NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
474941 |
2kwg   |
16852 | cing | 2-parsed | STAR | dipolar coupling | 42 |
data_2kwg_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2kwg
_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_2kwg 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2kwg
_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 2kwg "Master copy" parsed_2kwg
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2kwg
_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 2kwg.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2kwg 1
1 2kwg.mr . . AMBER 2 unknown "Not applicable" "Not applicable" 0 parsed_2kwg 1
1 2kwg.mr . . AMBER 3 "dihedral angle" "Not applicable" "Not applicable" 216 parsed_2kwg 1
1 2kwg.mr . . AMBER 4 "dipolar coupling" "Not applicable" "Not applicable" 42 parsed_2kwg 1
1 2kwg.mr . . AMBER 5 distance NOE simple 0 parsed_2kwg 1
1 2kwg.mr . . AMBER 6 distance "hydrogen bond" simple 0 parsed_2kwg 1
1 2kwg.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2kwg 1
stop_
save_
save_AMBER_dipolar_coupling_4
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2kwg
_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 . . . . . . . . . . . . . . . . . -0.25 0.15 . . 2kwg_ambr001 1 FG5 F 2kwg_ambr001 1 FG5 H1' parsed_2kwg 1
2 . . . . . . . . . . . . . . . . . 3.57 3.97 . . 2kwg_ambr001 1 FG5 F 2kwg_ambr001 1 FG5 H2' parsed_2kwg 1
3 . . . . . . . . . . . . . . . . . -0.80 -0.40 . . 2kwg_ambr001 3 FG F 2kwg_ambr001 3 FG H1' parsed_2kwg 1
4 . . . . . . . . . . . . . . . . . -3.61 -3.21 . . 2kwg_ambr001 3 FG F 2kwg_ambr001 3 FG H2' parsed_2kwg 1
5 . . . . . . . . . . . . . . . . . -1.60 -1.20 . . 2kwg_ambr001 5 FA F 2kwg_ambr001 5 FA H1' parsed_2kwg 1
6 . . . . . . . . . . . . . . . . . 4.73 5.13 . . 2kwg_ambr001 5 FA F 2kwg_ambr001 5 FA H2' parsed_2kwg 1
7 . . . . . . . . . . . . . . . . . -1.63 -1.23 . . 2kwg_ambr001 7 FA F 2kwg_ambr001 7 FA H1' parsed_2kwg 1
8 . . . . . . . . . . . . . . . . . 1.95 2.35 . . 2kwg_ambr001 7 FA F 2kwg_ambr001 7 FA H2' parsed_2kwg 1
9 . . . . . . . . . . . . . . . . . -2.44 -2.04 . . 2kwg_ambr001 9 FA F 2kwg_ambr001 9 FA H1' parsed_2kwg 1
10 . . . . . . . . . . . . . . . . . 3.68 4.08 . . 2kwg_ambr001 9 FA F 2kwg_ambr001 9 FA H2' parsed_2kwg 1
11 . . . . . . . . . . . . . . . . . -1.07 -0.77 . . 2kwg_ambr001 11 FA F 2kwg_ambr001 11 FA H1' parsed_2kwg 1
12 . . . . . . . . . . . . . . . . . 3.66 4.06 . . 2kwg_ambr001 11 FA F 2kwg_ambr001 11 FA H2' parsed_2kwg 1
13 . . . . . . . . . . . . . . . . . -1.82 -1.42 . . 2kwg_ambr001 13 FU F 2kwg_ambr001 13 FU H1' parsed_2kwg 1
14 . . . . . . . . . . . . . . . . . 1.97 2.37 . . 2kwg_ambr001 13 FU F 2kwg_ambr001 13 FU H2' parsed_2kwg 1
15 . . . . . . . . . . . . . . . . . -1.31 -0.91 . . 2kwg_ambr001 15 FU F 2kwg_ambr001 15 FU H1' parsed_2kwg 1
16 . . . . . . . . . . . . . . . . . 0.49 0.89 . . 2kwg_ambr001 15 FU F 2kwg_ambr001 15 FU H2' parsed_2kwg 1
17 . . . . . . . . . . . . . . . . . -0.94 -0.54 . . 2kwg_ambr001 17 FC F 2kwg_ambr001 17 FC H1' parsed_2kwg 1
18 . . . . . . . . . . . . . . . . . 0.73 1.13 . . 2kwg_ambr001 17 FC F 2kwg_ambr001 17 FC H2' parsed_2kwg 1
19 . . . . . . . . . . . . . . . . . -3.22 -2.82 . . 2kwg_ambr001 19 FU F 2kwg_ambr001 19 FU H1' parsed_2kwg 1
20 . . . . . . . . . . . . . . . . . 3.16 3.56 . . 2kwg_ambr001 19 FU F 2kwg_ambr001 19 FU H2' parsed_2kwg 1
21 . . . . . . . . . . . . . . . . . -1.37 -0.97 . . 2kwg_ambr001 21 FU3 F 2kwg_ambr001 21 FU3 H1' parsed_2kwg 1
22 . . . . . . . . . . . . . . . . . 1.82 2.22 . . 2kwg_ambr001 21 FU3 F 2kwg_ambr001 21 FU3 H2' parsed_2kwg 1
23 . . . . . . . . . . . . . . . . . -0.29 0.11 . . 2kwg_ambr001 23 FU F 2kwg_ambr001 23 FU H1' parsed_2kwg 1
24 . . . . . . . . . . . . . . . . . 1.35 1.75 . . 2kwg_ambr001 23 FU F 2kwg_ambr001 23 FU H2' parsed_2kwg 1
25 . . . . . . . . . . . . . . . . . -0.27 0.13 . . 2kwg_ambr001 25 FA F 2kwg_ambr001 25 FA H1' parsed_2kwg 1
26 . . . . . . . . . . . . . . . . . 5.04 5.44 . . 2kwg_ambr001 25 FA F 2kwg_ambr001 25 FA H2' parsed_2kwg 1
27 . . . . . . . . . . . . . . . . . -1.21 -0.81 . . 2kwg_ambr001 27 FG F 2kwg_ambr001 27 FG H1' parsed_2kwg 1
28 . . . . . . . . . . . . . . . . . 2.31 2.71 . . 2kwg_ambr001 27 FG F 2kwg_ambr001 27 FG H2' parsed_2kwg 1
29 . . . . . . . . . . . . . . . . . -1.34 -0.94 . . 2kwg_ambr001 29 FA F 2kwg_ambr001 29 FA H1' parsed_2kwg 1
30 . . . . . . . . . . . . . . . . . 2.95 3.35 . . 2kwg_ambr001 29 FA F 2kwg_ambr001 29 FA H2' parsed_2kwg 1
31 . . . . . . . . . . . . . . . . . -1.82 -1.42 . . 2kwg_ambr001 31 FG F 2kwg_ambr001 31 FG H1' parsed_2kwg 1
32 . . . . . . . . . . . . . . . . . 1.80 2.20 . . 2kwg_ambr001 31 FG F 2kwg_ambr001 31 FG H2' parsed_2kwg 1
33 . . . . . . . . . . . . . . . . . -1.05 -0.65 . . 2kwg_ambr001 33 FA F 2kwg_ambr001 33 FA H1' parsed_2kwg 1
34 . . . . . . . . . . . . . . . . . 3.97 4.37 . . 2kwg_ambr001 33 FA F 2kwg_ambr001 33 FA H2' parsed_2kwg 1
35 . . . . . . . . . . . . . . . . . -1.52 -1.12 . . 2kwg_ambr001 35 FU F 2kwg_ambr001 35 FU H1' parsed_2kwg 1
36 . . . . . . . . . . . . . . . . . 3.81 4.21 . . 2kwg_ambr001 35 FU F 2kwg_ambr001 35 FU H2' parsed_2kwg 1
37 . . . . . . . . . . . . . . . . . -0.57 -0.17 . . 2kwg_ambr001 37 FA F 2kwg_ambr001 37 FA H1' parsed_2kwg 1
38 . . . . . . . . . . . . . . . . . 4.66 5.06 . . 2kwg_ambr001 37 FA F 2kwg_ambr001 37 FA H2' parsed_2kwg 1
39 . . . . . . . . . . . . . . . . . -2.12 -1.72 . . 2kwg_ambr001 39 FC F 2kwg_ambr001 39 FC H1' parsed_2kwg 1
40 . . . . . . . . . . . . . . . . . 2.34 2.74 . . 2kwg_ambr001 39 FC F 2kwg_ambr001 39 FC H2' parsed_2kwg 1
41 . . . . . . . . . . . . . . . . . -2.37 -1.97 . . 2kwg_ambr001 41 FU F 2kwg_ambr001 41 FU H1' parsed_2kwg 1
42 . . . . . . . . . . . . . . . . . 4.06 4.46 . . 2kwg_ambr001 41 FU F 2kwg_ambr001 41 FU H2' parsed_2kwg 1
stop_
loop_
_RDC_constraint_parse_err.ID
_RDC_constraint_parse_err.Content
_RDC_constraint_parse_err.Begin_line
_RDC_constraint_parse_err.Begin_column
_RDC_constraint_parse_err.End_line
_RDC_constraint_parse_err.End_column
_RDC_constraint_parse_err.Entry_ID
_RDC_constraint_parse_err.RDC_constraint_list_ID
1
;
&align
ndip=42, dcut=-1.0, gigj=42*29.3674,
dwt=42*0.20, dij=42*0,
s11=-15.000, s22=-10.000, s12=-5.000, s13=5.000, s23=-5.000,
;
1 2 4 62 parsed_2kwg 1
2 / 47 1 47 1 parsed_2kwg 1
stop_
save_
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