NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
282737 |
2khy   |
cing | 2-parsed | STAR | dipolar coupling | 46 |
data_2khy_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2khy
_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_2khy 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2khy
_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 2khy "Master copy" parsed_2khy
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2khy
_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 2khy.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2khy 1
1 2khy.mr . . XPLOR/CNS 2 "dipolar coupling" "Not applicable" "Not applicable" 46 parsed_2khy 1
1 2khy.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2khy 1
1 2khy.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_2khy 1
1 2khy.mr . . XPLOR/CNS 5 distance NOE simple 0 parsed_2khy 1
1 2khy.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2khy 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_2
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2khy
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 2
_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 . . . . . . . . . . . . . . . . -2.400 -2.600 -2.200 . . . 5 . H1' . 5 . C1' parsed_2khy 1
2 . . . . . . . . . . . . . . . . 1.557 1.357 1.757 . . . 8 . H1' . 8 . C1' parsed_2khy 1
3 . . . . . . . . . . . . . . . . 19.309 19.109 19.509 . . . 9 . H1' . 9 . C1' parsed_2khy 1
4 . . . . . . . . . . . . . . . . -19.301 -19.501 -19.101 . . . 10 . H1' . 10 . C1' parsed_2khy 1
5 . . . . . . . . . . . . . . . . 20.060 19.860 20.260 . . . 16 . H1' . 16 . C1' parsed_2khy 1
6 . . . . . . . . . . . . . . . . 4.888 4.688 5.088 . . . 17 . H1' . 17 . C1' parsed_2khy 1
7 . . . . . . . . . . . . . . . . 19.309 19.109 19.509 . . . 19 . H1' . 19 . C1' parsed_2khy 1
8 . . . . . . . . . . . . . . . . -12.706 -12.906 -12.506 . . . 18 . H1' . 18 . C1' parsed_2khy 1
9 . . . . . . . . . . . . . . . . -32.171 -32.371 -31.971 . . . 20 . H1' . 20 . C1' parsed_2khy 1
10 . . . . . . . . . . . . . . . . -0.803 -1.003 -0.603 . . . 21 . H1' . 21 . C1' parsed_2khy 1
11 . . . . . . . . . . . . . . . . -20.751 -20.951 -20.551 . . . 25 . H1' . 25 . C1' parsed_2khy 1
12 . . . . . . . . . . . . . . . . 2.317 2.117 2.517 . . . 26 . H1' . 26 . C1' parsed_2khy 1
13 . . . . . . . . . . . . . . . . -1.302 -1.502 -1.102 . . . 29 . H1' . 29 . C1' parsed_2khy 1
14 . . . . . . . . . . . . . . . . -4.862 -5.062 -4.662 . . . 30 . H1' . 30 . C1' parsed_2khy 1
15 . . . . . . . . . . . . . . . . -16.048 -16.248 -15.848 . . . 31 . H1' . 31 . C1' parsed_2khy 1
16 . . . . . . . . . . . . . . . . -21.466 -21.666 -21.266 . . . 32 . H1' . 32 . C1' parsed_2khy 1
17 . . . . . . . . . . . . . . . . 29.444 29.244 29.644 . . . 7 . H8 . 7 . C8 parsed_2khy 1
18 . . . . . . . . . . . . . . . . 22.803 22.603 23.003 . . . 8 . H6 . 8 . C6 parsed_2khy 1
19 . . . . . . . . . . . . . . . . 44.903 44.703 45.103 . . . 14 . H8 . 14 . C8 parsed_2khy 1
20 . . . . . . . . . . . . . . . . 31.989 31.789 32.189 . . . 16 . H8 . 16 . C8 parsed_2khy 1
21 . . . . . . . . . . . . . . . . 22.803 22.603 23.003 . . . 17 . H6 . 17 . C6 parsed_2khy 1
22 . . . . . . . . . . . . . . . . 19.868 19.668 20.068 . . . 18 . H6 . 18 . C6 parsed_2khy 1
23 . . . . . . . . . . . . . . . . 25.541 25.341 25.741 . . . 19 . H6 . 19 . C6 parsed_2khy 1
24 . . . . . . . . . . . . . . . . -2.842 -3.042 -2.642 . . . 20 . H6 . 20 . C6 parsed_2khy 1
25 . . . . . . . . . . . . . . . . 42.224 42.024 42.424 . . . 22 . H8 . 22 . C8 parsed_2khy 1
26 . . . . . . . . . . . . . . . . 33.179 32.979 33.379 . . . 31 . H6 . 31 . C6 parsed_2khy 1
27 . . . . . . . . . . . . . . . . 31.990 31.790 32.190 . . . 32 . H8 . 32 . C8 parsed_2khy 1
28 . . . . . . . . . . . . . . . . 49.994 49.794 50.194 . . . 33 . H8 . 33 . C8 parsed_2khy 1
29 . . . . . . . . . . . . . . . . 42.173 41.973 42.373 . . . 34 . H8 . 34 . C8 parsed_2khy 1
30 . . . . . . . . . . . . . . . . 16.169 15.969 16.369 . . . 6 . H5 . 6 . C5 parsed_2khy 1
31 . . . . . . . . . . . . . . . . 35.016 34.816 35.216 . . . 8 . H5 . 8 . C5 parsed_2khy 1
32 . . . . . . . . . . . . . . . . 35.016 34.816 35.216 . . . 17 . H5 . 17 . C5 parsed_2khy 1
33 . . . . . . . . . . . . . . . . 32.524 32.324 32.724 . . . 18 . H5 . 18 . C5 parsed_2khy 1
34 . . . . . . . . . . . . . . . . 1.749 1.549 1.949 . . . 19 . H5 . 19 . C5 parsed_2khy 1
35 . . . . . . . . . . . . . . . . -5.076 -5.276 -4.876 . . . 20 . H5 . 20 . C5 parsed_2khy 1
36 . . . . . . . . . . . . . . . . 34.041 33.841 34.241 . . . 23 . H5 . 23 . C5 parsed_2khy 1
37 . . . . . . . . . . . . . . . . 17.678 17.478 17.878 . . . 29 . H5 . 29 . C5 parsed_2khy 1
38 . . . . . . . . . . . . . . . . 16.169 15.969 16.369 . . . 31 . H5 . 31 . C5 parsed_2khy 1
39 . . . . . . . . . . . . . . . . 21.378 21.178 21.578 . . . 35 . H5 . 35 . C5 parsed_2khy 1
40 . . . . . . . . . . . . . . . . -3.187 -3.387 -2.987 . . . 37 . H5 . 37 . C5 parsed_2khy 1
41 . . . . . . . . . . . . . . . . 45.291 45.091 45.491 . . . 7 . H2 . 7 . C2 parsed_2khy 1
42 . . . . . . . . . . . . . . . . 42.939 42.739 43.139 . . . 9 . H2 . 9 . C2 parsed_2khy 1
43 . . . . . . . . . . . . . . . . 20.162 19.962 20.362 . . . 13 . H2 . 13 . C2 parsed_2khy 1
44 . . . . . . . . . . . . . . . . 40.229 40.029 40.429 . . . 16 . H2 . 16 . C2 parsed_2khy 1
45 . . . . . . . . . . . . . . . . 20.072 19.872 20.272 . . . 27 . H2 . 27 . C2 parsed_2khy 1
46 . . . . . . . . . . . . . . . . 32.637 32.437 32.837 . . . 30 . H2 . 30 . C2 parsed_2khy 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
;
residual dipolar restraints of 38mer
from phg - medium resolution RDC matrix vs. Medium resolution
sfuacpgtrmr_ab.mat vs. sfuactr_ab.mat
Dsplitting = Hz
;
1 1 4 18 parsed_2khy 1
2
;
assign ( resid 500 and name OO )
( resid 500 and name Z )
( resid 500 and name X )
( resid 500 and name Y )
( resid 15 and name H8 )
( resid 15 and name C8 ) 0.200 0.200
;
139 1 144 58 parsed_2khy 1
3 "Modified by jwang" 334 1 334 20 parsed_2khy 1
stop_
save_
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