NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | item_count |
|
|
31843 |
1f53   |
4758 | cing | recoord | dress | 2-parsed | STAR | dihedral angle | 42 |
data_1f53_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1f53
_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_1f53 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1f53
_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 1f53 "Master copy" parsed_1f53
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1f53
_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 1f53.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1f53 1
1 1f53.mr . . XPLOR/CNS 2 distance NOE simple 1083 parsed_1f53 1
1 1f53.mr . . XPLOR/CNS 3 distance "disulfide bond" simple 3 parsed_1f53 1
1 1f53.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 62 parsed_1f53 1
1 1f53.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1f53 1
1 1f53.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 42 parsed_1f53 1
1 1f53.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1f53 1
1 1f53.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1f53 1
stop_
save_
save_CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1f53
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 6
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 1 . c . 2 . n . 2 . ca . 2 . c parsed_1f53 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 2 . c . 3 . n . 3 . ca . 3 . c parsed_1f53 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 3 . c . 4 . n . 4 . ca . 4 . c parsed_1f53 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 9 . c . 10 . n . 10 . ca . 10 . c parsed_1f53 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 13 . c . 14 . n . 14 . ca . 14 . c parsed_1f53 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_1f53 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_1f53 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_1f53 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_1f53 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_1f53 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_1f53 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1f53 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_1f53 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_1f53 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_1f53 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_1f53 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_1f53 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 32 . c . 33 . n . 33 . ca . 33 . c parsed_1f53 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_1f53 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_1f53 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 40 . c . 41 . n . 41 . ca . 41 . c parsed_1f53 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 43 . c . 44 . n . 44 . ca . 44 . c parsed_1f53 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 44 . c . 45 . n . 45 . ca . 45 . c parsed_1f53 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 48 . c . 49 . n . 49 . ca . 49 . c parsed_1f53 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 50 . c . 51 . n . 51 . ca . 51 . c parsed_1f53 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 51 . c . 52 . n . 52 . ca . 52 . c parsed_1f53 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 52 . c . 53 . n . 53 . ca . 53 . c parsed_1f53 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 53 . c . 54 . n . 54 . ca . 54 . c parsed_1f53 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 54 . c . 55 . n . 55 . ca . 55 . c parsed_1f53 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 56 . c . 57 . n . 57 . ca . 57 . c parsed_1f53 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 58 . c . 59 . n . 59 . ca . 59 . c parsed_1f53 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 60 . c . 61 . n . 61 . ca . 61 . c parsed_1f53 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 61 . c . 62 . n . 62 . ca . 62 . c parsed_1f53 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 62 . c . 63 . n . 63 . ca . 63 . c parsed_1f53 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 66 . c . 67 . n . 67 . ca . 67 . c parsed_1f53 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 67 . c . 68 . n . 68 . ca . 68 . c parsed_1f53 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 68 . c . 69 . n . 69 . ca . 69 . c parsed_1f53 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 69 . c . 69 . n . 70 . ca . 70 . c parsed_1f53 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 78 . c . 79 . n . 79 . ca . 79 . c parsed_1f53 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 80 . c . 81 . n . 81 . ca . 81 . c parsed_1f53 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 81 . c . 82 . n . 82 . ca . 82 . c parsed_1f53 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 82 . c . 83 . n . 83 . ca . 83 . c parsed_1f53 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 torsion constraints
!
!
!
D2 - sheet
;
1 1 5 14 parsed_1f53 1
2 "H3 - sheet" 8 1 9 14 parsed_1f53 1
3 "V4 - sheet" 12 1 13 14 parsed_1f53 1
4 "E10 - sheet" 16 1 17 15 parsed_1f53 1
5
;
N11 - sheet
assign (resid 10 and name c) (resid 11 and name n)
(resid 11 and name ca)(resid 11 and name c) 1 -120.0 50.0 2
K14 - sheet
;
20 1 25 15 parsed_1f53 1
6 "I15 - sheet" 28 1 29 15 parsed_1f53 1
7 "W16 - sheet" 32 1 33 15 parsed_1f53 1
8 "S17 - sheet" 36 1 37 15 parsed_1f53 1
9 "H18 - sheet" 40 1 41 15 parsed_1f53 1
10 "Q22 - sheet" 44 1 45 15 parsed_1f53 1
11 "Q23 - sheet" 48 1 49 15 parsed_1f53 1
12 "S24 - sheet" 52 1 53 15 parsed_1f53 1
13 "V25 - sheet" 56 1 57 15 parsed_1f53 1
14 "D26 - sheet" 60 1 61 15 parsed_1f53 1
15 "C27 - sheet" 64 1 65 15 parsed_1f53 1
16 "Y28 - sheet" 68 1 69 15 parsed_1f53 1
17 "A29 - sheet" 72 1 73 15 parsed_1f53 1
18
;
G32 - sheet
assign (resid 31 and name c) (resid 32 and name n)
(resid 32 and name ca)(resid 32 and name c) 1 -120.0 50.0 2
R33 - sheet
;
76 1 81 15 parsed_1f53 1
19 "I34 - sheet" 84 1 85 15 parsed_1f53 1
20
;
D35 - sheet
assign (resid 34 and name c) (resid 35 and name n)
(resid 35 and name ca)(resid 35 and name c) 1 -120.0 50.0 2
F36 - sheet
;
88 1 93 15 parsed_1f53 1
21
;
W39 - sheet
assign (resid 38 and name c) (resid 39 and name n)
(resid 39 and name ca)(resid 39 and name c) 1 -120.0 50.0 2
W40 - sheet
assign (resid 39 and name c) (resid 40 and name n)
(resid 40 and name ca)(resid 40 and name c) 1 -120.0 50.0 2
V41 - sheet
;
96 1 105 15 parsed_1f53 1
22
;
D42 - sheet
assign (resid 41 and name c) (resid 42 and name n)
(resid 42 and name ca)(resid 42 and name c) 1 -120.0 50.0 2
I44 - sheet
;
108 1 113 15 parsed_1f53 1
23 "S45 - sheet" 116 1 117 15 parsed_1f53 1
24
;
N48 - sheet
assign (resid 47 and name c) (resid 48 and name n)
(resid 48 and name ca)(resid 48 and name c) 1 -120.0 50.0 2
N49 - sheet
;
120 1 125 15 parsed_1f53 1
25
;
D50 - sheet
assign (resid 49 and name c) (resid 50 and name n)
(resid 50 and name ca)(resid 50 and name c) 1 -120.0 50.0 2
L51 - sheet
;
128 1 133 15 parsed_1f53 1
26 "I52 - sheet" 136 1 137 15 parsed_1f53 1
27 "Y53 - sheet" 140 1 141 15 parsed_1f53 1
28 "Y54 - sheet" 144 1 145 15 parsed_1f53 1
29 "D55 - sheet" 148 1 149 15 parsed_1f53 1
30 "N57 - sheet" 152 1 153 15 parsed_1f53 1
31 "D59 - sheet" 156 1 157 15 parsed_1f53 1
32
;
S60 - sheet
assign (resid 59 and name c) (resid 60 and name n)
(resid 60 and name ca)(resid 60 and name c) 1 -120.0 50.0 2
V61 - sheet
;
160 1 165 15 parsed_1f53 1
33 "R62 - sheet" 168 1 169 15 parsed_1f53 1
34 "V63 - sheet" 172 1 173 15 parsed_1f53 1
35 "H67 - sheet" 176 1 177 15 parsed_1f53 1
36 "D68 - sheet" 180 1 181 15 parsed_1f53 1
37 "I69 - sheet" 184 1 185 15 parsed_1f53 1
38 "T70 - sheet" 188 1 189 15 parsed_1f53 1
39
;
Y71 - sheet
assign (resid 70 and name c) (resid 71 and name n)
(resid 71 and name ca)(resid 71 and name c) 1 -120.0 50.0 2
K77 - sheet
assign (resid 76 and name c) (resid 77 and name n)
(resid 77 and name ca)(resid 77 and name c) 1 -120.0 50.0 2
V78 - sheet
assign (resid 77 and name c) (resid 78 and name n)
(resid 78 and name ca)(resid 78 and name c) 1 -120.0 50.0 2
N79 - sheet
;
192 1 205 15 parsed_1f53 1
40 "I81 - sheet" 208 1 209 15 parsed_1f53 1
41 "E82 - sheet" 212 1 213 15 parsed_1f53 1
42 "I83 - sheet" 216 1 217 15 parsed_1f53 1
43
;
L84 - sheet
assign (resid 83 and name c) (resid 84 and name n)
(resid 84 and name ca)(resid 84 and name c) 1 -120.0 50.0 2
;
220 1 223 73 parsed_1f53 1
stop_
save_
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