NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
33534 |
1iet   |
cing | 2-parsed | STAR | dihedral angle | 51 |
data_1iet_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1iet
_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_1iet 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1iet
_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 1iet "Master copy" parsed_1iet
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1iet
_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 1iet.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1iet 1
1 1iet.mr . . XPLOR/CNS 2 distance NOE simple 289 parsed_1iet 1
1 1iet.mr . . XPLOR/CNS 3 distance NOE simple 272 parsed_1iet 1
1 1iet.mr . . XPLOR/CNS 4 distance NOE simple 182 parsed_1iet 1
1 1iet.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 22 parsed_1iet 1
1 1iet.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 51 parsed_1iet 1
1 1iet.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1iet 1
stop_
save_
save_CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1iet
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 4 . c . 5 . n . 5 . ca . 5 . c parsed_1iet 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 5 . c . 6 . n . 6 . ca . 6 . c parsed_1iet 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 8 . c . 9 . n . 9 . ca . 9 . c parsed_1iet 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 9 . c . 10 . n . 10 . ca . 10 . c parsed_1iet 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_1iet 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_1iet 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_1iet 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_1iet 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_1iet 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_1iet 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_1iet 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_1iet 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 32 . c . 33 . n . 33 . ca . 33 . c parsed_1iet 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 34 . c . 35 . n . 35 . ca . 35 . c parsed_1iet 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 37 . c . 38 . n . 38 . ca . 38 . c parsed_1iet 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 38 . c . 39 . n . 39 . ca . 39 . c parsed_1iet 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 0.0 . . 43 . c . 44 . n . 44 . ca . 44 . c parsed_1iet 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 62 . c . 63 . n . 63 . ca . 63 . c parsed_1iet 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 66 . c . 67 . n . 67 . ca . 67 . c parsed_1iet 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 69 . c . 70 . n . 70 . ca . 70 . c parsed_1iet 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 0.0 . . 70 . c . 71 . n . 71 . ca . 71 . c parsed_1iet 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 0.0 . . 72 . c . 73 . n . 73 . ca . 73 . c parsed_1iet 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 73 . c . 74 . n . 74 . ca . 74 . c parsed_1iet 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 75 . c . 76 . n . 76 . ca . 76 . c parsed_1iet 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 77 . c . 78 . n . 78 . ca . 78 . c parsed_1iet 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 79 . c . 80 . n . 80 . ca . 80 . c parsed_1iet 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 81 . c . 82 . n . 82 . ca . 82 . c parsed_1iet 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 82 . c . 83 . n . 83 . ca . 83 . c parsed_1iet 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 83 . c . 84 . n . 84 . ca . 84 . c parsed_1iet 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 84 . c . 85 . n . 85 . ca . 85 . c parsed_1iet 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 86 . c . 87 . n . 87 . ca . 87 . c parsed_1iet 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 87 . c . 88 . n . 88 . ca . 88 . c parsed_1iet 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 92 . c . 93 . n . 93 . ca . 93 . c parsed_1iet 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -80.0 . . 93 . c . 94 . n . 94 . ca . 94 . c parsed_1iet 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 4 . n . 4 . ca . 4 . cb . 4 . cg2 parsed_1iet 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 6 . n . 6 . ca . 6 . cb . 6 . cg parsed_1iet 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 7 . n . 7 . ca . 7 . cb . 7 . cg parsed_1iet 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 8 . n . 8 . ca . 8 . cb . 8 . og1 parsed_1iet 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 10 . n . 10 . ca . 10 . cb . 10 . cg parsed_1iet 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 15 . n . 15 . ca . 15 . cb . 15 . cg parsed_1iet 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 19 . n . 19 . ca . 19 . cb . 19 . cg parsed_1iet 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 21 . n . 21 . ca . 21 . cb . 21 . og1 parsed_1iet 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 22 . n . 22 . ca . 22 . cb . 22 . cg parsed_1iet 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 23 . n . 23 . ca . 23 . cb . 23 . cg2 parsed_1iet 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 29 . n . 29 . ca . 29 . cb . 29 . cg2 parsed_1iet 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 30 . n . 30 . ca . 30 . cb . 30 . cg parsed_1iet 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 31 . n . 31 . ca . 31 . cb . 31 . cg parsed_1iet 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 35 . n . 35 . ca . 35 . cb . 35 . cg parsed_1iet 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 39 . n . 39 . ca . 39 . cb . 39 . cg parsed_1iet 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 74 . n . 74 . ca . 74 . cb . 74 . cg parsed_1iet 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 83 . n . 83 . ca . 83 . cb . 83 . cg parsed_1iet 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
;
dihedrals
residue 5
;
1 1 2 14 parsed_1iet 1
2 "residue 6" 5 1 5 14 parsed_1iet 1
3 "residue 9" 8 1 8 14 parsed_1iet 1
4 "residue 10" 11 1 11 14 parsed_1iet 1
5 "residue 11" 14 1 14 14 parsed_1iet 1
6 "residue 13" 17 1 17 14 parsed_1iet 1
7 "residue 15" 20 1 20 14 parsed_1iet 1
8 "residue 17" 23 1 23 14 parsed_1iet 1
9 "residue 22" 26 1 26 14 parsed_1iet 1
10 "residue 23" 29 1 29 14 parsed_1iet 1
11 "residue 24" 32 1 32 14 parsed_1iet 1
12 "residue 25" 35 1 35 14 parsed_1iet 1
13 "residue 33" 38 1 38 14 parsed_1iet 1
14 "residue 35" 41 1 41 14 parsed_1iet 1
15 "residue 38" 44 1 44 14 parsed_1iet 1
16 "residue 39" 47 1 47 14 parsed_1iet 1
17 "residue 44" 50 1 50 14 parsed_1iet 1
18 "residue 63" 53 1 53 14 parsed_1iet 1
19 "residue 67" 56 1 56 14 parsed_1iet 1
20 "residue 70" 59 1 59 14 parsed_1iet 1
21 "residue 71" 62 1 62 14 parsed_1iet 1
22 "residue 73" 65 1 65 14 parsed_1iet 1
23 "residue 74" 68 1 68 14 parsed_1iet 1
24 "residue 76" 71 1 71 14 parsed_1iet 1
25 "residue 78" 74 1 74 14 parsed_1iet 1
26
;
residue 79
assign (resid 78 and name c ) (resid 79 and name n )
(resid 79 and name ca) (resid 79 and name c ) 1.0 -50.0 50.0 2
residue 80
;
77 1 80 14 parsed_1iet 1
27 "residue 82" 83 1 83 14 parsed_1iet 1
28 "residue 83" 86 1 86 14 parsed_1iet 1
29 "residue 84" 89 1 89 14 parsed_1iet 1
30 "residue 85" 92 1 92 14 parsed_1iet 1
31 "residue 87" 95 1 95 14 parsed_1iet 1
32 "residue 88" 98 1 98 14 parsed_1iet 1
33 "residue 93" 101 1 101 14 parsed_1iet 1
34 "residue 94" 104 1 104 14 parsed_1iet 1
35
;
chi
residue 4
;
107 1 108 11 parsed_1iet 1
36 "residue 6" 111 1 111 11 parsed_1iet 1
37 "residue 7" 114 1 114 11 parsed_1iet 1
38 "residue 8" 117 1 117 11 parsed_1iet 1
39 "residue 10" 120 1 120 12 parsed_1iet 1
40 "residue 15" 123 1 123 12 parsed_1iet 1
41 "residue 19" 126 1 126 12 parsed_1iet 1
42 "residue 21" 129 1 129 12 parsed_1iet 1
43 "residue 22" 132 1 132 12 parsed_1iet 1
44 "residue 23" 135 1 135 12 parsed_1iet 1
45 "residue 29" 138 1 138 12 parsed_1iet 1
46 "residue 30" 141 1 141 12 parsed_1iet 1
47 "residue 31" 144 1 144 12 parsed_1iet 1
48 "residue 35" 147 1 147 12 parsed_1iet 1
49 "residue 39" 150 1 150 12 parsed_1iet 1
50 "residue 74" 153 1 153 12 parsed_1iet 1
51 "residue 83" 156 1 156 12 parsed_1iet 1
stop_
save_
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