NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
52358 |
2kgg   |
16209 | cing | 2-parsed | STAR | dihedral angle | 53 |
data_2kgg_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2kgg
_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_2kgg 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2kgg
_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 2kgg "Master copy" parsed_2kgg
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2kgg
_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 2kgg.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2kgg 1
1 2kgg.mr . . XPLOR/CNS 2 distance NOE simple 780 parsed_2kgg 1
1 2kgg.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 12 parsed_2kgg 1
1 2kgg.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 53 parsed_2kgg 1
1 2kgg.mr . . XPLOR/CNS 5 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2kgg 1
1 2kgg.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2kgg 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2kgg
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.80 -99.74 . " " 1 . c " " 2 . n " " 2 . ca " " 2 . c parsed_2kgg 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.700 139.470 . " " 2 . n " " 2 . ca " " 2 . c " " 3 . n parsed_2kgg 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -143.50 -79.60 . " " 2 . c " " 3 . n " " 3 . ca " " 3 . c parsed_2kgg 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112.440 187.110 . " " 3 . n " " 3 . ca " " 3 . c " " 4 . n parsed_2kgg 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -148.400 -39.910 . " " 3 . c " " 4 . n " " 4 . ca " " 4 . c parsed_2kgg 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.53 170.65 . " " 4 . n " " 4 . ca " " 4 . c " " 5 . n parsed_2kgg 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.420 -49.750 . " " 5 . c " " 6 . n " " 6 . ca " " 6 . c parsed_2kgg 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.4 -17.2 . " " 6 . n " " 6 . ca " " 6 . c " " 7 . n parsed_2kgg 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 132.78 158.10 . " " 11 . n " " 11 . ca " " 11 . c " " 12 . n parsed_2kgg 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.1 -96.3 . " " 17 . c " " 18 . n " " 18 . ca " " 18 . c parsed_2kgg 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121.480 158.530 . " " 18 . n " " 18 . ca " " 18 . c " " 19 . n parsed_2kgg 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -147.2 -117.6 . " " 18 . c " " 19 . n " " 19 . ca " " 19 . c parsed_2kgg 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106.91 144.05 . " " 19 . n " " 19 . ca " " 19 . c " " 20 . n parsed_2kgg 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -132.90 -77.36 . " " 19 . c " " 20 . n " " 20 . ca " " 20 . c parsed_2kgg 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.62 137.98 . " " 20 . n " " 20 . ca " " 20 . c " " 21 . n parsed_2kgg 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.100 -51.890 . " " 21 . c " " 22 . n " " 22 . ca " " 22 . c parsed_2kgg 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136.700 -74.090 . " " 27 . c " " 28 . n " " 28 . ca " " 28 . c parsed_2kgg 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.85 188.57 . " " 28 . n " " 28 . ca " " 28 . c " " 29 . n parsed_2kgg 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.40 -86.22 . " " 28 . c " " 29 . n " " 29 . ca " " 29 . c parsed_2kgg 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108.450 160.800 . " " 29 . n " " 29 . ca " " 29 . c " " 30 . n parsed_2kgg 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.90 -49.66 . " " 29 . c " " 30 . n " " 30 . ca " " 30 . c parsed_2kgg 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 95.464 169.170 . " " 30 . n " " 30 . ca " " 30 . c " " 31 . n parsed_2kgg 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.420 -46.230 . " " 30 . c " " 31 . n " " 31 . ca " " 31 . c parsed_2kgg 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.89 -24.67 . " " 31 . n " " 31 . ca " " 31 . c " " 32 . n parsed_2kgg 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.09 -48.81 . " " 31 . c " " 32 . n " " 32 . ca " " 32 . c parsed_2kgg 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.550 -19.880 . " " 32 . n " " 32 . ca " " 32 . c " " 33 . n parsed_2kgg 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -83.190 -51.500 . " " 32 . c " " 33 . n " " 33 . ca " " 33 . c parsed_2kgg 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.870 -16.700 . " " 33 . n " " 33 . ca " " 33 . c " " 34 . n parsed_2kgg 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -127.700 -74.830 . " " 33 . c " " 34 . n " " 34 . ca " " 34 . c parsed_2kgg 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -28.1600 28.4450 . " " 34 . n " " 34 . ca " " 34 . c " " 35 . n parsed_2kgg 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -142.20 -64.02 . " " 35 . c " " 36 . n " " 36 . ca " " 36 . c parsed_2kgg 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119.070 148.760 . " " 36 . n " " 36 . ca " " 36 . c " " 37 . n parsed_2kgg 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.7 -56.9 . " " 36 . c " " 37 . n " " 37 . ca " " 37 . c parsed_2kgg 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.910 171.780 . " " 37 . n " " 37 . ca " " 37 . c " " 38 . n parsed_2kgg 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.170 -12.120 . " " 38 . n " " 38 . ca " " 38 . c " " 39 . n parsed_2kgg 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.710 -58.580 . " " 38 . c " " 39 . n " " 39 . ca " " 39 . c parsed_2kgg 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.52 -26.46 . " " 39 . n " " 39 . ca " " 39 . c " " 40 . n parsed_2kgg 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.300 -55.110 . " " 39 . c " " 40 . n " " 40 . ca " " 40 . c parsed_2kgg 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.150 -32.140 . " " 40 . n " " 40 . ca " " 40 . c " " 41 . n parsed_2kgg 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.350 -57.760 . " " 40 . c " " 41 . n " " 41 . ca " " 41 . c parsed_2kgg 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.910 -11.400 . " " 41 . n " " 41 . ca " " 41 . c " " 42 . n parsed_2kgg 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -106.000 -53.250 . " " 41 . c " " 42 . n " " 42 . ca " " 42 . c parsed_2kgg 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.510 -14.720 . " " 42 . n " " 42 . ca " " 42 . c " " 43 . n parsed_2kgg 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -155.700 -76.410 . " " 43 . c " " 44 . n " " 44 . ca " " 44 . c parsed_2kgg 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84.3445 190.3495 . " " 44 . n " " 44 . ca " " 44 . c " " 45 . n parsed_2kgg 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -129.5 -54.9 . " " 44 . c " " 45 . n " " 45 . ca " " 45 . c parsed_2kgg 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.200 144.190 . " " 45 . n " " 45 . ca " " 45 . c " " 46 . n parsed_2kgg 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136.30 -67.48 . " " 45 . c " " 46 . n " " 46 . ca " " 46 . c parsed_2kgg 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104.20 147.64 . " " 46 . n " " 46 . ca " " 46 . c " " 47 . n parsed_2kgg 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126.700 -87.970 . " " 46 . c " " 47 . n " " 47 . ca " " 47 . c parsed_2kgg 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103.370 154.160 . " " 47 . n " " 47 . ca " " 47 . c " " 48 . n parsed_2kgg 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.89 -47.53 . " " 50 . c " " 51 . n " " 51 . ca " " 51 . c parsed_2kgg 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.20 -25.22 . " " 51 . n " " 51 . ca " " 51 . c " " 52 . n parsed_2kgg 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 "following are dihedral angle restraints" 1 1 1 42 parsed_2kgg 1
2
;
assign
(segi " " and resi 22 and name n )
(segi " " and resi 22 and name ca )
(segi " " and resi 22 and name c )
(segi " " and resi 23 and name n )
1 130.43 43.95 2
assign
(segi " " and resi 24 and name c )
(segi " " and resi 25 and name n )
(segi " " and resi 25 and name ca )
(segi " " and resi 25 and name c )
1 -75.52 36.07 2
assign
(segi " " and resi 25 and name n )
(segi " " and resi 25 and name ca )
(segi " " and resi 25 and name c )
(segi " " and resi 26 and name n )
1 -31.61 56.05 2
assign
(segi " " and resi 25 and name c )
(segi " " and resi 26 and name n )
(segi " " and resi 26 and name ca )
(segi " " and resi 26 and name c )
1 -66.86 16.5 2
;
99 1 99 1 parsed_2kgg 1
3
;
assign
(segi " " and resi 26 and name n )
(segi " " and resi 26 and name ca )
(segi " " and resi 26 and name c )
(segi " " and resi 27 and name n )
1 -34.145 14.025 2
;
124 1 124 1 parsed_2kgg 1
4
;
assign
(segi " " and resi 26 and name c )
(segi " " and resi 27 and name n )
(segi " " and resi 27 and name ca )
(segi " " and resi 27 and name c )
1 -77.16 28.54 2
assign
(segi " " and resi 27 and name n )
(segi " " and resi 27 and name ca )
(segi " " and resi 27 and name c )
(segi " " and resi 28 and name n )
1 -24.78 23.16 2
;
130 1 130 1 parsed_2kgg 1
stop_
save_
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