NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
38190 |
1r2a   |
4473 | cing | 2-parsed | STAR | dihedral angle | 60 |
data_1r2a_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1r2a
_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_1r2a 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1r2a
_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 1r2a "Master copy" parsed_1r2a
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1r2a
_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 1r2a.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1r2a 1
1 1r2a.mr . . XPLOR/CNS 2 distance NOE simple 431 parsed_1r2a 1
1 1r2a.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 38 parsed_1r2a 1
1 1r2a.mr . . XPLOR/CNS 4 distance NOE simple 431 parsed_1r2a 1
1 1r2a.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 38 parsed_1r2a 1
1 1r2a.mr . . XPLOR/CNS 6 distance NOE simple 150 parsed_1r2a 1
1 1r2a.mr . . XPLOR/CNS 7 "dihedral angle" "Not applicable" "Not applicable" 60 parsed_1r2a 1
1 1r2a.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1r2a 1
stop_
save_
save_CNS/XPLOR_dihedral_7
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1r2a
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 7
_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 -100.0 . A 3 . c A 4 . n A 4 . ca A 4 . c parsed_1r2a 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -100.0 . B 3 . c B 4 . n B 4 . ca B 4 . c parsed_1r2a 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -100.0 . A 4 . c A 5 . n A 5 . ca A 5 . c parsed_1r2a 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -100.0 . B 4 . c B 5 . n B 5 . ca B 5 . c parsed_1r2a 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -100.0 . A 5 . c A 6 . n A 6 . ca A 6 . c parsed_1r2a 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -100.0 . B 5 . c B 6 . n B 6 . ca B 6 . c parsed_1r2a 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . A 6 . c A 7 . n A 7 . ca A 7 . c parsed_1r2a 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . B 6 . c B 7 . n B 7 . ca B 7 . c parsed_1r2a 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 10 . c A 11 . n A 11 . ca A 11 . c parsed_1r2a 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 10 . c B 11 . n B 11 . ca B 11 . c parsed_1r2a 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 11 . c A 12 . n A 12 . ca A 12 . c parsed_1r2a 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 11 . c B 12 . n B 12 . ca B 12 . c parsed_1r2a 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 12 . c A 13 . n A 13 . ca A 13 . c parsed_1r2a 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 12 . c B 13 . n B 13 . ca B 13 . c parsed_1r2a 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 13 . c A 14 . n A 14 . ca A 14 . c parsed_1r2a 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 13 . c B 14 . n B 14 . ca B 14 . c parsed_1r2a 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 14 . c A 15 . n A 15 . ca A 15 . c parsed_1r2a 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 14 . c B 15 . n B 15 . ca B 15 . c parsed_1r2a 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 15 . c A 16 . n A 16 . ca A 16 . c parsed_1r2a 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 15 . c B 16 . n B 16 . ca B 16 . c parsed_1r2a 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 17 . c A 18 . n A 18 . ca A 18 . c parsed_1r2a 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 17 . c B 18 . n B 18 . ca B 18 . c parsed_1r2a 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 18 . c A 19 . n A 19 . ca A 19 . c parsed_1r2a 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 18 . c B 19 . n B 19 . ca B 19 . c parsed_1r2a 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 19 . c A 20 . n A 20 . ca A 20 . c parsed_1r2a 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 19 . c B 20 . n B 20 . ca B 20 . c parsed_1r2a 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 21 . c A 22 . n A 22 . ca A 22 . c parsed_1r2a 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 21 . c B 22 . n B 22 . ca B 22 . c parsed_1r2a 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 22 . c A 23 . n A 23 . ca A 23 . c parsed_1r2a 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 22 . c B 23 . n B 23 . ca B 23 . c parsed_1r2a 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -100.0 . A 28 . c A 29 . n A 29 . ca A 29 . c parsed_1r2a 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -100.0 . B 28 . c B 29 . n B 29 . ca B 29 . c parsed_1r2a 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 29 . c A 30 . n A 30 . ca A 30 . c parsed_1r2a 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 29 . c B 30 . n B 30 . ca B 30 . c parsed_1r2a 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 31 . c A 32 . n A 32 . ca A 32 . c parsed_1r2a 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 31 . c B 32 . n B 32 . ca B 32 . c parsed_1r2a 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 33 . c A 34 . n A 34 . ca A 34 . c parsed_1r2a 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 33 . c B 34 . n B 34 . ca B 34 . c parsed_1r2a 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 34 . c A 35 . n A 35 . ca A 35 . c parsed_1r2a 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 34 . c B 35 . n B 35 . ca B 35 . c parsed_1r2a 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 35 . c A 36 . n A 36 . ca A 36 . c parsed_1r2a 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 35 . c B 36 . n B 36 . ca B 36 . c parsed_1r2a 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 36 . c A 37 . n A 37 . ca A 37 . c parsed_1r2a 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 36 . c B 37 . n B 37 . ca B 37 . c parsed_1r2a 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 39 . c A 40 . n A 40 . ca A 40 . c parsed_1r2a 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 39 . c B 40 . n B 40 . ca B 40 . c parsed_1r2a 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 40 . c A 41 . n A 41 . ca A 41 . c parsed_1r2a 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 40 . c B 41 . n B 41 . ca B 41 . c parsed_1r2a 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 41 . c A 42 . n A 42 . ca A 42 . c parsed_1r2a 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 41 . c B 42 . n B 42 . ca B 42 . c parsed_1r2a 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 20 . n A 20 . ca A 20 . cb A 20 . cg1 parsed_1r2a 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . B 20 . n B 20 . ca B 20 . cb B 20 . cg1 parsed_1r2a 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 22 . n A 22 . ca A 22 . cb A 22 . cg1 parsed_1r2a 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . B 22 . n B 22 . ca B 22 . cb B 22 . cg1 parsed_1r2a 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 31 . n A 31 . ca A 31 . cb A 31 . cg1 parsed_1r2a 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . B 31 . n B 31 . ca B 31 . cb B 31 . cg1 parsed_1r2a 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 35 . n A 35 . ca A 35 . cb A 35 . cg1 parsed_1r2a 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . B 35 . n B 35 . ca B 35 . cb B 35 . cg1 parsed_1r2a 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 39 . n A 39 . ca A 39 . cb A 39 . og1 parsed_1r2a 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 39 . n B 39 . ca B 39 . cb B 39 . og1 parsed_1r2a 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
! 4
;
1 1 3 8 parsed_1r2a 1
2 "8.17 Hz" 5 103 5 112 parsed_1r2a 1
3
;
8.17 Hz
! 5
;
8 103 10 8 parsed_1r2a 1
4 "8.2 Hz" 12 103 12 111 parsed_1r2a 1
5
;
8.2 Hz
! 6
;
15 103 17 8 parsed_1r2a 1
6 "8.14 Hz" 19 103 19 112 parsed_1r2a 1
7
;
8.14 Hz
! 7
;
22 103 24 8 parsed_1r2a 1
8 "! 11" 31 1 31 9 parsed_1r2a 1
9 "4.18 Hz" 33 104 33 113 parsed_1r2a 1
10
;
4.18 Hz
! 12
;
36 104 38 9 parsed_1r2a 1
11 "4.86 Hz" 40 104 40 113 parsed_1r2a 1
12
;
4.86 Hz
! 13
;
43 104 45 9 parsed_1r2a 1
13 "4.69 Hz" 47 104 47 113 parsed_1r2a 1
14
;
4.69 Hz
! 14
;
50 104 52 9 parsed_1r2a 1
15 "4.65 Hz" 54 104 54 113 parsed_1r2a 1
16
;
4.65 Hz
! 15
;
57 104 59 9 parsed_1r2a 1
17 "4.91 Hz" 61 104 61 113 parsed_1r2a 1
18
;
4.91 Hz
! 16
;
64 104 66 9 parsed_1r2a 1
19 "4.28 Hz" 68 104 68 113 parsed_1r2a 1
20
;
4.28 Hz
! 18
;
71 104 73 9 parsed_1r2a 1
21 "4.64 Hz" 75 104 75 113 parsed_1r2a 1
22
;
4.64 Hz
! 19
;
78 104 80 9 parsed_1r2a 1
23 "3.70 Hz" 82 104 82 113 parsed_1r2a 1
24
;
3.70 Hz
! 20
;
85 104 87 9 parsed_1r2a 1
25 "4.19 Hz" 89 104 89 113 parsed_1r2a 1
26
;
4.19 Hz
! 22
;
92 104 94 9 parsed_1r2a 1
27 "4.41 Hz" 96 104 96 113 parsed_1r2a 1
28
;
4.41 Hz
! 23
;
99 104 101 9 parsed_1r2a 1
29 "4.77 Hz" 103 104 103 113 parsed_1r2a 1
30
;
4.77 Hz
! 29
;
106 104 108 9 parsed_1r2a 1
31 "8.72 Hz" 110 105 110 114 parsed_1r2a 1
32
;
8.72 Hz
! 30
;
113 105 115 9 parsed_1r2a 1
33 "3.81 Hz" 117 104 117 113 parsed_1r2a 1
34
;
3.81 Hz
! 32
;
120 104 122 9 parsed_1r2a 1
35 "4.23 Hz" 124 104 124 113 parsed_1r2a 1
36
;
4.23 Hz
! 34
;
127 104 129 9 parsed_1r2a 1
37 "3.90 Hz" 131 104 131 114 parsed_1r2a 1
38
;
3.90 Hz
! 35
;
134 104 136 9 parsed_1r2a 1
39 "3.58 Hz" 138 104 138 113 parsed_1r2a 1
40
;
3.58 Hz
! 36
;
141 104 143 9 parsed_1r2a 1
41 "4.20 Hz" 145 104 145 113 parsed_1r2a 1
42
;
4.20 Hz
! 37
;
148 104 150 9 parsed_1r2a 1
43 "2.90 Hz" 152 104 152 113 parsed_1r2a 1
44
;
2.90 Hz
! 40
;
155 104 157 9 parsed_1r2a 1
45 "4.40 Hz" 159 104 159 113 parsed_1r2a 1
46
;
4.40 Hz
! 41
;
162 104 164 9 parsed_1r2a 1
47 "4.70 Hz" 166 104 166 113 parsed_1r2a 1
48
;
4.70 Hz
! 42
;
169 104 171 9 parsed_1r2a 1
49 "4.2 Hz" 173 104 173 112 parsed_1r2a 1
50
;
4.2 Hz
! Chi restraints: minimum deviation = 30 degrees
! 20
;
176 104 181 9 parsed_1r2a 1
51 "! 22" 187 1 187 9 parsed_1r2a 1
52 "! 31" 193 1 193 9 parsed_1r2a 1
53 "! 35" 199 1 199 9 parsed_1r2a 1
54 "! 39" 205 1 205 9 parsed_1r2a 1
stop_
save_
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