NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
52934 |
2oed   |
cing | 2-parsed | STAR | dipolar coupling | 43 |
data_2oed_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2oed
_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_2oed 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2oed
_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 2oed "Master copy" parsed_2oed
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2oed
_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 2oed.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . n/a 2 protocol "structure calculation" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 34 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 4 "dipolar coupling" "Not applicable" "Not applicable" 43 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 5 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 6 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 7 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 8 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 9 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 10 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 11 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 12 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 13 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 14 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 15 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 16 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 17 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 18 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . XPLOR/CNS 19 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2oed 1
1 2oed.mr . . "MR format" 20 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2oed 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_4
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2oed
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 4
_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 . . . . . . . . . . . . . . . . -1.579 -1.779 -1.379 . . GB3N 2 . C GB3N 2 . CA parsed_2oed 1
2 . . . . . . . . . . . . . . . . -3.240 -3.440 -3.040 . . GB3N 3 . C GB3N 3 . CA parsed_2oed 1
3 . . . . . . . . . . . . . . . . -0.906 -1.106 -0.706 . . GB3N 4 . C GB3N 4 . CA parsed_2oed 1
4 . . . . . . . . . . . . . . . . -3.766 -3.966 -3.566 . . GB3N 5 . C GB3N 5 . CA parsed_2oed 1
5 . . . . . . . . . . . . . . . . -0.942 -1.142 -0.742 . . GB3N 6 . C GB3N 6 . CA parsed_2oed 1
6 . . . . . . . . . . . . . . . . -5.069 -5.269 -4.869 . . GB3N 7 . C GB3N 7 . CA parsed_2oed 1
7 . . . . . . . . . . . . . . . . -0.653 -0.853 -0.453 . . GB3N 8 . C GB3N 8 . CA parsed_2oed 1
8 . . . . . . . . . . . . . . . . -5.592 -5.792 -5.392 . . GB3N 9 . C GB3N 9 . CA parsed_2oed 1
9 . . . . . . . . . . . . . . . . 2.284 2.084 2.484 . . GB3N 12 . C GB3N 12 . CA parsed_2oed 1
10 . . . . . . . . . . . . . . . . -2.267 -2.467 -2.067 . . GB3N 13 . C GB3N 13 . CA parsed_2oed 1
11 . . . . . . . . . . . . . . . . -3.154 -3.354 -2.954 . . GB3N 14 . C GB3N 14 . CA parsed_2oed 1
12 . . . . . . . . . . . . . . . . -1.073 -1.273 -0.873 . . GB3N 15 . C GB3N 15 . CA parsed_2oed 1
13 . . . . . . . . . . . . . . . . -2.778 -2.978 -2.578 . . GB3N 16 . C GB3N 16 . CA parsed_2oed 1
14 . . . . . . . . . . . . . . . . -1.404 -1.604 -1.204 . . GB3N 17 . C GB3N 17 . CA parsed_2oed 1
15 . . . . . . . . . . . . . . . . 1.123 0.923 1.323 . . GB3N 19 . C GB3N 19 . CA parsed_2oed 1
16 . . . . . . . . . . . . . . . . 3.047 2.847 3.247 . . GB3N 21 . C GB3N 21 . CA parsed_2oed 1
17 . . . . . . . . . . . . . . . . -6.355 -6.555 -6.155 . . GB3N 22 . C GB3N 22 . CA parsed_2oed 1
18 . . . . . . . . . . . . . . . . 1.469 1.269 1.669 . . GB3N 23 . C GB3N 23 . CA parsed_2oed 1
19 . . . . . . . . . . . . . . . . 2.827 2.627 3.027 . . GB3N 27 . C GB3N 27 . CA parsed_2oed 1
20 . . . . . . . . . . . . . . . . 3.352 3.152 3.552 . . GB3N 28 . C GB3N 28 . CA parsed_2oed 1
21 . . . . . . . . . . . . . . . . -5.988 -6.188 -5.788 . . GB3N 29 . C GB3N 29 . CA parsed_2oed 1
22 . . . . . . . . . . . . . . . . -1.041 -1.241 -0.841 . . GB3N 30 . C GB3N 30 . CA parsed_2oed 1
23 . . . . . . . . . . . . . . . . 3.967 3.767 4.167 . . GB3N 31 . C GB3N 31 . CA parsed_2oed 1
24 . . . . . . . . . . . . . . . . -0.380 -0.580 -0.180 . . GB3N 32 . C GB3N 32 . CA parsed_2oed 1
25 . . . . . . . . . . . . . . . . -6.058 -6.258 -5.858 . . GB3N 33 . C GB3N 33 . CA parsed_2oed 1
26 . . . . . . . . . . . . . . . . 1.194 0.994 1.394 . . GB3N 34 . C GB3N 34 . CA parsed_2oed 1
27 . . . . . . . . . . . . . . . . 3.851 3.651 4.051 . . GB3N 35 . C GB3N 35 . CA parsed_2oed 1
28 . . . . . . . . . . . . . . . . -3.454 -3.654 -3.254 . . GB3N 36 . C GB3N 36 . CA parsed_2oed 1
29 . . . . . . . . . . . . . . . . -3.213 -3.413 -3.013 . . GB3N 37 . C GB3N 37 . CA parsed_2oed 1
30 . . . . . . . . . . . . . . . . 3.026 2.826 3.226 . . GB3N 38 . C GB3N 38 . CA parsed_2oed 1
31 . . . . . . . . . . . . . . . . -1.931 -2.131 -1.731 . . GB3N 42 . C GB3N 42 . CA parsed_2oed 1
32 . . . . . . . . . . . . . . . . 3.132 2.932 3.332 . . GB3N 43 . C GB3N 43 . CA parsed_2oed 1
33 . . . . . . . . . . . . . . . . -2.915 -3.115 -2.715 . . GB3N 44 . C GB3N 44 . CA parsed_2oed 1
34 . . . . . . . . . . . . . . . . 2.879 2.679 3.079 . . GB3N 45 . C GB3N 45 . CA parsed_2oed 1
35 . . . . . . . . . . . . . . . . 2.031 1.831 2.231 . . GB3N 47 . C GB3N 47 . CA parsed_2oed 1
36 . . . . . . . . . . . . . . . . 4.071 3.871 4.271 . . GB3N 48 . C GB3N 48 . CA parsed_2oed 1
37 . . . . . . . . . . . . . . . . 2.542 2.342 2.742 . . GB3N 49 . C GB3N 49 . CA parsed_2oed 1
38 . . . . . . . . . . . . . . . . -1.149 -1.349 -0.949 . . GB3N 50 . C GB3N 50 . CA parsed_2oed 1
39 . . . . . . . . . . . . . . . . 1.065 0.865 1.265 . . GB3N 51 . C GB3N 51 . CA parsed_2oed 1
40 . . . . . . . . . . . . . . . . -4.706 -4.906 -4.506 . . GB3N 52 . C GB3N 52 . CA parsed_2oed 1
41 . . . . . . . . . . . . . . . . 1.505 1.305 1.705 . . GB3N 53 . C GB3N 53 . CA parsed_2oed 1
42 . . . . . . . . . . . . . . . . -5.869 -6.069 -5.669 . . GB3N 54 . C GB3N 54 . CA parsed_2oed 1
43 . . . . . . . . . . . . . . . . -0.263 -0.463 -0.063 . . GB3N 55 . C GB3N 55 . CA parsed_2oed 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
;
RDCs in 5 media are below, the ones that are commented out are
affected by dynamics and were excluded from the structure calculation
medium A
rcds_A_CAC.dat
;
2 1 7 17 parsed_2oed 1
2
;
assign ( resi 501 and name OO )
( resi 501 and name Z )
( resi 501 and name X )
( resi 501 and name Y )
( segi GB3N and resi 10 and name C )
( segi GB3N and resi 10 and name CA ) 3.795 0.20 0.20 1
assign ( resi 501 and name OO )
( resi 501 and name Z )
( resi 501 and name X )
( resi 501 and name Y )
( segi GB3N and resi 11 and name C )
( segi GB3N and resi 11 and name CA ) -2.830 0.20 0.20 1
assign ( resi 501 and name OO )
( resi 501 and name Z )
( resi 501 and name X )
( resi 501 and name Y )
( segi GB3N and resi 24 and name C )
( segi GB3N and resi 24 and name CA ) 3.502 0.20 0.20 1
assign ( resi 501 and name OO )
( resi 501 and name Z )
( resi 501 and name X )
( resi 501 and name Y )
( segi GB3N and resi 25 and name C )
( segi GB3N and resi 25 and name CA ) -2.526 0.20 0.20 1
assign ( resi 501 and name OO )
( resi 501 and name Z )
( resi 501 and name X )
( resi 501 and name Y )
( segi GB3N and resi 26 and name C )
( segi GB3N and resi 26 and name CA ) -2.976 0.20 0.20 1
assign ( resi 501 and name OO )
( resi 501 and name Z )
( resi 501 and name X )
( resi 501 and name Y )
( segi GB3N and resi 39 and name C )
( segi GB3N and resi 39 and name CA ) 1.869 0.20 0.20 1
assign ( resi 501 and name OO )
( resi 501 and name Z )
( resi 501 and name X )
( resi 501 and name Y )
( segi GB3N and resi 40 and name C )
( segi GB3N and resi 40 and name CA ) 1.813 0.20 0.20 1
assign ( resi 501 and name OO )
( resi 501 and name Z )
( resi 501 and name X )
( resi 501 and name Y )
( segi GB3N and resi 41 and name C )
( segi GB3N and resi 41 and name CA ) 0.338 0.20 0.20 1
;
309 1 309 1 parsed_2oed 1
stop_
save_
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