NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
556356 |
2lwh   |
18626 | cing | 2-parsed | STAR | dipolar coupling | 39 |
data_2lwh_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lwh
_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_2lwh 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lwh
_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 2lwh "Master copy" parsed_2lwh
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lwh
_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 2lwh.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lwh 1
1 2lwh.mr . . AMBER 2 distance NOE simple 466 parsed_2lwh 1
1 2lwh.mr . . AMBER 3 "dipolar coupling" "Not applicable" "Not applicable" 39 parsed_2lwh 1
1 2lwh.mr . . PDB 4 coordinate initial "Not applicable" 0 parsed_2lwh 1
1 2lwh.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lwh 1
stop_
save_
save_AMBER_dipolar_coupling_3
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2lwh
_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 . . . . . . . . . . . . . . . . . 5 7 . . 2lwh_ambr001 3 DA C1' 2lwh_ambr001 3 DA H1' parsed_2lwh 1
2 . . . . . . . . . . . . . . . . . 5.5 8.5 . . 2lwh_ambr002 1 DG5 C8 2lwh_ambr002 1 DG5 H8 parsed_2lwh 1
3 . . . . . . . . . . . . . . . . . -2 2 . . 2lwh_ambr001 4 DT C4' 2lwh_ambr001 4 DT H4' parsed_2lwh 1
4 . . . . . . . . . . . . . . . . . 3 7 . . 2lwh_ambr001 4 DT C6 2lwh_ambr001 4 DT H6 parsed_2lwh 1
5 . . . . . . . . . . . . . . . . . 3.5 7.5 . . 2lwh_ambr001 6 DT C6 2lwh_ambr001 6 DT H6 parsed_2lwh 1
6 . . . . . . . . . . . . . . . . . 4.5 8.5 . . 2lwh_ambr001 6 DT C3' 2lwh_ambr001 6 DT H3' parsed_2lwh 1
7 . . . . . . . . . . . . . . . . . 3 5 . . 2lwh_ambr001 7 DA C8 2lwh_ambr001 7 DA H8 parsed_2lwh 1
8 . . . . . . . . . . . . . . . . . 4 7 . . 2lwh_ambr001 7 DA C2 2lwh_ambr001 7 DA H2 parsed_2lwh 1
9 . . . . . . . . . . . . . . . . . -0.7 2.3 . . 2lwh_ambr001 8 DT C6 2lwh_ambr001 8 DT H6 parsed_2lwh 1
10 . . . . . . . . . . . . . . . . . 0 3 . . 2lwh_ambr001 9 DC C6 2lwh_ambr001 9 DC H6 parsed_2lwh 1
11 . . . . . . . . . . . . . . . . . 2.5 5.5 . . 2lwh_ambr001 9 DC C5 2lwh_ambr001 9 DC H5 parsed_2lwh 1
12 . . . . . . . . . . . . . . . . . 1.5 5.5 . . 2lwh_ambr001 10 DC3 C5 2lwh_ambr001 10 DC3 H5 parsed_2lwh 1
13 . . . . . . . . . . . . . . . . . 3 5 . . 2lwh_ambr002 3 DA C1' 2lwh_ambr002 3 DA H1' parsed_2lwh 1
14 . . . . . . . . . . . . . . . . . 5.5 8.5 . . 2lwh_ambr001 1 DG5 C8 2lwh_ambr001 1 DG5 H8 parsed_2lwh 1
15 . . . . . . . . . . . . . . . . . 5.5 8.5 . . 2lwh_ambr002 3 DA C2 2lwh_ambr002 3 DA H2 parsed_2lwh 1
16 . . . . . . . . . . . . . . . . . -0.5 2.5 . . 2lwh_ambr002 4 DT C4' 2lwh_ambr002 4 DT H4' parsed_2lwh 1
17 . . . . . . . . . . . . . . . . . -0.5 2.5 . . 2lwh_ambr002 4 DT C6 2lwh_ambr002 4 DT H6 parsed_2lwh 1
18 . . . . . . . . . . . . . . . . . 3.1 7.1 . . 2lwh_ambr001 10 DC3 C6 2lwh_ambr001 10 DC3 H6 parsed_2lwh 1
19 . . . . . . . . . . . . . . . . . 3.1 7.1 . . 2lwh_ambr002 10 DC3 C6 2lwh_ambr002 10 DC3 H6 parsed_2lwh 1
20 . . . . . . . . . . . . . . . . . -0.5 2.5 . . 2lwh_ambr002 7 DA C8 2lwh_ambr002 7 DA H8 parsed_2lwh 1
21 . . . . . . . . . . . . . . . . . 4 6 . . 2lwh_ambr002 7 DA C2 2lwh_ambr002 7 DA H2 parsed_2lwh 1
22 . . . . . . . . . . . . . . . . . 3.6 6.6 . . 2lwh_ambr002 8 DT C6 2lwh_ambr002 8 DT H6 parsed_2lwh 1
23 . . . . . . . . . . . . . . . . . -1.5 1.5 . . 2lwh_ambr002 9 DC C6 2lwh_ambr002 9 DC H6 parsed_2lwh 1
24 . . . . . . . . . . . . . . . . . 1.5 4.5 . . 2lwh_ambr002 9 DC C5 2lwh_ambr002 9 DC H5 parsed_2lwh 1
25 . . . . . . . . . . . . . . . . . -0.5 3.5 . . 2lwh_ambr002 10 DC3 C5 2lwh_ambr002 10 DC3 H5 parsed_2lwh 1
26 . . . . . . . . . . . . . . . . . -3 0 . . 2lwh_ambr003 1 net C14 2lwh_ambr003 1 net H13 parsed_2lwh 1
27 . . . . . . . . . . . . . . . . . -3.5 -1.5 . . 2lwh_ambr003 1 net C16 2lwh_ambr003 1 net H15 parsed_2lwh 1
28 . . . . . . . . . . . . . . . . . 3 6 . . 2lwh_ambr003 1 net C13 2lwh_ambr003 1 net H12 parsed_2lwh 1
29 . . . . . . . . . . . . . . . . . 0.5 2.5 . . 2lwh_ambr003 1 net C15 2lwh_ambr003 1 net H14 parsed_2lwh 1
30 . . . . . . . . . . . . . . . . . 2 5 . . 2lwh_ambr001 1 DG5 C1' 2lwh_ambr001 1 DG5 H1' parsed_2lwh 1
31 . . . . . . . . . . . . . . . . . 2 5 . . 2lwh_ambr002 1 DG5 C1' 2lwh_ambr002 1 DG5 H1' parsed_2lwh 1
32 . . . . . . . . . . . . . . . . . -0.2 2.8 . . 2lwh_ambr001 10 DC3 C3' 2lwh_ambr001 10 DC3 H3' parsed_2lwh 1
33 . . . . . . . . . . . . . . . . . -0.2 2.8 . . 2lwh_ambr002 10 DC3 C3' 2lwh_ambr002 10 DC3 H3' parsed_2lwh 1
34 . . . . . . . . . . . . . . . . . -2.9 0.1 . . 2lwh_ambr001 1 DG5 C4' 2lwh_ambr001 1 DG5 H4' parsed_2lwh 1
35 . . . . . . . . . . . . . . . . . -2.9 0.1 . . 2lwh_ambr002 1 DG5 C4' 2lwh_ambr002 1 DG5 H4' parsed_2lwh 1
36 . . . . . . . . . . . . . . . . . -0.6 2.4 . . 2lwh_ambr001 2 DG C4' 2lwh_ambr001 2 DG H4' parsed_2lwh 1
37 . . . . . . . . . . . . . . . . . -0.6 2.4 . . 2lwh_ambr002 2 DG C4' 2lwh_ambr002 2 DG H4' parsed_2lwh 1
38 . . . . . . . . . . . . . . . . . 1.2 4.2 . . 2lwh_ambr001 10 DC3 C4' 2lwh_ambr001 10 DC3 H4' parsed_2lwh 1
39 . . . . . . . . . . . . . . . . . 1.2 4.2 . . 2lwh_ambr002 10 DC3 C4' 2lwh_ambr002 10 DC3 H4' parsed_2lwh 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
freezemol=false, ndip=40, dcut=-1.0, dwt=40*1.0,
gigj = 40*7.8466509,
s11=-0.550, s22=-10.048, s12=0.670, s13=9.758, s23=-4.351,
;
1 1 4 61 parsed_2lwh 1
2 "id(3)=87, jd(3)=88, dobsl(3)=2.5, dobsu(3)=5.5, dij(3)=,1.080," 7 4 7 74 parsed_2lwh 1
3 / 45 1 45 1 parsed_2lwh 1
stop_
save_
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