NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
555842 |
2lwg   |
18625 | cing | 2-parsed | STAR | dipolar coupling | 46 |
data_2lwg_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lwg
_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_2lwg 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lwg
_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 2lwg "Master copy" parsed_2lwg
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lwg
_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 2lwg.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lwg 1
1 2lwg.mr . . AMBER 2 distance NOE ambi 548 parsed_2lwg 1
1 2lwg.mr . . AMBER 3 "dipolar coupling" "Not applicable" "Not applicable" 46 parsed_2lwg 1
1 2lwg.mr . . PDB 4 coordinate initial "Not applicable" 0 parsed_2lwg 1
1 2lwg.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lwg 1
stop_
save_
save_AMBER_dipolar_coupling_3
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2lwg
_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 . . . . . . . . . . . . . . . . . 3.66 5.16 . . 2lwg_ambr001 9 DC C1' 2lwg_ambr001 9 DC H1' parsed_2lwg 1
2 . . . . . . . . . . . . . . . . . 3.66 5.16 . . 2lwg_ambr002 9 DC C1' 2lwg_ambr002 9 DC H1' parsed_2lwg 1
3 . . . . . . . . . . . . . . . . . 8.17 10.67 . . 2lwg_ambr001 3 DA C1' 2lwg_ambr001 3 DA H1' parsed_2lwg 1
4 . . . . . . . . . . . . . . . . . 8.17 10.67 . . 2lwg_ambr002 3 DA C1' 2lwg_ambr002 3 DA H1' parsed_2lwg 1
5 . . . . . . . . . . . . . . . . . 13.35 17.35 . . 2lwg_ambr001 8 DT C1' 2lwg_ambr001 8 DT H1' parsed_2lwg 1
6 . . . . . . . . . . . . . . . . . 13.35 17.35 . . 2lwg_ambr002 8 DT C1' 2lwg_ambr002 8 DT H1' parsed_2lwg 1
7 . . . . . . . . . . . . . . . . . -2.25 -0.75 . . 2lwg_ambr001 3 DA C4' 2lwg_ambr001 3 DA H4' parsed_2lwg 1
8 . . . . . . . . . . . . . . . . . -2.25 -0.75 . . 2lwg_ambr002 3 DA C4' 2lwg_ambr002 3 DA H4' parsed_2lwg 1
9 . . . . . . . . . . . . . . . . . 1.51 3.01 . . 2lwg_ambr001 2 DG C4' 2lwg_ambr001 2 DG H4' parsed_2lwg 1
10 . . . . . . . . . . . . . . . . . 1.51 3.01 . . 2lwg_ambr002 2 DG C4' 2lwg_ambr002 2 DG H4' parsed_2lwg 1
11 . . . . . . . . . . . . . . . . . 8.08 9.58 . . 2lwg_ambr001 10 DC3 C4' 2lwg_ambr001 10 DC3 H4' parsed_2lwg 1
12 . . . . . . . . . . . . . . . . . 8.08 9.58 . . 2lwg_ambr002 10 DC3 C4' 2lwg_ambr002 10 DC3 H4' parsed_2lwg 1
13 . . . . . . . . . . . . . . . . . 0.42 1.92 . . 2lwg_ambr001 1 DG5 C4' 2lwg_ambr001 1 DG5 H4' parsed_2lwg 1
14 . . . . . . . . . . . . . . . . . 0.42 1.92 . . 2lwg_ambr002 1 DG5 C4' 2lwg_ambr002 1 DG5 H4' parsed_2lwg 1
15 . . . . . . . . . . . . . . . . . 11.6 14.1 . . 2lwg_ambr001 9 DC C4' 2lwg_ambr001 9 DC H4' parsed_2lwg 1
16 . . . . . . . . . . . . . . . . . 11.6 14.1 . . 2lwg_ambr002 9 DC C4' 2lwg_ambr002 9 DC H4' parsed_2lwg 1
17 . . . . . . . . . . . . . . . . . 4.86 6.36 . . 2lwg_ambr001 10 DC3 C3' 2lwg_ambr001 10 DC3 H3' parsed_2lwg 1
18 . . . . . . . . . . . . . . . . . 4.86 6.36 . . 2lwg_ambr002 10 DC3 C3' 2lwg_ambr002 10 DC3 H3' parsed_2lwg 1
19 . . . . . . . . . . . . . . . . . 5.66 9.66 . . 2lwg_ambr001 10 DC3 C5 2lwg_ambr001 10 DC3 H5 parsed_2lwg 1
20 . . . . . . . . . . . . . . . . . 5.66 9.66 . . 2lwg_ambr002 10 DC3 C5 2lwg_ambr002 10 DC3 H5 parsed_2lwg 1
21 . . . . . . . . . . . . . . . . . 11.66 15.66 . . 2lwg_ambr001 9 DC C5 2lwg_ambr001 9 DC H5 parsed_2lwg 1
22 . . . . . . . . . . . . . . . . . 11.66 15.66 . . 2lwg_ambr002 9 DC C5 2lwg_ambr002 9 DC H5 parsed_2lwg 1
23 . . . . . . . . . . . . . . . . . 10.69 12.19 . . 2lwg_ambr001 3 DA C2 2lwg_ambr001 3 DA H2 parsed_2lwg 1
24 . . . . . . . . . . . . . . . . . 10.69 12.19 . . 2lwg_ambr002 3 DA C2 2lwg_ambr002 3 DA H2 parsed_2lwg 1
25 . . . . . . . . . . . . . . . . . 17.55 19.05 . . 2lwg_ambr001 7 DA C2 2lwg_ambr001 7 DA H2 parsed_2lwg 1
26 . . . . . . . . . . . . . . . . . 17.55 19.05 . . 2lwg_ambr002 7 DA C2 2lwg_ambr002 7 DA H2 parsed_2lwg 1
27 . . . . . . . . . . . . . . . . . 12.43 13.93 . . 2lwg_ambr001 5 DA C2 2lwg_ambr001 5 DA H2 parsed_2lwg 1
28 . . . . . . . . . . . . . . . . . 12.43 13.93 . . 2lwg_ambr002 5 DA C2 2lwg_ambr002 5 DA H2 parsed_2lwg 1
29 . . . . . . . . . . . . . . . . . 8.83 10.33 . . 2lwg_ambr001 9 DC C6 2lwg_ambr001 9 DC H6 parsed_2lwg 1
30 . . . . . . . . . . . . . . . . . 8.83 10.33 . . 2lwg_ambr002 9 DC C6 2lwg_ambr002 9 DC H6 parsed_2lwg 1
31 . . . . . . . . . . . . . . . . . 7.92 9.42 . . 2lwg_ambr001 10 DC3 C6 2lwg_ambr001 10 DC3 H6 parsed_2lwg 1
32 . . . . . . . . . . . . . . . . . 7.92 9.42 . . 2lwg_ambr002 10 DC3 C6 2lwg_ambr002 10 DC3 H6 parsed_2lwg 1
33 . . . . . . . . . . . . . . . . . 13.47 14.97 . . 2lwg_ambr001 1 DG5 C8 2lwg_ambr001 1 DG5 H8 parsed_2lwg 1
34 . . . . . . . . . . . . . . . . . 13.47 14.97 . . 2lwg_ambr002 1 DG5 C8 2lwg_ambr002 1 DG5 H8 parsed_2lwg 1
35 . . . . . . . . . . . . . . . . . 11.02 12.52 . . 2lwg_ambr001 2 DG C8 2lwg_ambr001 2 DG H8 parsed_2lwg 1
36 . . . . . . . . . . . . . . . . . 11.02 12.52 . . 2lwg_ambr002 2 DG C8 2lwg_ambr002 2 DG H8 parsed_2lwg 1
37 . . . . . . . . . . . . . . . . . 11.5 15.5 . . 2lwg_ambr001 4 DT C6 2lwg_ambr001 4 DT H6 parsed_2lwg 1
38 . . . . . . . . . . . . . . . . . 11.5 15.5 . . 2lwg_ambr002 4 DT C6 2lwg_ambr002 4 DT H6 parsed_2lwg 1
39 . . . . . . . . . . . . . . . . . 4.18 5.68 . . 2lwg_ambr001 10 DC3 C1' 2lwg_ambr001 10 DC3 H1' parsed_2lwg 1
40 . . . . . . . . . . . . . . . . . 4.18 5.68 . . 2lwg_ambr002 10 DC3 C1' 2lwg_ambr002 10 DC3 H1' parsed_2lwg 1
41 . . . . . . . . . . . . . . . . . 9.75 13.25 . . 2lwg_ambr001 1 DG5 C1' 2lwg_ambr001 1 DG5 H1' parsed_2lwg 1
42 . . . . . . . . . . . . . . . . . 9.75 13.25 . . 2lwg_ambr002 1 DG5 C1' 2lwg_ambr002 1 DG5 H1' parsed_2lwg 1
43 . . . . . . . . . . . . . . . . . 9.75 13.25 . . 2lwg_ambr001 2 DG C1' 2lwg_ambr001 2 DG H1' parsed_2lwg 1
44 . . . . . . . . . . . . . . . . . 9.75 13.25 . . 2lwg_ambr002 2 DG C1' 2lwg_ambr002 2 DG H1' parsed_2lwg 1
45 . . . . . . . . . . . . . . . . . 10.01 11.51 . . 2lwg_ambr001 3 DA C8 2lwg_ambr001 3 DA H8 parsed_2lwg 1
46 . . . . . . . . . . . . . . . . . 10.01 11.51 . . 2lwg_ambr002 3 DA C8 2lwg_ambr002 3 DA H8 parsed_2lwg 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
;
medium2 weighting for rdcs (0.6-0.8)
Toleranz fuer kategorie a: +- 0.75
Toleranz fuer kategorie b: +- 1.25
Toleranz fuer kategorie c: +- 2
Individuelle Gewichtung fuer Kategorie a+ (6 Adenine H2's)
freezemol=false
;
1 1 8 2 parsed_2lwg 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=46, dcut=-1.0,
gigj=46*7.8466509,
s11=15.822, s22=-34.515, s12=5.405, s13=43.725, s23=0.335,
dwt(1)=0.6,
dwt(2)=0.6,
dwt(3)=0.6,
dwt(4)=0.6,
dwt(5)=0.6,
dwt(6)=0.6,
dwt(39)=0.6,
dwt(40)=0.6,
dwt(41)=0.6,
dwt(42)=0.6,
dwt(43)=0.6,
dwt(44)=0.6,
dwt(7)=0.6,
dwt(8)=0.6,
dwt(9)=0.6,
dwt(10)=0.6,
dwt(11)=0.6,
dwt(12)=0.6,
dwt(13)=0.6,
dwt(14)=0.6,
dwt(15)=0.6,
dwt(16)=0.6,
dwt(17)=0.6,
dwt(18)=0.6,
dwt(19)=0.6,
dwt(20)=0.6,
dwt(21)=0.6,
dwt(22)=0.6,
dwt(23)=0.8,
dwt(24)=0.8,
dwt(25)=0.8,
dwt(26)=0.8,
dwt(27)=0.8,
dwt(28)=0.8,
dwt(29)=0.6,
dwt(30)=0.6,
dwt(31)=0.6,
dwt(32)=0.6,
dwt(33)=0.6,
dwt(34)=0.6,
dwt(35)=0.6,
dwt(36)=0.6,
dwt(45)=0.6,
dwt(46)=0.6,
dwt(37)=0.6,
dwt(38)=0.6,
;
10 1 60 12 parsed_2lwg 1
2 / 108 1 108 1 parsed_2lwg 1
stop_
save_
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