NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
30119 |
1bxp   |
4195 | cing | 2-parsed | STAR | dihedral angle | 64 |
data_1bxp_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1bxp
_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_1bxp 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1bxp
_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 1bxp "Master copy" parsed_1bxp
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1bxp
_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 1bxp.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1bxp 1
1 1bxp.mr . . XPLOR/CNS 2 distance NOE simple 1114 parsed_1bxp 1
1 1bxp.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 18 parsed_1bxp 1
1 1bxp.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1bxp 1
1 1bxp.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 64 parsed_1bxp 1
1 1bxp.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1bxp 1
stop_
save_
save_CNS/XPLOR_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1bxp
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 5
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 31 . c . 32 . n . 32 . ca . 32 . c parsed_1bxp 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_1bxp 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 34 . c . 35 . n . 35 . ca . 35 . c parsed_1bxp 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_1bxp 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 37 . c . 38 . n . 38 . ca . 38 . c parsed_1bxp 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 38 . c . 39 . n . 39 . ca . 39 . c parsed_1bxp 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 39 . c . 40 . n . 40 . ca . 40 . c parsed_1bxp 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 40 . c . 41 . n . 41 . ca . 41 . c parsed_1bxp 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 41 . c . 42 . n . 42 . ca . 42 . c parsed_1bxp 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 43 . c . 44 . n . 44 . ca . 44 . c parsed_1bxp 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 44 . c . 45 . n . 45 . ca . 45 . c parsed_1bxp 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 45 . c . 46 . n . 46 . ca . 46 . c parsed_1bxp 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 46 . c . 47 . n . 47 . ca . 47 . c parsed_1bxp 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 47 . c . 48 . n . 48 . ca . 48 . c parsed_1bxp 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 50 . c . 51 . n . 51 . ca . 51 . c parsed_1bxp 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 51 . c . 52 . n . 52 . ca . 52 . c parsed_1bxp 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 53 . c . 54 . n . 54 . ca . 54 . c parsed_1bxp 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 54 . c . 55 . n . 55 . ca . 55 . c parsed_1bxp 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 55 . c . 56 . n . 56 . ca . 56 . c parsed_1bxp 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 56 . c . 57 . n . 57 . ca . 57 . c parsed_1bxp 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 57 . c . 58 . n . 58 . ca . 58 . c parsed_1bxp 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 58 . c . 59 . n . 59 . ca . 59 . c parsed_1bxp 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 59 . c . 60 . n . 60 . ca . 60 . c parsed_1bxp 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 60 . c . 61 . n . 61 . ca . 61 . c parsed_1bxp 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 61 . c . 62 . n . 62 . ca . 62 . c parsed_1bxp 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -40.0 . . 64 . c . 65 . n . 65 . ca . 65 . c parsed_1bxp 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 65 . c . 66 . n . 66 . ca . 66 . c parsed_1bxp 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 70 . c . 71 . n . 71 . ca . 71 . c parsed_1bxp 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 76 . c . 77 . n . 77 . ca . 77 . c parsed_1bxp 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 77 . c . 78 . n . 78 . ca . 78 . c parsed_1bxp 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 78 . c . 79 . n . 79 . ca . 79 . c parsed_1bxp 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . 81 . c . 82 . n . 82 . ca . 82 . c parsed_1bxp 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 82 . c . 83 . n . 83 . ca . 83 . c parsed_1bxp 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 84 . c . 85 . n . 85 . ca . 85 . c parsed_1bxp 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 1 . n . 1 . ca . 1 . cb . 1 . cg1 parsed_1bxp 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 240.0 . . 2 . n . 2 . ca . 2 . cb . 2 . cg1 parsed_1bxp 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 4 . n . 4 . ca . 4 . cb . 4 . cg parsed_1bxp 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 8 . n . 8 . ca . 8 . cb . 8 . og1 parsed_1bxp 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 11 . n . 11 . ca . 11 . cb . 11 . cg1 parsed_1bxp 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 14 . n . 14 . ca . 14 . cb . 14 . cg1 parsed_1bxp 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 15 . n . 15 . ca . 15 . cb . 15 . og1 parsed_1bxp 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 16 . n . 16 . ca . 16 . cb . 16 . sg parsed_1bxp 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 23 . n . 23 . ca . 23 . cb . 23 . sg parsed_1bxp 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 25 . n . 25 . ca . 25 . cb . 25 . cg parsed_1bxp 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 26 . n . 26 . ca . 26 . cb . 26 . cg parsed_1bxp 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 27 . n . 27 . ca . 27 . cb . 27 . cg parsed_1bxp 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 32 . n . 32 . ca . 32 . cb . 32 . cg parsed_1bxp 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 36 . n . 36 . ca . 36 . cb . 36 . cg parsed_1bxp 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 240.0 . . 39 . n . 39 . ca . 39 . cb . 39 . cg1 parsed_1bxp 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 240.0 . . 40 . n . 40 . ca . 40 . cb . 40 . cg1 parsed_1bxp 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 41 . n . 41 . ca . 41 . cb . 41 . cg parsed_1bxp 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 44 . n . 44 . ca . 44 . cb . 44 . sg parsed_1bxp 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -240.0 0.0 . . 48 . n . 48 . ca . 48 . cb . 48 . sg parsed_1bxp 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -240.0 0.0 . . 50 . n . 50 . ca . 50 . cb . 50 . og parsed_1bxp 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 52 . n . 52 . ca . 52 . cb . 52 . cg parsed_1bxp 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 55 . n . 55 . ca . 55 . cb . 55 . cg parsed_1bxp 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 59 . n . 59 . ca . 59 . cb . 59 . sg parsed_1bxp 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 62 . n . 62 . ca . 62 . cb . 62 . og1 parsed_1bxp 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 63 . n . 63 . ca . 63 . cb . 63 . cg parsed_1bxp 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 70 . n . 70 . ca . 70 . cb . 70 . cg parsed_1bxp 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -240.0 0.0 . . 75 . n . 75 . ca . 75 . cb . 75 . cg parsed_1bxp 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 77 . n . 77 . ca . 77 . cb . 77 . cg parsed_1bxp 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 78 . n . 78 . ca . 78 . cb . 78 . cg parsed_1bxp 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 0.0 . . 83 . n . 83 . ca . 83 . cb . 83 . cg parsed_1bxp 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 "!PHE 32" 1 1 1 9 parsed_1bxp 1
2 "!SER 34" 4 1 4 9 parsed_1bxp 1
3 "!SER 35" 7 1 7 9 parsed_1bxp 1
4 "!ARG 36" 10 1 10 9 parsed_1bxp 1
5 "!LYS 38" 13 1 13 9 parsed_1bxp 1
6 "!VAL 39" 16 1 16 9 parsed_1bxp 1
7 "!VAL 40" 19 1 19 9 parsed_1bxp 1
8 "!GLU 41" 22 1 22 9 parsed_1bxp 1
9 "!LEU 42" 25 1 25 9 parsed_1bxp 1
10 "!CYS 44" 28 1 28 9 parsed_1bxp 1
11 "!ALA 45" 31 1 31 9 parsed_1bxp 1
12 "!ALA 46" 34 1 34 9 parsed_1bxp 1
13 "!THR 47" 37 1 37 9 parsed_1bxp 1
14 "!CYS 48" 40 1 40 9 parsed_1bxp 1
15 "!LYS 51" 43 1 43 9 parsed_1bxp 1
16 "!LYS 52" 46 1 46 9 parsed_1bxp 1
17 "!TYR 54" 49 1 49 9 parsed_1bxp 1
18 "!GLU 55" 52 1 52 9 parsed_1bxp 1
19 "!GLU 56" 55 1 55 9 parsed_1bxp 1
20 "!VAL 57" 58 1 58 9 parsed_1bxp 1
21 "!THR 58" 61 1 61 9 parsed_1bxp 1
22 "!CYS 59" 64 1 64 9 parsed_1bxp 1
23 "!CYS 60" 67 1 67 9 parsed_1bxp 1
24 "!SER 61" 70 1 70 9 parsed_1bxp 1
25 "!THR 62" 73 1 73 9 parsed_1bxp 1
26 "!CYS 65" 76 1 76 9 parsed_1bxp 1
27 "!ASN 66" 79 1 79 9 parsed_1bxp 1
28 "!GLN 71" 82 1 82 9 parsed_1bxp 1
29
;
THE LIBRARY PEPTIDE (RESIDUES 75-87)
!TYR 77
;
86 1 88 9 parsed_1bxp 1
30 "!TYR 78" 91 1 91 9 parsed_1bxp 1
31 "!GLU 79" 94 1 94 9 parsed_1bxp 1
32 "!LEU 82" 97 1 97 9 parsed_1bxp 1
33 "!LYS 83" 100 1 100 9 parsed_1bxp 1
34 "!TYR 85" 103 1 103 9 parsed_1bxp 1
35
;
! Chi1 angle constraint
THE TOXIN MOLECULE (RESIDUES 1-74)
ILE 1
;
108 1 111 9 parsed_1bxp 1
36 "VAL 2" 115 1 115 9 parsed_1bxp 1
37 "HIS 4" 119 1 119 13 parsed_1bxp 1
38 "THR 8" 123 1 123 13 parsed_1bxp 1
39 "ILE 11" 127 1 127 9 parsed_1bxp 1
40 "VAL 14" 131 1 131 9 parsed_1bxp 1
41 "THR 15" 135 1 135 9 parsed_1bxp 1
42 "CYS 16" 139 1 139 9 parsed_1bxp 1
43 "CYS 23" 143 1 143 11 parsed_1bxp 1
44 "ARG 25" 147 1 147 11 parsed_1bxp 1
45 "LYS 26" 151 1 151 11 parsed_1bxp 1
46 "MET 27" 155 1 155 9 parsed_1bxp 1
47 "PHE 32" 159 1 159 11 parsed_1bxp 1
48 "ARG 36" 163 1 163 10 parsed_1bxp 1
49 "VAL 39" 167 1 167 9 parsed_1bxp 1
50 "VAL 40" 171 1 171 9 parsed_1bxp 1
51 "GLU 41" 175 1 175 9 parsed_1bxp 1
52 "CYS 44" 179 1 179 10 parsed_1bxp 1
53 "CYS 48" 183 1 183 9 parsed_1bxp 1
54 "SER 50" 187 1 187 9 parsed_1bxp 1
55 "LYS 52" 191 1 191 9 parsed_1bxp 1
56 "GLU 55" 195 1 195 10 parsed_1bxp 1
57 "CYS 59" 199 1 199 9 parsed_1bxp 1
58 "THR 62" 203 1 203 10 parsed_1bxp 1
59 "ASP 63" 207 1 207 9 parsed_1bxp 1
60 "LYS 70" 211 1 211 10 parsed_1bxp 1
61
;
THE LIBRARY PEPTIDE (RESIDUES 75-87)
MET 75
;
216 1 218 9 parsed_1bxp 1
62 "TYR 77" 222 1 222 9 parsed_1bxp 1
63 "TYR 78" 226 1 226 9 parsed_1bxp 1
64 "LYS 83" 230 1 230 9 parsed_1bxp 1
stop_
save_
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