NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
33921 |
1j5m   |
4725 | cing | 2-parsed | STAR | dihedral angle | 27 |
data_1j5m_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1j5m
_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_1j5m 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1j5m
_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 1j5m "Master copy" parsed_1j5m
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1j5m
_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 1j5m.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1j5m 1
1 1j5m.mr . . XPLOR/CNS 2 distance NOE simple 251 parsed_1j5m 1
1 1j5m.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1j5m 1
1 1j5m.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 27 parsed_1j5m 1
1 1j5m.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 0 parsed_1j5m 1
1 1j5m.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1j5m 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1j5m
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_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 . . 6 . c . 7 . n . 7 . ca . 7 . c parsed_1j5m 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 7 . c . 8 . n . 8 . ca . 8 . c parsed_1j5m 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 9 . c . 10 . n . 10 . ca . 10 . c parsed_1j5m 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 11 . c . 12 . n . 12 . ca . 12 . c parsed_1j5m 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_1j5m 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_1j5m 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 19 . c . 20 . n . 20 . ca . 20 . c parsed_1j5m 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_1j5m 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_1j5m 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1j5m 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_1j5m 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1j5m 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_1j5m 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 4 . n . 4 . ca . 4 . cb . 4 . sg parsed_1j5m 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 7 . n . 7 . ca . 7 . cb . 7 . cg parsed_1j5m 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 9 . n . 9 . ca . 9 . cb . 9 . sg parsed_1j5m 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 11 . n . 11 . ca . 11 . cb . 11 . sg parsed_1j5m 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 16 . n . 16 . ca . 16 . cb . 16 . sg parsed_1j5m 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 20 . n . 20 . ca . 20 . cb . 20 . sg parsed_1j5m 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 22 . n . 22 . ca . 22 . cb . 22 . sg parsed_1j5m 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 24 . n . 24 . ca . 24 . cb . 24 . og parsed_1j5m 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 25 . n . 25 . ca . 25 . cb . 25 . sg parsed_1j5m 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 27 . n . 27 . ca . 27 . cb . 27 . sg parsed_1j5m 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 110.0 . . 9 . ca . 9 . cb . 9 . sg . 29 . kr1 parsed_1j5m 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 110.0 . . 20 . ca . 20 . cb . 20 . sg . 30 . kr2 parsed_1j5m 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130.0 230.0 . . 22 . ca . 22 . cb . 22 . sg . 29 . kr1 parsed_1j5m 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 110.0 . . 27 . ca . 27 . cb . 27 . sg . 31 . kr3 parsed_1j5m 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
;
!
! Phi restraints: minimum deviation = 30 degrees
! Only residues with JHNA > 9 Hz or JHNA <5.5 Hz are restrained
betan domain
! 7
;
1 1 6 10 parsed_1j5m 1
2 "! 8" 9 3 9 10 parsed_1j5m 1
3 "! 10" 12 3 12 12 parsed_1j5m 1
4 "! 12" 15 3 15 11 parsed_1j5m 1
5 "! 13" 18 3 18 11 parsed_1j5m 1
6 "! 17" 21 3 21 11 parsed_1j5m 1
7 "! 20" 24 3 24 11 parsed_1j5m 1
8 "! 21" 27 3 27 11 parsed_1j5m 1
9 "! 23" 30 3 30 12 parsed_1j5m 1
10 "! 24" 33 3 33 12 parsed_1j5m 1
11 "! 25" 36 3 36 12 parsed_1j5m 1
12 "! 26" 39 3 39 12 parsed_1j5m 1
13 "! 27" 42 3 42 12 parsed_1j5m 1
14
;
!chi restraints: minimum deviation = 30 degrees
!4
;
47 1 48 6 parsed_1j5m 1
15 !7 51 3 51 6 parsed_1j5m 1
16 !9 54 3 54 6 parsed_1j5m 1
17 !11 57 3 57 7 parsed_1j5m 1
18 !16 60 3 60 9 parsed_1j5m 1
19 "!20 careful (60 deg ?)!!!" 63 3 63 29 parsed_1j5m 1
20 !22 66 3 66 7 parsed_1j5m 1
21 !24 69 3 69 7 parsed_1j5m 1
22 !25 72 3 72 7 parsed_1j5m 1
23 !27 75 3 75 7 parsed_1j5m 1
24
;
!metal chi2 cluster restraints
!9
;
80 1 82 6 parsed_1j5m 1
25 !20 85 3 85 7 parsed_1j5m 1
26 !22 88 3 88 7 parsed_1j5m 1
27 !27 91 3 91 7 parsed_1j5m 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 end 94 1 94 3 parsed_1j5m 1
stop_
save_
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