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 |
|
|
37511 |
1pqr   |
5869 | cing | 2-parsed | STAR | dihedral angle | 22 |
data_1pqr_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1pqr
_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_1pqr 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1pqr
_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 1pqr "Master copy" parsed_1pqr
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1pqr
_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 1pqr.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1pqr 1
1 1pqr.mr . . DISCOVER 2 stereochemistry chirality "Not applicable" 0 parsed_1pqr 1
1 1pqr.mr . . DISCOVER 3 distance "disulfide bond" simple 9 parsed_1pqr 1
1 1pqr.mr . . DISCOVER 4 distance NOE simple 357 parsed_1pqr 1
1 1pqr.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1pqr 1
1 1pqr.mr . . DISCOVER 6 "dihedral angle" "Not applicable" "Not applicable" 22 parsed_1pqr 1
1 1pqr.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1pqr 1
stop_
save_
save_Discover_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1pqr
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.000 -90.000 . 1 2 CYS C 1 3 CYS N 1 3 CYS CA 1 3 CYS C parsed_1pqr 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.000 -90.000 . 1 5 PRO C 1 6 TYR N 1 6 TYR CA 1 6 TYR C parsed_1pqr 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . 1 8 ASN C 1 9 ALA N 1 9 ALA CA 1 9 ALA C parsed_1pqr 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.000 -90.000 . 1 11 CYS C 1 12 HIS+ N 1 12 HIS+ CA 1 12 HIS+ C parsed_1pqr 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . 1 15 GLY C 1 16 CYS N 1 16 CYS CA 1 16 CYS C parsed_1pqr 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.000 -90.000 . 1 17 LYS+ C 1 18 VAL N 1 18 VAL CA 1 18 VAL C parsed_1pqr 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . 1 22 PRO C 1 23 TYR N 1 23 TYR CA 1 23 TYR C parsed_1pqr 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . 1 23 TYR C 1 24 CYS N 1 24 CYS CA 1 24 CYS C parsed_1pqr 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.000 -90.000 . 1 24 CYS C 1 25 ASP N 1 25 ASP CA 1 25 ASP C parsed_1pqr 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.000 -60.000 . 1 1 GLYn C 1 2 CYS N 1 2 CYS CA 1 2 CYS C parsed_1pqr 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.000 -60.000 . 1 7 PRO C 1 8 ASN N 1 8 ASN CA 1 8 ASN C parsed_1pqr 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.000 90.000 . 1 23 TYR N 1 23 TYR CA 1 23 TYR CB 1 23 TYR CG parsed_1pqr 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 -30.000 . 1 3 CYS N 1 3 CYS CA 1 3 CYS CB 1 3 CYS SG parsed_1pqr 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 -30.000 . 1 6 TYR N 1 6 TYR CA 1 6 TYR CB 1 6 TYR CG parsed_1pqr 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 -30.000 . 1 12 HIS+ N 1 12 HIS+ CA 1 12 HIS+ CB 1 12 HIS+ CG parsed_1pqr 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 -30.000 . 1 24 CYS N 1 24 CYS CA 1 24 CYS CB 1 24 CYS SG parsed_1pqr 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 -150.000 . 1 25 ASP N 1 25 ASP CA 1 25 ASP CB 1 25 ASP CG parsed_1pqr 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 -150.000 . 1 2 CYS N 1 2 CYS CA 1 2 CYS CB 1 2 CYS SG parsed_1pqr 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 -150.000 . 1 11 CYS N 1 11 CYS CA 1 11 CYS CB 1 11 CYS SG parsed_1pqr 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 -150.000 . 1 14 CYS N 1 14 CYS CA 1 14 CYS CB 1 14 CYS SG parsed_1pqr 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG parsed_1pqr 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.000 -170.000 . 1 15 GLY CA 1 15 GLY C 1 16 CYS N 1 16 CYS CA parsed_1pqr 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 NMR_dihedral 1 1 1 13 parsed_1pqr 1
2 "Chi angle" 13 1 13 10 parsed_1pqr 1
3 "Omega angle" 24 1 24 12 parsed_1pqr 1
stop_
save_
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