NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
40621 |
1vtx   |
cing | 2-parsed | STAR | dihedral angle | 50 |
data_1vtx_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1vtx
_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_1vtx 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1vtx
_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 1vtx "Master copy" parsed_1vtx
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1vtx
_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 1vtx.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1vtx 1
1 1vtx.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 50 parsed_1vtx 1
1 1vtx.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1vtx 1
1 1vtx.mr . . XPLOR/CNS 4 distance "general distance" simple 0 parsed_1vtx 1
1 1vtx.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1vtx 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1vtx
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 1 . c . 2 . n . 2 . ca . 2 . c parsed_1vtx 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.0 -105.0 . . 2 . c . 3 . n . 3 . ca . 3 . c parsed_1vtx 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -50.0 . . 3 . c . 4 . n . 4 . ca . 4 . c parsed_1vtx 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 90.0 . . 4 . c . 5 . n . 5 . ca . 5 . c parsed_1vtx 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 5 . c . 6 . n . 6 . ca . 6 . c parsed_1vtx 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 6 . c . 7 . n . 7 . ca . 7 . c parsed_1vtx 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 7 . c . 8 . n . 8 . ca . 8 . c parsed_1vtx 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_1vtx 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -20.0 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_1vtx 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_1vtx 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_1vtx 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.0 -105.0 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_1vtx 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_1vtx 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_1vtx 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1vtx 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_1vtx 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1vtx 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 29 . c . 30 . n . 30 . ca . 30 . c parsed_1vtx 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_1vtx 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 31 . c . 32 . n . 32 . ca . 32 . c parsed_1vtx 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 32 . c . 33 . n . 33 . ca . 33 . c parsed_1vtx 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_1vtx 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -50.0 . . 34 . c . 35 . n . 35 . ca . 35 . c parsed_1vtx 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -50.0 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_1vtx 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -50.0 . . 36 . c . 37 . n . 37 . ca . 37 . c parsed_1vtx 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -50.0 . . 37 . c . 38 . n . 38 . ca . 38 . c parsed_1vtx 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 38 . c . 39 . n . 39 . ca . 39 . c parsed_1vtx 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 39 . c . 40 . n . 40 . ca . 40 . c parsed_1vtx 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 40 . c . 41 . n . 41 . ca . 41 . c parsed_1vtx 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 41 . c . 42 . n . 42 . ca . 42 . c parsed_1vtx 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -160.0 . . 1 . n . 1 . ca . 1 . cb . 1 . sg parsed_1vtx 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 3 . n . 3 . ca . 3 . cb . 3 . cg parsed_1vtx 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 4 . n . 4 . ca . 4 . cb . 4 . cg parsed_1vtx 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 5 . n . 5 . ca . 5 . cb . 5 . cg parsed_1vtx 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 6 . n . 6 . ca . 6 . cb . 6 . cg parsed_1vtx 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 15 . n . 15 . ca . 15 . cb . 15 . sg parsed_1vtx 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . 16 . n . 16 . ca . 16 . cb . 16 . sg parsed_1vtx 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 18 . n . 18 . ca . 18 . cb . 18 . cg parsed_1vtx 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -160.0 . . 21 . n . 21 . ca . 21 . cb . 21 . cg1 parsed_1vtx 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -160.0 . . 22 . n . 22 . ca . 22 . cb . 22 . cg parsed_1vtx 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -160.0 . . 27 . n . 27 . ca . 27 . cb . 27 . cg parsed_1vtx 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . 30 . n . 30 . ca . 30 . cb . 30 . og parsed_1vtx 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 31 . n . 31 . ca . 31 . cb . 31 . sg parsed_1vtx 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 32 . n . 32 . ca . 32 . cb . 32 . cg parsed_1vtx 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . 33 . n . 33 . ca . 33 . cb . 33 . og parsed_1vtx 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . 34 . n . 34 . ca . 34 . cb . 34 . og1 parsed_1vtx 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 35 . n . 35 . ca . 35 . cb . 35 . cg1 parsed_1vtx 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . 36 . n . 36 . ca . 36 . cb . 36 . og parsed_1vtx 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -50.0 . . 38 . n . 38 . ca . 38 . cb . 38 . cg parsed_1vtx 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -160.0 . . 42 . n . 42 . ca . 42 . cb . 42 . sg parsed_1vtx 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: X-PLOR 3.1 refinement of delta-atracotoxin-HV1
! PHI RESTRAINTS
! 2 ala
;
1 1 4 10 parsed_1vtx 1
2 "! 3 lys" 7 1 7 10 parsed_1vtx 1
3 "! 4 lys" 10 1 10 10 parsed_1vtx 1
4 "! 5 arg" 13 1 13 10 parsed_1vtx 1
5 "! 6 asn" 16 1 16 10 parsed_1vtx 1
6 "! 7 trp" 19 1 19 10 parsed_1vtx 1
7 "! 8 cys" 22 1 22 10 parsed_1vtx 1
8 "! 15 cys" 25 1 25 11 parsed_1vtx 1
9 "! 16 cys" 28 1 28 11 parsed_1vtx 1
10 "! 18 met" 31 1 31 11 parsed_1vtx 1
11 "! 19 lys" 34 1 34 11 parsed_1vtx 1
12 "! 21 val" 37 1 37 11 parsed_1vtx 1
13 "! 22 tyr" 40 1 40 11 parsed_1vtx 1
14 "! 23 ala" 43 1 43 11 parsed_1vtx 1
15 "! 24 trp" 46 1 46 11 parsed_1vtx 1
16 "! 25 tyr" 49 1 49 11 parsed_1vtx 1
17 "! 26 asn" 52 1 52 11 parsed_1vtx 1
18 "! 30 ser" 55 1 55 11 parsed_1vtx 1
19 "! 31 cys" 58 1 58 11 parsed_1vtx 1
20 "! 32 gln" 61 1 61 11 parsed_1vtx 1
21 "! 33 ser" 64 1 64 11 parsed_1vtx 1
22 "! 34 thr" 67 1 67 11 parsed_1vtx 1
23 "! 35 ile" 70 1 70 11 parsed_1vtx 1
24 "! 36 ser" 73 1 73 11 parsed_1vtx 1
25 "! 37 ala" 76 1 76 11 parsed_1vtx 1
26 "! 38 leu" 79 1 79 11 parsed_1vtx 1
27 "! 39 trp" 82 1 82 11 parsed_1vtx 1
28 "! 40 lys" 85 1 85 11 parsed_1vtx 1
29 "! 41 lys" 88 1 88 11 parsed_1vtx 1
30 "! 42 cys" 91 1 91 11 parsed_1vtx 1
31
;
!
! CHI-1 RESTRAINTS
! 1 cys
;
94 1 96 11 parsed_1vtx 1
32 "! 3 lys" 99 1 99 11 parsed_1vtx 1
33 "! 4 lys" 102 1 102 11 parsed_1vtx 1
34 "! 5 arg" 105 1 105 11 parsed_1vtx 1
35 "! 6 asn" 108 1 108 11 parsed_1vtx 1
36 "! 15 cys" 111 1 111 12 parsed_1vtx 1
37 "! 16 cys" 114 1 114 12 parsed_1vtx 1
38 "! 18 met" 117 1 117 12 parsed_1vtx 1
39 "! 21 val" 120 1 120 12 parsed_1vtx 1
40 "! 22 tyr" 123 1 123 12 parsed_1vtx 1
41 "! 27 glu" 126 1 126 12 parsed_1vtx 1
42 "! 30 ser" 129 1 129 12 parsed_1vtx 1
43 "! 31 cys" 132 1 132 12 parsed_1vtx 1
44 "! 32 gln" 135 1 135 12 parsed_1vtx 1
45 "! 33 ser" 138 1 138 12 parsed_1vtx 1
46 "! 34 thr" 141 1 141 12 parsed_1vtx 1
47 "! 35 ile" 144 1 144 12 parsed_1vtx 1
48 "! 36 ser" 147 1 147 12 parsed_1vtx 1
49 "! 38 leu" 150 1 150 12 parsed_1vtx 1
50 "! 42 cys" 153 1 153 12 parsed_1vtx 1
stop_
save_
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