NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | item_count |
|
|
40524 |
1vii   |
cing | recoord | 2-parsed | STAR | dihedral angle | 41 |
data_1vii_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1vii
_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_1vii 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1vii
_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 1vii "Master copy" parsed_1vii
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1vii
_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 1vii.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1vii 1
1 1vii.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1vii 1
1 1vii.mr . . XPLOR/CNS 3 distance NOE simple 317 parsed_1vii 1
1 1vii.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1vii 1
1 1vii.mr . . XPLOR/CNS 5 distance NOE ambi 197 parsed_1vii 1
1 1vii.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1vii 1
1 1vii.mr . . XPLOR/CNS 7 distance "hydrogen bond" simple 18 parsed_1vii 1
1 1vii.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_1vii 1
1 1vii.mr . . XPLOR/CNS 9 "dihedral angle" "Not applicable" "Not applicable" 41 parsed_1vii 1
1 1vii.mr . . n/a 10 comment "Not applicable" "Not applicable" 0 parsed_1vii 1
1 1vii.mr . . "MR format" 11 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1vii 1
stop_
save_
save_CNS/XPLOR_dihedral_9
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1vii
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 9
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -45.0 . . 41 . c . 42 . n . 42 . ca . 42 . c parsed_1vii 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -35.0 . . 42 . c . 43 . n . 43 . ca . 43 . c parsed_1vii 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 43 . c . 44 . n . 44 . ca . 44 . c parsed_1vii 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -35.0 . . 44 . c . 45 . n . 45 . ca . 45 . c parsed_1vii 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -50.0 . . 45 . c . 46 . n . 46 . ca . 46 . c parsed_1vii 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 46 . c . 47 . n . 47 . ca . 47 . c parsed_1vii 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 47 . c . 48 . n . 48 . ca . 48 . c parsed_1vii 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -35.0 . . 48 . c . 49 . n . 49 . ca . 49 . c parsed_1vii 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -60.0 . . 49 . c . 50 . n . 50 . ca . 50 . c parsed_1vii 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 50 . c . 51 . n . 51 . ca . 51 . c parsed_1vii 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 52 . c . 53 . n . 53 . ca . 53 . c parsed_1vii 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -60.0 . . 53 . c . 54 . n . 54 . ca . 54 . c parsed_1vii 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 54 . c . 55 . n . 55 . ca . 55 . c parsed_1vii 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -35.0 . . 55 . c . 56 . n . 56 . ca . 56 . c parsed_1vii 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -40.0 . . 56 . c . 57 . n . 57 . ca . 57 . c parsed_1vii 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 57 . c . 58 . n . 58 . ca . 58 . c parsed_1vii 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 58 . c . 59 . n . 59 . ca . 59 . c parsed_1vii 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 59 . c . 60 . n . 60 . ca . 60 . c parsed_1vii 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -60.0 . . 60 . c . 61 . n . 61 . ca . 61 . c parsed_1vii 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 62 . c . 63 . n . 63 . ca . 63 . c parsed_1vii 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 63 . c . 64 . n . 64 . ca . 64 . c parsed_1vii 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -60.0 . . 64 . c . 65 . n . 65 . ca . 65 . c parsed_1vii 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 65 . c . 66 . n . 66 . ca . 66 . c parsed_1vii 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 66 . c . 67 . n . 67 . ca . 67 . c parsed_1vii 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 67 . c . 68 . n . 68 . ca . 68 . c parsed_1vii 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -35.0 . . 68 . c . 69 . n . 69 . ca . 69 . c parsed_1vii 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 69 . c . 70 . n . 70 . ca . 70 . c parsed_1vii 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -35.0 . . 70 . c . 71 . n . 71 . ca . 71 . c parsed_1vii 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -30.0 . . 71 . c . 72 . n . 72 . ca . 72 . c parsed_1vii 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 72 . c . 73 . n . 73 . ca . 73 . c parsed_1vii 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 74 . c . 75 . n . 75 . ca . 75 . c parsed_1vii 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165.0 -75.0 . . 75 . c . 76 . n . 76 . ca . 76 . c parsed_1vii 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 46 . n . 46 . ca . 46 . cb . 46 . cg parsed_1vii 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 47 . n . 47 . ca . 47 . cb . 47 . cg parsed_1vii 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 51 . n . 51 . ca . 51 . cb . 51 . cg parsed_1vii 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 53 . n . 53 . ca . 53 . cb . 53 . cg parsed_1vii 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 58 . n . 58 . ca . 58 . cb . 58 . cg parsed_1vii 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 60 . n . 60 . ca . 60 . cb . 60 . cg parsed_1vii 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 64 . n . 64 . ca . 64 . cb . 64 . cg parsed_1vii 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 66 . n . 66 . ca . 66 . cb . 66 . cg parsed_1vii 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 67 . n . 67 . ca . 67 . cb . 67 . cg parsed_1vii 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: minimum deviation = 30 degrees
! 42 6.1 Hz
;
1 1 2 20 parsed_1vii 1
2 "! 43 5.2 Hz" 5 3 5 21 parsed_1vii 1
3 "! 44 < 3 Hz" 8 3 8 20 parsed_1vii 1
4 "! 45 4.7 Hz" 11 3 11 22 parsed_1vii 1
5 "! 46 6.3 Hz" 14 3 14 21 parsed_1vii 1
6 "! 47 < 3Hz" 17 3 17 18 parsed_1vii 1
7 "! 48 4.1 Hz" 20 3 20 20 parsed_1vii 1
8 "! 49 4.8 Hz" 23 3 23 20 parsed_1vii 1
9 "! 50 7.3 Hz" 26 3 26 20 parsed_1vii 1
10 "! 51 9.0 Hz" 29 3 29 20 parsed_1vii 1
11
;
! 52 6.2 and 6.4 Hz (gly)
! 53 3.3 Hz
;
32 3 33 20 parsed_1vii 1
12 "! 54 6.9 Hz" 36 3 36 20 parsed_1vii 1
13 "! 55 < 3 Hz" 39 3 39 20 parsed_1vii 1
14 "! 56 4.5 Hz" 42 3 42 20 parsed_1vii 1
15 "! 57 5.7 Hz" 45 3 45 20 parsed_1vii 1
16 "! 58 3.3 Hz" 48 3 48 21 parsed_1vii 1
17 "! 59 3.8 Hz" 51 3 51 20 parsed_1vii 1
18 "! 60 9.1 Hz" 54 3 54 20 parsed_1vii 1
19 "! 61 6.9 Hz" 57 3 57 20 parsed_1vii 1
20
;
! 62 proline
! 63 < 3 Hz
;
60 3 61 19 parsed_1vii 1
21 "! 64 < 3 Hz" 64 3 64 19 parsed_1vii 1
22 "! 65 8.0 Hz" 67 3 67 19 parsed_1vii 1
23 "! 66 2.H Hz" 70 3 70 20 parsed_1vii 1
24 "! 67 4.0 Hz" 73 3 73 19 parsed_1vii 1
25 "! 68 4.3 Hz" 76 3 76 20 parsed_1vii 1
26 "! 69 4.6 Hz" 79 3 79 20 parsed_1vii 1
27 "! 70 4.2 Hz" 82 3 82 19 parsed_1vii 1
28 "! 71 4.8 Hz" 85 3 85 19 parsed_1vii 1
29 "! 72 4.5 Hz" 88 3 88 19 parsed_1vii 1
30 "! 73 8.9 Hz" 91 3 91 20 parsed_1vii 1
31
;
! 74 6.5, 6.5 Hz (gly)
! 75 9.7 Hz
;
94 3 95 19 parsed_1vii 1
32 "! 76 8.5 Hz" 98 3 98 20 parsed_1vii 1
33
;
!chi
!43
assign (resid 43 and name n) (resid 43 and name ca)
(resid 43 and name cb) (resid 43 and name cg) 1.0 60.0 -30.0 2
!46
;
101 1 105 7 parsed_1vii 1
34 !47 108 3 108 7 parsed_1vii 1
35 !51 111 3 111 7 parsed_1vii 1
36 !53 114 3 114 7 parsed_1vii 1
37 !58 117 3 117 7 parsed_1vii 1
38 !60 120 3 120 7 parsed_1vii 1
39 !64 123 3 123 7 parsed_1vii 1
40 !66 126 3 126 7 parsed_1vii 1
41 !67 129 3 129 7 parsed_1vii 1
42
;
!69
!assign (resid 69 and name n) (resid 69 and name ca)
! (resid 69 and name cb) (resid 69 and name cg) 1.0 -60.0 30.0 2
;
132 3 134 74 parsed_1vii 1
stop_
save_
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