . C8 . 7 . H8 parsed_1x2s 1
8 . . . . . . . . . . . . . . . . 12.218 . . . . . 7 . C2 . 7 . H2 parsed_1x2s 1
9 . . . . . . . . . . . . . . . . 13.497 . . . . . 8 . C6 . 8 . H6 parsed_1x2s 1
10 . . . . . . . . . . . . . . . . 13.526 . . . . . 8 . C5 . 8 . H5 parsed_1x2s 1
11 . . . . . . . . . . . . . . . . 13.279 . . . . . 9 . C8 . 9 . H8 parsed_1x2s 1
12 . . . . . . . . . . . . . . . . 7.313 . . . . . 9 . C2 . 9 . H2 parsed_1x2s 1
13 . . . . . . . . . . . . . . . . 9.298 . . . . . 10 . C8 . 10 . H8 parsed_1x2s 1
14 . . . . . . . . . . . . . . . . 10.96 . . . . . 11 . C6 . 11 . H6 parsed_1x2s 1
15 . . . . . . . . . . . . . . . . 2.779 . . . . . 12 . C6 . 12 . H6 parsed_1x2s 1
16 . . . . . . . . . . . . . . . . 6.079 . . . . . 12 . C5 . 12 . H5 parsed_1x2s 1
17 . . . . . . . . . . . . . . . . 12.110 . . . . . 13 . C8 . 13 . H8 parsed_1x2s 1
18 . . . . . . . . . . . . . . . . 7.498 . . . . . 14 . C8 . 14 . H8 parsed_1x2s 1
19 . . . . . . . . . . . . . . . . 11.089 . . . . . 14 . C2 . 14 . H2 parsed_1x2s 1
20 . . . . . . . . . . . . . . . . 3.527 . . . . . 15 . C5 . 15 . H5 parsed_1x2s 1
21 . . . . . . . . . . . . . . . . 11.912 . . . . . 16 . C6 . 16 . H6 parsed_1x2s 1
22 . . . . . . . . . . . . . . . . 13.355 . . . . . 18 . C6 . 18 . H6 parsed_1x2s 1
23 . . . . . . . . . . . . . . . . 10.151 . . . . . 19 . C8 . 19 . H8 parsed_1x2s 1
24 . . . . . . . . . . . . . . . . 12.218 . . . . . 19 . C2 . 19 . H2 parsed_1x2s 1
25 . . . . . . . . . . . . . . . . 13.497 . . . . . 20 . C6 . 20 . H6 parsed_1x2s 1
26 . . . . . . . . . . . . . . . . 13.526 . . . . . 20 . C5 . 20 . H5 parsed_1x2s 1
27 . . . . . . . . . . . . . . . . 13.279 . . . . . 21 . C8 . 21 . H8 parsed_1x2s 1
28 . . . . . . . . . . . . . . . . 7.313 . . . . . 21 . C2 . 21 . H2 parsed_1x2s 1
29 . . . . . . . . . . . . . . . . 9.298 . . . . . 22 . C8 . 22 . H8 parsed_1x2s 1
30 . . . . . . . . . . . . . . . . 10.96 . . . . . 23 . C6 . 23 . H6 parsed_1x2s 1
31 . . . . . . . . . . . . . . . . 2.779 . . . . . 24 . C6 . 24 . H6 parsed_1x2s 1
32 . . . . . . . . . . . . . . . . 6.079 . . . . . 24 . C5 . 24 . H5 parsed_1x2s 1
33 . . . . . . . . . . . . . . . . 5.220 . . . . . 1 . C1' . 1 . H1' parsed_1x2s 1
34 . . . . . . . . . . . . . . . . 5.847 . . . . . 2 . C1' . 2 . H1' parsed_1x2s 1
35 . . . . . . . . . . . . . . . . 8.217 . . . . . 4 . C1' . 4 . H1' parsed_1x2s 1
36 . . . . . . . . . . . . . . . . 9.343 . . . . . 7 . C1' . 7 . H1' parsed_1x2s 1
37 . . . . . . . . . . . . . . . . 7.561 . . . . . 8 . C1' . 8 . H1' parsed_1x2s 1
38 . . . . . . . . . . . . . . . . 9.811 . . . . . 9 . C1' . 9 . H1' parsed_1x2s 1
39 . . . . . . . . . . . . . . . . 5.786 . . . . . 10 . C1' . 10 . H1' parsed_1x2s 1
40 . . . . . . . . . . . . . . . . 2.116 . . . . . 12 . C1' . 12 . H1' parsed_1x2s 1
41 . . . . . . . . . . . . . . . . 5.220 . . . . . 13 . C1' . 13 . H1' parsed_1x2s 1
42 . . . . . . . . . . . . . . . . 5.847 . . . . . 14 . C1' . 14 . H1' parsed_1x2s 1
43 . . . . . . . . . . . . . . . . 8.217 . . . . . 16 . C1' . 16 . H1' parsed_1x2s 1
44 . . . . . . . . . . . . . . . . 9.343 . . . . . 19 . C1' . 19 . H1' parsed_1x2s 1
45 . . . . . . . . . . . . . . . . 7.561 . . . . . 20 . C1' . 20 . H1' parsed_1x2s 1
46 . . . . . . . . . . . . . . . . 9.811 . . . . . 21 . C1' . 21 . H1' parsed_1x2s 1
47 . . . . . . . . . . . . . . . . 5.786 . . . . . 22 . C1' . 22 . H1' parsed_1x2s 1
48 . . . . . . . . . . . . . . . . 2.116 . . . . . 24 . C1' . 24 . H1' parsed_1x2s 1
49 . . . . . . . . . . . . . . . . 3.762 . . . . . 1 . C4' . 1 . H4' parsed_1x2s 1
50 . . . . . . . . . . . . . . . . 3.762 . . . . . 13 . C4' . 13 . H4' parsed_1x2s 1
51 . . . . . . . . . . . . . . . . 1.496 . . . . . 12 . C4' . 12 . H4' parsed_1x2s 1
52 . . . . . . . . . . . . . . . . 1.496 . . . . . 24 . C4' . 24 . H4' parsed_1x2s 1
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1
;
!ADN avec PF1, programme de xwinnmr pour les de RDC
!C-H region aromatique
;
2 1 3 24 parsed_1x2s 1
2
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 3 and name C6 )
( resid 3 and name H6 ) 11.135 2.500
;
28 1 33 97 parsed_1x2s 1
3
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 5 and name C8 )
( resid 5 and name H8 ) 2.472 2.500
;
51 1 56 81 parsed_1x2s 1
4
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 15 and name C6 )
( resid 15 and name H6 ) 11.135 2.500
;
167 1 172 71 parsed_1x2s 1
5
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 17 and name C8 )
( resid 17 and name H8 ) 2.472 2.500
;
194 1 199 74 parsed_1x2s 1
6
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 3 and name C1' )
( resid 3 and name H1' ) -1.134 2.500
;
302 1 307 64 parsed_1x2s 1
7
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 5 and name C1' )
( resid 5 and name H1' ) 4.865 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 6 and name C1' )
( resid 6 and name H1' ) 5.248 2.500
;
316 1 328 63 parsed_1x2s 1
8
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 11 and name C1' )
( resid 11 and name H1' ) 3.08 2.500
;
359 1 364 56 parsed_1x2s 1
9
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 15 and name C1' )
( resid 15 and name H1' ) -1.134 2.500
;
388 1 393 64 parsed_1x2s 1
10
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 17 and name C1' )
( resid 17 and name H1' ) 4.865 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 18 and name C1' )
( resid 18 and name H1' ) 5.248 2.500
;
402 1 414 61 parsed_1x2s 1
11
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 23 and name C1' )
( resid 23 and name H1' ) 3.08 2.500
;
445 1 450 54 parsed_1x2s 1
12
;
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 2 and name C4' )
( resid 2 and name H4' ) -0.569 3.000
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 14 and name C4' )
( resid 14 and name H4' ) -0.569 3.000
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 3 and name C4' )
( resid 3 and name H4' ) -4.952 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 15 and name C4' )
( resid 15 and name H4' ) -4.952 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 5 and name C4' )
( resid 5 and name H4' ) 4.573 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 17 and name C4' )
( resid 17 and name H4' ) 4.573 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 8 and name C4' )
( resid 8 and name H4' ) 6.888 2.500
assign ( resid 25 and name OO )
( resid 25 and name Z )
( resid 25 and name X )
( resid 25 and name Y )
( resid 20 and name C4' )
( resid 20 and name H4' ) 6.888 2.500
;
474 1 535 55 parsed_1x2s 1
stop_
save_
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