NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
281371 |
2kpi   |
16556 | cing | 2-parsed | STAR | dihedral angle | 58 |
data_2kpi_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2kpi
_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_2kpi 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2kpi
_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 2kpi "Master copy" parsed_2kpi
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2kpi
_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 2kpi.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2kpi 1
1 2kpi.mr . . XPLOR/CNS 2 distance NOE simple 339 parsed_2kpi 1
1 2kpi.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 24 parsed_2kpi 1
1 2kpi.mr . . XPLOR/CNS 4 distance "general distance" simple 4 parsed_2kpi 1
1 2kpi.mr . . XPLOR/CNS 5 distance "disulfide bond" simple 6 parsed_2kpi 1
1 2kpi.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 58 parsed_2kpi 1
1 2kpi.mr . . XPLOR/CNS 7 "chemical shift" "Not applicable" "Not applicable" 0 parsed_2kpi 1
1 2kpi.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2kpi 1
stop_
save_
save_CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2kpi
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -176.8 -36.8 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2kpi 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89.9 186.5 . . 11 . N . 11 . CA . 11 . C . 12 . N parsed_2kpi 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -155.5 -71.3 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2kpi 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97.3 157.3 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_2kpi 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -143.7 -59.3 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2kpi 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119.2 179.2 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_2kpi 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -153.4 -57.6 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_2kpi 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.2 179.4 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_2kpi 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -162.1 -102.1 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_2kpi 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106.7 166.7 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_2kpi 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.7 -60.7 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_2kpi 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.6 154.6 . . 22 . N . 22 . CA . 22 . C . 23 . N parsed_2kpi 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.4 -90.4 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2kpi 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103.7 163.7 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_2kpi 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -181.8 -103.2 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_2kpi 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.7 185.7 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_2kpi 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_2kpi 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.1 160.1 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_2kpi 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -146.4 -79.0 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_2kpi 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84.0 177.4 . . 28 . N . 28 . CA . 28 . C . 29 . N parsed_2kpi 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.9 -31.9 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_2kpi 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.5 2.5 . . 32 . N . 32 . CA . 32 . C . 33 . N parsed_2kpi 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126.7 -66.7 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_2kpi 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -23.1 41.7 . . 33 . N . 33 . CA . 33 . C . 34 . N parsed_2kpi 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -198.6 -58.6 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_2kpi 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.9 165.9 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_2kpi 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -143.0 -57.6 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_2kpi 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101.3 173.7 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_2kpi 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.5 -44.5 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_2kpi 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121.9 181.9 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_2kpi 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -127.5 -54.9 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_2kpi 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.6 159.4 . . 40 . N . 40 . CA . 40 . C . 41 . N parsed_2kpi 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -174.0 -82.8 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_2kpi 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 95.0 155.0 . . 41 . N . 41 . CA . 41 . C . 42 . N parsed_2kpi 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51.3 111.3 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_2kpi 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -35.2 30.4 . . 43 . N . 43 . CA . 43 . C . 44 . N parsed_2kpi 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -139.3 -69.1 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_2kpi 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86.5 166.9 . . 44 . N . 44 . CA . 44 . C . 45 . N parsed_2kpi 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.7 -35.7 . . 44 . C . 45 . N . 45 . CA . 45 . C parsed_2kpi 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118.9 178.9 . . 45 . N . 45 . CA . 45 . C . 46 . N parsed_2kpi 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.7 -57.1 . . 45 . C . 46 . N . 46 . CA . 46 . C parsed_2kpi 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.8 150.8 . . 46 . N . 46 . CA . 46 . C . 47 . N parsed_2kpi 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.7 -42.3 . . 47 . C . 48 . N . 48 . CA . 48 . C parsed_2kpi 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117.5 193.7 . . 48 . N . 48 . CA . 48 . C . 49 . N parsed_2kpi 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.7 -26.7 . . 48 . C . 49 . N . 49 . CA . 49 . C parsed_2kpi 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.7 -13.7 . . 49 . N . 49 . CA . 49 . C . 50 . N parsed_2kpi 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -97.6 -37.6 . . 49 . C . 50 . N . 50 . CA . 50 . C parsed_2kpi 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.7 14.3 . . 50 . N . 50 . CA . 50 . C . 51 . N parsed_2kpi 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -132.0 -72.0 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_2kpi 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -38.6 33.2 . . 51 . N . 51 . CA . 51 . C . 52 . N parsed_2kpi 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.4 -26.4 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_2kpi 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86.7 175.1 . . 52 . N . 52 . CA . 52 . C . 53 . N parsed_2kpi 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.2 -78.4 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_2kpi 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.8 181.2 . . 53 . N . 53 . CA . 53 . C . 54 . N parsed_2kpi 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -50.0 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_2kpi 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114.9 174.9 . . 54 . N . 54 . CA . 54 . C . 55 . N parsed_2kpi 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.8 -31.8 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_2kpi 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.2 186.2 . . 55 . N . 55 . CA . 55 . C . 56 . N parsed_2kpi 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
;
assign (resid 7 and name C ) (resid 8 and name N )
(resid 8 and name CA ) (resid 8 and name C ) 1.0 -72.3 30.0 2
assign (resid 8 and name N ) (resid 8 and name CA )
(resid 8 and name C ) (resid 9 and name N ) 1.0 -38.0 30.0 2
assign (resid 8 and name C ) (resid 9 and name N )
(resid 9 and name CA ) (resid 9 and name C ) 1.0 -83.7 46.6 2
assign (resid 9 and name N ) (resid 9 and name CA )
(resid 9 and name C ) (resid 10 and name N ) 1.0 -24.3 44.1 2
;
1 1 8 87 parsed_2kpi 1
2
;
assign (resid 13 and name N ) (resid 13 and name CA )
(resid 13 and name C ) (resid 14 and name N ) 1.0 120.4 31.3 2
assign (resid 13 and name C ) (resid 14 and name N )
(resid 14 and name CA ) (resid 14 and name C ) 1.0 -60.9 30.0 2
assign (resid 14 and name N ) (resid 14 and name CA )
(resid 14 and name C ) (resid 15 and name N ) 1.0 146.7 30.0 2
assign (resid 14 and name C ) (resid 15 and name N )
(resid 15 and name CA ) (resid 15 and name C ) 1.0 -83.2 35.1 2
assign (resid 15 and name N ) (resid 15 and name CA )
(resid 15 and name C ) (resid 16 and name N ) 1.0 -22.4 30.0 2
assign (resid 16 and name C ) (resid 17 and name N )
(resid 17 and name CA ) (resid 17 and name C ) 1.0 -89.1 70.0 2
assign (resid 17 and name N ) (resid 17 and name CA )
(resid 17 and name C ) (resid 18 and name N ) 1.0 141.4 60.6 2
assign (resid 17 and name C ) (resid 18 and name N )
(resid 18 and name CA ) (resid 18 and name C ) 1.0 -84.5 70.0 2
assign (resid 18 and name N ) (resid 18 and name CA )
(resid 18 and name C ) (resid 19 and name N ) 1.0 143.4 70.0 2
assign (resid 18 and name C ) (resid 19 and name N )
(resid 19 and name CA ) (resid 19 and name C ) 1.0 -66.8 30.0 2
;
19 1 38 87 parsed_2kpi 1
3
;
assign (resid 29 and name C ) (resid 30 and name N )
(resid 30 and name CA ) (resid 30 and name C ) 1.0 -100.3 49.9 2
assign (resid 30 and name N ) (resid 30 and name CA )
(resid 30 and name C ) (resid 31 and name N ) 1.0 129.9 37.6 2
assign (resid 30 and name C ) (resid 31 and name N )
(resid 31 and name CA ) (resid 31 and name C ) 1.0 -22.8 70.0 2
assign (resid 31 and name N ) (resid 31 and name CA )
(resid 31 and name C ) (resid 32 and name N ) 1.0 169.3 70.0 2
;
69 1 76 87 parsed_2kpi 1
4
;
assign (resid 46 and name C ) (resid 47 and name N )
(resid 47 and name CA ) (resid 47 and name C ) 1.0 -101.0 50.5 2
assign (resid 47 and name N ) (resid 47 and name CA )
(resid 47 and name C ) (resid 48 and name N ) 1.0 141.2 60.0 2
;
121 1 124 87 parsed_2kpi 1
5 "created by AutoStructure/RPF Version 2.2.1 Copyright(C) 2007" 157 1 157 64 parsed_2kpi 1
stop_
save_
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