NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
53720 |
2row   |
cing | 2-parsed | STAR | dihedral angle | 65 |
data_2row_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2row
_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_2row 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2row
_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 2row "Master copy" parsed_2row
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2row
_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 2row.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2row 1
1 2row.mr . . XPLOR/CNS 2 distance NOE simple 1820 parsed_2row 1
1 2row.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 32 parsed_2row 1
1 2row.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 65 parsed_2row 1
1 2row.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2row 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2row
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.31 -63.31 . . 4 . c . 5 . n . 5 . ca . 5 . c parsed_2row 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96.1 -56.1 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_2row 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.42 -54.42 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_2row 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -152.47 -28.47 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_2row 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.16 -66.16 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_2row 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.12 -76.12 . . 19 . c . 20 . n . 20 . ca . 20 . c parsed_2row 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -123.61 -55.61 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_2row 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.66 -69.66 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_2row 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136.76 -52.76 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_2row 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -163.59 -49.59 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_2row 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.41 -113.41 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_2row 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.85 -82.85 . . 29 . c . 30 . n . 30 . ca . 30 . c parsed_2row 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -167.29 -111.29 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_2row 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -137.84 -39.84 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_2row 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -168.12 -52.12 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_2row 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -151.46 -37.46 . . 37 . c . 38 . n . 38 . ca . 38 . c parsed_2row 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165.1 -109.1 . . 44 . c . 45 . n . 45 . ca . 45 . c parsed_2row 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -111.61 -39.61 . . 47 . c . 48 . n . 48 . ca . 48 . c parsed_2row 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -155.73 -71.73 . . 49 . c . 50 . n . 50 . ca . 50 . c parsed_2row 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -162.89 -90.89 . . 53 . c . 54 . n . 54 . ca . 54 . c parsed_2row 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -187.19 -63.19 . . 54 . c . 55 . n . 55 . ca . 55 . c parsed_2row 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -169.59 -75.59 . . 55 . c . 56 . n . 56 . ca . 56 . c parsed_2row 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -161.1 -51.1 . . 56 . c . 57 . n . 57 . ca . 57 . c parsed_2row 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.87 -88.87 . . 62 . c . 63 . n . 63 . ca . 63 . c parsed_2row 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.03 -100.03 . . 63 . c . 64 . n . 64 . ca . 64 . c parsed_2row 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.75 -51.75 . . 65 . c . 66 . n . 66 . ca . 66 . c parsed_2row 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.23 -49.23 . . 66 . c . 67 . n . 67 . ca . 67 . c parsed_2row 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.81 -49.81 . . 67 . c . 68 . n . 68 . ca . 68 . c parsed_2row 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.53 -62.53 . . 68 . c . 69 . n . 69 . ca . 69 . c parsed_2row 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.18 -52.18 . . 69 . c . 70 . n . 70 . ca . 70 . c parsed_2row 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -106.78 -58.78 . . 70 . c . 71 . n . 71 . ca . 71 . c parsed_2row 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.34 -60.34 . . 75 . c . 76 . n . 76 . ca . 76 . c parsed_2row 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89.06 -45.06 . . 78 . c . 79 . n . 79 . ca . 79 . c parsed_2row 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.32 174.32 . . 5 . n . 5 . ca . 5 . c . 6 . n parsed_2row 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97.04 173.04 . . 11 . n . 11 . ca . 11 . c . 12 . n parsed_2row 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.4 -18.4 . . 15 . n . 15 . ca . 15 . c . 16 . n parsed_2row 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122.35 174.35 . . 18 . n . 18 . ca . 18 . c . 19 . n parsed_2row 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91.22 175.22 . . 19 . n . 19 . ca . 19 . c . 20 . n parsed_2row 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.67 147.67 . . 20 . n . 20 . ca . 20 . c . 21 . n parsed_2row 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102.3 150.3 . . 21 . n . 21 . ca . 21 . c . 22 . n parsed_2row 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.82 156.82 . . 25 . n . 25 . ca . 25 . c . 26 . n parsed_2row 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.46 159.46 . . 27 . n . 27 . ca . 27 . c . 28 . n parsed_2row 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.24 180.24 . . 28 . n . 28 . ca . 28 . c . 29 . n parsed_2row 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.32 179.32 . . 30 . n . 30 . ca . 30 . c . 31 . n parsed_2row 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122.65 178.65 . . 31 . n . 31 . ca . 31 . c . 32 . n parsed_2row 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113.54 177.54 . . 34 . n . 34 . ca . 34 . c . 35 . n parsed_2row 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111.72 151.72 . . 36 . n . 36 . ca . 36 . c . 37 . n parsed_2row 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.77 184.77 . . 38 . n . 38 . ca . 38 . c . 39 . n parsed_2row 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124.77 190.77 . . 46 . n . 46 . ca . 46 . c . 47 . n parsed_2row 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.56 1.44 . . 48 . n . 48 . ca . 48 . c . 49 . n parsed_2row 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.52 175.52 . . 50 . n . 50 . ca . 50 . c . 51 . n parsed_2row 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112.78 178.78 . . 54 . n . 54 . ca . 54 . c . 55 . n parsed_2row 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107.59 173.59 . . 55 . n . 55 . ca . 55 . c . 56 . n parsed_2row 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.41 156.41 . . 56 . n . 56 . ca . 56 . c . 57 . n parsed_2row 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97.59 145.59 . . 57 . n . 57 . ca . 57 . c . 58 . n parsed_2row 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 134.32 178.32 . . 63 . n . 63 . ca . 63 . c . 64 . n parsed_2row 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104.14 186.14 . . 64 . n . 64 . ca . 64 . c . 65 . n parsed_2row 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.25 -32.25 . . 66 . n . 66 . ca . 66 . c . 67 . n parsed_2row 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.62 -17.62 . . 67 . n . 67 . ca . 67 . c . 68 . n parsed_2row 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -4.0 . . 68 . n . 68 . ca . 68 . c . 69 . n parsed_2row 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.31 -28.31 . . 69 . n . 69 . ca . 69 . c . 70 . n parsed_2row 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.99 -15.99 . . 70 . n . 70 . ca . 70 . c . 71 . n parsed_2row 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -41.42 18.58 . . 71 . n . 71 . ca . 71 . c . 72 . n parsed_2row 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.92 148.92 . . 76 . n . 76 . ca . 76 . c . 77 . n parsed_2row 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.28 146.28 . . 79 . n . 79 . ca . 79 . c . 80 . n parsed_2row 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
;
restraints dihedral reset
phi.tbl
;
1 1 5 2 parsed_2row 1
2
;
assign (resid 22 and name c ) (resid 23 and name n )
(resid 23 and name ca ) (resid 23 and name c ) 1 -125.1 45 2
;
23 1 24 72 parsed_2row 1
3
;
assign (resid 45 and name c ) (resid 46 and name n )
(resid 46 and name ca ) (resid 46 and name c ) 1 -132.53 41 2
;
43 1 44 73 parsed_2row 1
4 psi.tbl 78 1 79 2 parsed_2row 1
5
;
assign (resid 22 and name n ) (resid 22 and name ca )
(resid 22 and name c ) (resid 23 and name n ) 1 126.67 22 2
;
94 1 95 74 parsed_2row 1
6
;
assign (resid 45 and name n ) (resid 45 and name ca )
(resid 45 and name c ) (resid 46 and name n ) 1 156.68 24 2
;
112 1 113 74 parsed_2row 1
stop_
save_
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