NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | item_count |
|
|
29981 |
1bnb   |
cing | recoord | 2-parsed | STAR | dihedral angle | 20 |
data_1bnb_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1bnb
_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_1bnb 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1bnb
_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 1bnb "Master copy" parsed_1bnb
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1bnb
_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 1bnb.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1bnb 1
1 1bnb.mr . . XPLOR/CNS 2 distance NOE simple 126 parsed_1bnb 1
1 1bnb.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1bnb 1
1 1bnb.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 24 parsed_1bnb 1
1 1bnb.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1bnb 1
1 1bnb.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 20 parsed_1bnb 1
1 1bnb.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1bnb 1
1 1bnb.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1bnb 1
stop_
save_
save_CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1bnb
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 6
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_1bnb 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_1bnb 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_1bnb 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_1bnb 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1bnb 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1bnb 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_1bnb 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 31 . c . 32 . n . 32 . ca . 32 . c parsed_1bnb 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 32 . c . 33 . n . 33 . ca . 33 . c parsed_1bnb 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_1bnb 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 34 . c . 35 . n . 35 . ca . 35 . c parsed_1bnb 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_1bnb 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 8 . n . 8 . ca . 8 . cb . 8 . cg parsed_1bnb 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 12 . n . 12 . ca . 12 . cb . 12 . sg parsed_1bnb 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . 16 . n . 16 . ca . 16 . cb . 16 . cg parsed_1bnb 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . . 21 . n . 21 . ca . 21 . cb . 21 . cg parsed_1bnb 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 27 . n . 27 . ca . 27 . cb . 27 . sg parsed_1bnb 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 34 . n . 34 . ca . 34 . cb . 34 . sg parsed_1bnb 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 35 . n . 35 . ca . 35 . cb . 35 . sg parsed_1bnb 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . 38 . n . 38 . ca . 38 . cb . 38 . cg parsed_1bnb 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1
;
-------------------------------------------------------------
Dihedral Constraints for BNBD-12
-------------------------------------------------------------
;
1 1 4 2 parsed_1bnb 1
2
;
--------------------------------------------------
Phi angles:
Val 11
;
6 1 9 10 parsed_1bnb 1
3 "Ile 13" 12 1 12 10 parsed_1bnb 1
4 "Arg 16" 15 1 15 10 parsed_1bnb 1
5 "Arg 22" 18 1 18 10 parsed_1bnb 1
6 "Ile 24" 21 1 21 10 parsed_1bnb 1
7 "Thr 26" 24 1 24 10 parsed_1bnb 1
8 "Cys 27" 27 1 27 10 parsed_1bnb 1
9 "Val 32" 30 1 30 10 parsed_1bnb 1
10 "Lys 33" 33 1 33 10 parsed_1bnb 1
11 "Cys 34" 36 1 36 10 parsed_1bnb 1
12 "Cys 35" 39 1 39 10 parsed_1bnb 1
13 "Arg 36" 42 1 42 10 parsed_1bnb 1
14
;
--------------------------------------------------
Xhi angles:
Cys 5
Asn 8
;
45 1 49 9 parsed_1bnb 1
15 "Cys 12" 52 1 52 10 parsed_1bnb 1
16 "Arg 16" 55 1 55 10 parsed_1bnb 1
17
;
Cys 17
Met 21
;
58 1 59 10 parsed_1bnb 1
18 "Cys 27" 62 1 62 10 parsed_1bnb 1
19 "Cys 34" 65 1 65 10 parsed_1bnb 1
20 "Cys 35" 68 1 68 10 parsed_1bnb 1
21 "Trp 38" 71 1 71 10 parsed_1bnb 1
22 -------------------------------------------------- 74 1 74 52 parsed_1bnb 1
stop_
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1 "restraints dihedral reset" 5 1 5 25 parsed_1bnb 1
stop_
save_
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