NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
521807 |
2le3   |
17690 | cing | 2-parsed | STAR | dihedral angle | 75 |
data_2le3_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2le3
_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_2le3 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2le3
_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 2le3 "Master copy" parsed_2le3
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2le3
_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 2le3.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2le3 1
1 2le3.mr . . NMRPipe 2 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2le3 1
1 2le3.mr . . XPLOR/CNS 3 distance NOE simple 227 parsed_2le3 1
1 2le3.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 1 parsed_2le3 1
1 2le3.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 75 parsed_2le3 1
1 2le3.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2le3 1
stop_
save_
save_CNS/XPLOR_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2le3
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 5
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 210.000 . . 12 . N . 12 . CA . 12 . CB . 12 . CG parsed_2le3 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.000 0.000 . . 25 . N . 25 . CA . 25 . CB . 25 . CG parsed_2le3 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . . 28 . N . 28 . CA . 28 . CB . 28 . CG parsed_2le3 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.000 0.000 . . 30 . N . 30 . CA . 30 . CB . 30 . CG parsed_2le3 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 210.000 . . 32 . N . 32 . CA . 32 . CB . 32 . CG parsed_2le3 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.000 0.000 . . 33 . N . 33 . CA . 33 . CB . 33 . CG parsed_2le3 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.000 0.000 . . 37 . N . 37 . CA . 37 . CB . 37 . CG parsed_2le3 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.000 30.000 . . 10 . CA . 10 . CB . 10 . CG . 10 . CD1 parsed_2le3 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.000 30.000 . . 12 . CA . 12 . CB . 12 . CG . 12 . CD1 parsed_2le3 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -131.0 -51.0 . . 7 . c . 8 . n . 8 . ca . 8 . c parsed_2le3 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81.0 165.0 . . 8 . n . 8 . ca . 8 . c . 9 . n parsed_2le3 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -123.0 -71.0 . . 8 . c . 9 . n . 9 . ca . 9 . c parsed_2le3 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.0 2.0 . . 9 . n . 9 . ca . 9 . c . 10 . n parsed_2le3 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.0 -104.0 . . 9 . c . 10 . n . 10 . ca . 10 . c parsed_2le3 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127.0 167.0 . . 10 . n . 10 . ca . 10 . c . 11 . n parsed_2le3 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.8 -82.8 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_2le3 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107.9 153.3 . . 11 . n . 11 . ca . 11 . c . 12 . n parsed_2le3 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -142.2 -100.4 . . 11 . c . 12 . n . 12 . ca . 12 . c parsed_2le3 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112.6 145.4 . . 12 . n . 12 . ca . 12 . c . 13 . n parsed_2le3 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -141.7 -81.1 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_2le3 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103.9 150.9 . . 13 . n . 13 . ca . 13 . c . 14 . n parsed_2le3 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -124.9 -97.5 . . 13 . c . 14 . n . 14 . ca . 14 . c parsed_2le3 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.4 142.8 . . 14 . n . 14 . ca . 14 . c . 15 . n parsed_2le3 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.0 -51.0 . . 14 . c . 15 . n . 15 . ca . 15 . c parsed_2le3 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.0 186.0 . . 15 . n . 15 . ca . 15 . c . 16 . n parsed_2le3 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81.0 -37.0 . . 15 . c . 16 . n . 16 . ca . 16 . c parsed_2le3 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.0 -7.0 . . 16 . n . 16 . ca . 16 . c . 17 . n parsed_2le3 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -52.0 . . 16 . c . 17 . n . 17 . ca . 17 . c parsed_2le3 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -28.0 12.0 . . 17 . n . 17 . ca . 17 . c . 18 . n parsed_2le3 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -159.0 -107.0 . . 18 . c . 19 . n . 19 . ca . 19 . c parsed_2le3 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 174.0 . . 19 . n . 19 . ca . 19 . c . 20 . n parsed_2le3 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -159.9 -97.7 . . 19 . c . 20 . n . 20 . ca . 20 . c parsed_2le3 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106.3 139.7 . . 20 . n . 20 . ca . 20 . c . 21 . n parsed_2le3 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -147.9 -92.1 . . 20 . c . 21 . n . 21 . ca . 21 . c parsed_2le3 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.8 160.8 . . 21 . n . 21 . ca . 21 . c . 22 . n parsed_2le3 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.1 -89.5 . . 21 . c . 22 . n . 22 . ca . 22 . c parsed_2le3 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103.6 160.0 . . 22 . n . 22 . ca . 22 . c . 23 . n parsed_2le3 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.0 -104.2 . . 22 . c . 23 . n . 23 . ca . 23 . c parsed_2le3 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.8 172.6 . . 23 . n . 23 . ca . 23 . c . 24 . n parsed_2le3 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.8 -62.0 . . 23 . c . 24 . n . 24 . ca . 24 . c parsed_2le3 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142.4 187.8 . . 24 . n . 24 . ca . 24 . c . 25 . n parsed_2le3 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.7 -50.9 . . 24 . c . 25 . n . 25 . ca . 25 . c parsed_2le3 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.3 -27.5 . . 25 . n . 25 . ca . 25 . c . 26 . n parsed_2le3 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.1 -57.3 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_2le3 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.9 -21.7 . . 26 . n . 26 . ca . 26 . c . 27 . n parsed_2le3 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.7 -58.3 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_2le3 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.2 -27.0 . . 27 . n . 27 . ca . 27 . c . 28 . n parsed_2le3 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.3 -58.1 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_2le3 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.3 -26.1 . . 28 . n . 28 . ca . 28 . c . 29 . n parsed_2le3 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.0 -53.0 . . 28 . c . 29 . n . 29 . ca . 29 . c parsed_2le3 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.0 -33.0 . . 29 . n . 29 . ca . 29 . c . 30 . n parsed_2le3 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.0 -56.0 . . 29 . c . 30 . n . 30 . ca . 30 . c parsed_2le3 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.9 -27.7 . . 30 . n . 30 . ca . 30 . c . 31 . n parsed_2le3 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -54.4 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_2le3 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.7 -31.3 . . 31 . n . 31 . ca . 31 . c . 32 . n parsed_2le3 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.5 -52.9 . . 31 . c . 32 . n . 32 . ca . 32 . c parsed_2le3 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.2 -30.6 . . 32 . n . 32 . ca . 32 . c . 33 . n parsed_2le3 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.3 -45.1 . . 32 . c . 33 . n . 33 . ca . 33 . c parsed_2le3 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.0 -31.2 . . 33 . n . 33 . ca . 33 . c . 34 . n parsed_2le3 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.6 -45.4 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_2le3 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.9 -17.3 . . 34 . n . 34 . ca . 34 . c . 35 . n parsed_2le3 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -84.5 -47.1 . . 34 . c . 35 . n . 35 . ca . 35 . c parsed_2le3 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.9 -24.3 . . 35 . n . 35 . ca . 35 . c . 36 . n parsed_2le3 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.0 -47.0 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_2le3 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.0 -20.0 . . 36 . n . 36 . ca . 36 . c . 37 . n parsed_2le3 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -122.0 -54.0 . . 36 . c . 37 . n . 37 . ca . 37 . c parsed_2le3 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.0 16.0 . . 37 . n . 37 . ca . 37 . c . 38 . n parsed_2le3 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126.0 -34.0 . . 37 . c . 38 . n . 38 . ca . 38 . c parsed_2le3 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.0 38.0 . . 38 . n . 38 . ca . 38 . c . 39 . n parsed_2le3 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136.0 -68.0 . . 38 . c . 39 . n . 39 . ca . 39 . c parsed_2le3 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -35.0 41.0 . . 39 . n . 39 . ca . 39 . c . 40 . n parsed_2le3 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -214.0 90.0 . . 39 . c . 40 . n . 40 . ca . 40 . c parsed_2le3 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64.0 220.0 . . 40 . n . 40 . ca . 40 . c . 41 . n parsed_2le3 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -98.0 -62.0 . . 40 . c . 41 . n . 41 . ca . 41 . c parsed_2le3 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81.0 165.0 . . 41 . n . 41 . ca . 41 . c . 42 . n parsed_2le3 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
;
experimental Chi1 rotamers
note Phe10 is averaged
;
1 1 3 25 parsed_2le3 1
2 "empirical, immerse F10/F12 rings" 41 1 41 35 parsed_2le3 1
3 "talos+ predictions, 2 stddev range" 54 1 54 37 parsed_2le3 1
4
;
G18 talos+ prediction is wrong
assign (resid 17 and name c) (resid 18 and name n)
(resid 18 and name ca) (resid 18 and name c) 1.0 70.0 22.0 2
assign (resid 18 and name n) (resid 18 and name ca)
(resid 18 and name c) (resid 19 and name n) 1.0 38.0 26.0 2
;
106 1 110 78 parsed_2le3 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 8:18:05 PM GMT (wattos1)