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 |
|
|
33916 |
1j5l   |
4754 | cing | 2-parsed | STAR | dihedral angle | 19 |
data_1j5l_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1j5l
_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_1j5l 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1j5l
_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 1j5l "Master copy" parsed_1j5l
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1j5l
_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 1j5l.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1j5l 1
1 1j5l.mr . . XPLOR/CNS 2 distance NOE simple 236 parsed_1j5l 1
1 1j5l.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 19 parsed_1j5l 1
1 1j5l.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1j5l 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1j5l
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 3
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 2 . c . 3 . n . 3 . ca . 3 . c parsed_1j5l 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 5 . c . 6 . n . 6 . ca . 6 . c parsed_1j5l 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_1j5l 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_1j5l 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_1j5l 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_1j5l 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_1j5l 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_1j5l 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_1j5l 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_1j5l 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 3 . n . 3 . ca . 3 . cb . 3 . sg parsed_1j5l 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 6 . n . 6 . ca . 6 . cb . 6 . sg parsed_1j5l 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 12 . n . 12 . ca . 12 . cb . 12 . sg parsed_1j5l 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 18 . n . 18 . ca . 18 . cb . 18 . sg parsed_1j5l 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 22 . n . 22 . ca . 22 . cb . 22 . sg parsed_1j5l 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 26 . n . 26 . ca . 26 . cb . 26 . sg parsed_1j5l 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 29 . n . 29 . ca . 29 . cb . 29 . sg parsed_1j5l 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . . 12 . ca . 12 . cb . 12 . sg . 32 . kr1 parsed_1j5l 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 100.0 . . 18 . ca . 18 . cb . 18 . sg . 32 . kr1 parsed_1j5l 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 angle restraints
!
! Phi restraints: minimum deviation = 30 degrees
betac domain
! 3
;
1 1 6 10 parsed_1j5l 1
2
;
changed
! 6
;
8 78 9 12 parsed_1j5l 1
3 "! 23 exchanged from 8" 12 3 12 30 parsed_1j5l 1
4
;
changed from -120
! 16
;
14 81 15 11 parsed_1j5l 1
5
;
changed from -105
! 18
;
17 79 18 11 parsed_1j5l 1
6
;
changed from -105
! 19
;
20 79 21 11 parsed_1j5l 1
7 "! 21" 24 3 24 11 parsed_1j5l 1
8 "! 22" 27 3 27 12 parsed_1j5l 1
9 "! 29" 30 3 30 11 parsed_1j5l 1
10 "! 31" 33 3 33 11 parsed_1j5l 1
11
;
!
! Chi1 restraints: minimum deviation = 30 degrees
!3
;
36 1 39 6 parsed_1j5l 1
12 !6 42 3 42 8 parsed_1j5l 1
13 !12 45 3 45 7 parsed_1j5l 1
14 !18 48 3 48 7 parsed_1j5l 1
15 !22 51 3 51 7 parsed_1j5l 1
16 !26 54 3 54 7 parsed_1j5l 1
17 !29 57 3 57 7 parsed_1j5l 1
18
;
!
!metal cluster chi2 restraints
!12
;
61 1 63 7 parsed_1j5l 1
19 !18 66 3 66 7 parsed_1j5l 1
stop_
save_
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