NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
42019 |
1xut   |
6384 | cing | 2-parsed | STAR | dihedral angle | 98 |
data_1xut_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1xut
_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_1xut 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1xut
_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 1xut "Master copy" parsed_1xut
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1xut
_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 1xut.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1xut 1
1 1xut.mr . . XPLOR/CNS 2 distance NOE simple 466 parsed_1xut 1
1 1xut.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 98 parsed_1xut 1
1 1xut.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1xut 1
1 1xut.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1xut 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1xut
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 3
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 290.0 . A 8 . cb A 8 . sg A 23 . sg A 23 . cb parsed_1xut 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 110.0 . A 8 . cb A 8 . sg A 23 . sg A 23 . cb parsed_1xut 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 290.0 . A 26 . cb A 26 . sg A 37 . sg A 37 . cb parsed_1xut 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 110.0 . A 26 . cb A 26 . sg A 37 . sg A 37 . cb parsed_1xut 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 290.0 . A 30 . cb A 30 . sg A 41 . sg A 41 . cb parsed_1xut 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 110.0 . A 30 . cb A 30 . sg A 41 . sg A 41 . cb parsed_1xut 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 330.0 . A 8 . n A 8 . ca A 8 . cb A 8 . sg parsed_1xut 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 90.0 . A 8 . n A 8 . ca A 8 . cb A 8 . sg parsed_1xut 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 210.0 . A 8 . n A 8 . ca A 8 . cb A 8 . sg parsed_1xut 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 330.0 . A 23 . n A 23 . ca A 23 . cb A 23 . sg parsed_1xut 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 90.0 . A 23 . n A 23 . ca A 23 . cb A 23 . sg parsed_1xut 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 210.0 . A 23 . n A 23 . ca A 23 . cb A 23 . sg parsed_1xut 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 330.0 . A 26 . n A 26 . ca A 26 . cb A 26 . sg parsed_1xut 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 90.0 . A 26 . n A 26 . ca A 26 . cb A 26 . sg parsed_1xut 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 210.0 . A 26 . n A 26 . ca A 26 . cb A 26 . sg parsed_1xut 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 1 . c A 2 . n A 2 . ca A 2 . c parsed_1xut 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 3 . c A 4 . n A 4 . ca A 4 . c parsed_1xut 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 4 . c A 5 . n A 5 . ca A 5 . c parsed_1xut 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -106.0 -46.0 . A 5 . c A 6 . n A 6 . ca A 6 . c parsed_1xut 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 20.0 . A 6 . n A 6 . ca A 6 . c A 7 . n parsed_1xut 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 6 . c A 7 . n A 7 . ca A 7 . c parsed_1xut 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -163.0 -103.0 . A 7 . c A 8 . n A 8 . ca A 8 . c parsed_1xut 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.0 195.0 . A 8 . n A 8 . ca A 8 . c A 9 . n parsed_1xut 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -118.0 -58.0 . A 8 . c A 9 . n A 9 . ca A 9 . c parsed_1xut 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.0 176.0 . A 9 . n A 9 . ca A 9 . c A 10 . n parsed_1xut 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.0 -34.0 . A 9 . c A 10 . n A 10 . ca A 10 . c parsed_1xut 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.0 8.0 . A 10 . n A 10 . ca A 10 . c A 11 . n parsed_1xut 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 10 . c A 11 . n A 11 . ca A 11 . c parsed_1xut 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.0 -33.0 . A 11 . c A 12 . n A 12 . ca A 12 . c parsed_1xut 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.0 2.0 . A 12 . n A 12 . ca A 12 . c A 13 . n parsed_1xut 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -100.0 . A 13 . c A 14 . n A 14 . ca A 14 . c parsed_1xut 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.0 196.0 . A 14 . n A 14 . ca A 14 . c A 15 . n parsed_1xut 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -173.0 -113.0 . A 14 . c A 15 . n A 15 . ca A 15 . c parsed_1xut 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.0 190.0 . A 15 . n A 15 . ca A 15 . c A 16 . n parsed_1xut 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . A 15 . n A 15 . ca A 15 . cb A 15 . CG parsed_1xut 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -117.0 -57.0 . A 15 . c A 16 . n A 16 . ca A 16 . c parsed_1xut 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 165.0 . A 16 . n A 16 . ca A 16 . c A 17 . n parsed_1xut 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 16 . n A 16 . ca A 16 . cb A 16 . CG parsed_1xut 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126.0 -66.0 . A 16 . c A 17 . n A 17 . ca A 17 . c parsed_1xut 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84.0 164.0 . A 17 . n A 17 . ca A 17 . c A 18 . n parsed_1xut 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 -32.0 . A 17 . c A 18 . n A 18 . ca A 18 . c parsed_1xut 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.0 9.0 . A 18 . n A 18 . ca A 18 . c A 19 . n parsed_1xut 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.0 -39.0 . A 18 . c A 19 . n A 19 . ca A 19 . c parsed_1xut 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.0 8.0 . A 19 . n A 19 . ca A 19 . c A 20 . n parsed_1xut 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . A 19 . n A 19 . ca A 19 . cb A 19 . CG parsed_1xut 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 330.0 . A 19 . n A 19 . ca A 19 . cb A 19 . CG parsed_1xut 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -111.0 -51.0 . A 19 . c A 20 . n A 20 . ca A 20 . c parsed_1xut 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.0 34.0 . A 20 . n A 20 . ca A 20 . c A 21 . n parsed_1xut 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 20 . n A 20 . ca A 20 . cb A 20 . CG parsed_1xut 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27.0 87.0 . A 20 . c A 21 . n A 21 . ca A 21 . c parsed_1xut 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 80.0 . A 21 . n A 21 . ca A 21 . c A 22 . n parsed_1xut 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -156.0 -96.0 . A 21 . c A 22 . n A 22 . ca A 22 . c parsed_1xut 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101.0 181.0 . A 22 . n A 22 . ca A 22 . c A 23 . n parsed_1xut 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.0 -104.0 . A 22 . c A 23 . n A 23 . ca A 23 . c parsed_1xut 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91.0 171.0 . A 23 . n A 23 . ca A 23 . c A 24 . n parsed_1xut 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.0 -73.0 . A 23 . c A 24 . n A 24 . ca A 24 . c parsed_1xut 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91.0 171.0 . A 24 . n A 24 . ca A 24 . c A 25 . n parsed_1xut 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 24 . n A 24 . ca A 24 . cb A 24 . CG1 parsed_1xut 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138.0 -78.0 . A 24 . c A 25 . n A 25 . ca A 25 . c parsed_1xut 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88.0 168.0 . A 25 . n A 25 . ca A 25 . c A 26 . n parsed_1xut 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -154.0 -94.0 . A 25 . c A 26 . n A 26 . ca A 26 . c parsed_1xut 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.0 -39.0 . A 26 . c A 27 . n A 27 . ca A 27 . c parsed_1xut 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.0 7.0 . A 27 . n A 27 . ca A 27 . c A 28 . n parsed_1xut 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -44.0 . A 27 . c A 28 . n A 28 . ca A 28 . c parsed_1xut 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.0 7.0 . A 28 . n A 28 . ca A 28 . c A 29 . n parsed_1xut 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 28 . c A 29 . n A 29 . ca A 29 . c parsed_1xut 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . A 29 . n A 29 . ca A 29 . cb A 29 . CG1 parsed_1xut 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117.0 197.0 . A 30 . n A 30 . ca A 30 . c A 31 . n parsed_1xut 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . A 30 . n A 30 . ca A 30 . cb A 30 . sg parsed_1xut 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 330.0 . A 30 . n A 30 . ca A 30 . cb A 30 . sg parsed_1xut 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 31 . c A 32 . n A 32 . ca A 32 . c parsed_1xut 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . A 32 . n A 32 . ca A 32 . cb A 32 . CG parsed_1xut 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -132.0 -72.0 . A 32 . c A 33 . n A 33 . ca A 33 . c parsed_1xut 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89.0 169.0 . A 33 . n A 33 . ca A 33 . c A 34 . n parsed_1xut 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . A 33 . n A 33 . ca A 33 . cb A 33 . CG parsed_1xut 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103.0 183.0 . A 34 . n A 34 . ca A 34 . c A 35 . n parsed_1xut 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -88.0 -28.0 . A 34 . c A 35 . n A 35 . ca A 35 . c parsed_1xut 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.0 8.0 . A 35 . n A 35 . ca A 35 . c A 36 . n parsed_1xut 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.0 -48.0 . A 35 . c A 36 . n A 36 . ca A 36 . c parsed_1xut 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.0 25.0 . A 36 . n A 36 . ca A 36 . c A 37 . n parsed_1xut 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 36 . c A 37 . n A 37 . ca A 37 . c parsed_1xut 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 37 . n A 37 . ca A 37 . cb A 37 . sg parsed_1xut 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.0 -34.0 . A 37 . c A 38 . n A 38 . ca A 38 . c parsed_1xut 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 0.0 . A 38 . n A 38 . ca A 38 . c A 39 . n parsed_1xut 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.0 -31.0 . A 38 . c A 39 . n A 39 . ca A 39 . c parsed_1xut 1
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81.0 -1.0 . A 39 . n A 39 . ca A 39 . c A 40 . n parsed_1xut 1
87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 39 . c A 40 . n A 40 . ca A 40 . c parsed_1xut 1
88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 40 . n A 40 . ca A 40 . cb A 40 . cg parsed_1xut 1
89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 40 . c A 41 . n A 41 . ca A 41 . c parsed_1xut 1
90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . A 41 . n A 41 . ca A 41 . cb A 41 . sg parsed_1xut 1
91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 330.0 . A 41 . n A 41 . ca A 41 . cb A 41 . sg parsed_1xut 1
92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.0 -106.0 . A 41 . c A 42 . n A 42 . ca A 42 . c parsed_1xut 1
93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107.0 187.0 . A 42 . n A 42 . ca A 42 . c A 43 . n parsed_1xut 1
94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 42 . c A 43 . n A 43 . ca A 43 . c parsed_1xut 1
95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 43 . c A 44 . n A 44 . ca A 44 . c parsed_1xut 1
96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . A 44 . n A 44 . ca A 44 . cb A 44 . CG parsed_1xut 1
97 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 44 . c A 45 . n A 45 . ca A 45 . c parsed_1xut 1
98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . A 45 . c A 46 . n A 46 . ca A 46 . c parsed_1xut 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
;
set message=on set echo=off end
Dihedral restraints
manual disulfide chi3 restraints
;
1 1 5 35 parsed_1xut 1
2
;
manual CYS CHI1 restrains (no HNHB data)
8 CYS CHI1_manual
;
20 1 22 23 parsed_1xut 1
3 "23 CYS CHI1_manual" 29 1 29 24 parsed_1xut 1
4 "26 CYS CHI1_manual" 36 1 37 24 parsed_1xut 1
5
;
REAL EXPERIMENTAL RESTRAINTS START HERE
1 GLY PHI_talos
assign (resid 0 and name c and segid A )(resid 1 and name n and segid A )
(resid 1 and name ca and segid A )(resid 1 and name c and segid A ) 1.0 0.0 179.0 2
1 GLY PSI_talos
assign (resid 1 and name n and segid A )(resid 1 and name ca and segid A )
(resid 1 and name c and segid A )(resid 2 and name n and segid A ) 1.0 0.0 179.0 2
2 SER PHI_talos
;
44 1 55 22 parsed_1xut 1
6
;
2 SER PSI_talos
assign (resid 2 and name n and segid A )(resid 2 and name ca and segid A )
(resid 2 and name c and segid A )(resid 3 and name n and segid A ) 1.0 0.0 179.0 2
3 PRO PSI_talos
assign (resid 3 and name n and segid A )(resid 3 and name ca and segid A )
(resid 3 and name c and segid A )(resid 4 and name n and segid A ) 1.0 0.0 179.0 2
4 TRP PHI_talos
;
58 1 65 22 parsed_1xut 1
7
;
4 TRP PSI_talos
assign (resid 4 and name n and segid A )(resid 4 and name ca and segid A )
(resid 4 and name c and segid A )(resid 5 and name n and segid A ) 1.0 0.0 179.0 2
5 SER PHI_talos
;
68 1 72 22 parsed_1xut 1
8
;
5 SER PSI_talos
assign (resid 5 and name n and segid A )(resid 5 and name ca and segid A )
(resid 5 and name c and segid A )(resid 6 and name n and segid A ) 1.0 0.0 179.0 2
6 LEU PHI_talos
;
75 1 79 22 parsed_1xut 1
9 "6 LEU PSI_talos" 82 1 82 22 parsed_1xut 1
10 "7 SER PHI_talos" 85 1 86 22 parsed_1xut 1
11
;
7 SER PSI_talos
assign (resid 7 and name n and segid A )(resid 7 and name ca and segid A )
(resid 7 and name c and segid A )(resid 8 and name n and segid A ) 1.0 0.0 179.0 2
8 CYS PHI_talos
;
89 1 93 22 parsed_1xut 1
12 "8 CYS PSI_talos" 96 1 96 22 parsed_1xut 1
13 "9 ARG PHI_talos" 99 1 100 22 parsed_1xut 1
14 "9 ARG PSI_talos" 103 1 103 22 parsed_1xut 1
15 "10 LYS PHI_talos" 106 1 107 22 parsed_1xut 1
16 "10 LYS PSI_talos" 110 1 110 22 parsed_1xut 1
17 "11 GLU PHI_talos" 113 1 114 22 parsed_1xut 1
18
;
11 GLU PSI_talos
assign (resid 11 and name n and segid A )(resid 11 and name ca and segid A )
(resid 11 and name c and segid A )(resid 12 and name n and segid A ) 1.0 0.0 179.0 2
12 GLN PHI_talos
;
117 1 121 22 parsed_1xut 1
19 "12 GLN PSI_talos" 124 1 124 22 parsed_1xut 1
20
;
13 GLY PHI_talos
assign (resid 12 and name c and segid A )(resid 13 and name n and segid A )
(resid 13 and name ca and segid A )(resid 13 and name c and segid A ) 1.0 0.0 179.0 2
13 GLY PSI_talos
assign (resid 13 and name n and segid A )(resid 13 and name ca and segid A )
(resid 13 and name c and segid A )(resid 14 and name n and segid A ) 1.0 0.0 179.0 2
14 LYS PHI_talos
;
127 1 135 22 parsed_1xut 1
21 "14 LYS PSI_talos" 138 1 138 22 parsed_1xut 1
22 "15 PHE PHI_talos" 141 1 142 22 parsed_1xut 1
23 "15 PHE PSI_talos" 145 1 145 22 parsed_1xut 1
24 "15 PHE CHI1_manual" 148 1 148 24 parsed_1xut 1
25 "16 TYR PHI_talos" 151 1 152 22 parsed_1xut 1
26 "16 TYR PSI_talos" 155 1 155 22 parsed_1xut 1
27 "16 TYR CHI1_manual" 158 1 158 24 parsed_1xut 1
28 "17 ASP PHI_talos" 161 1 162 22 parsed_1xut 1
29 "17 ASP PSI_talos" 165 1 165 22 parsed_1xut 1
30 "18 HIS PHI_talos" 168 1 169 22 parsed_1xut 1
31 "18 HIS PSI_talos" 172 1 172 22 parsed_1xut 1
32 "19 LEU PHI_talos" 175 1 176 22 parsed_1xut 1
33 "19 LEU PSI_talos" 179 1 179 22 parsed_1xut 1
34 "19 LEU CHI1_hnhb" 182 1 182 22 parsed_1xut 1
35 "20 LEU PHI_talos" 187 1 188 22 parsed_1xut 1
36 "20 LEU PSI_talos" 191 1 191 22 parsed_1xut 1
37 "20 LEU CHI1_hnhb" 194 1 194 22 parsed_1xut 1
38 "21 ARG PHI_talos" 197 1 198 22 parsed_1xut 1
39 "21 ARG PSI_talos" 201 1 201 22 parsed_1xut 1
40 "22 ASP PHI_talos" 204 1 205 22 parsed_1xut 1
41 "22 ASP PSI_talos" 208 1 208 22 parsed_1xut 1
42 "23 CYS PHI_talos" 211 1 212 22 parsed_1xut 1
43 "23 CYS PSI_talos" 215 1 215 22 parsed_1xut 1
44 "24 ILE PHI_talos" 218 1 219 22 parsed_1xut 1
45 "24 ILE PSI_talos" 222 1 222 22 parsed_1xut 1
46 "24 ILE CHI1_hnhb" 225 1 225 22 parsed_1xut 1
47 "25 SER PHI_talos" 228 1 229 22 parsed_1xut 1
48 "25 SER PSI_talos" 232 1 232 22 parsed_1xut 1
49 "26 CYS PHI_talos" 235 1 236 22 parsed_1xut 1
50 "27 ALA PHI_talos" 239 1 240 22 parsed_1xut 1
51 "27 ALA PSI_talos" 243 1 243 22 parsed_1xut 1
52 "28 SER PHI_talos" 246 1 247 22 parsed_1xut 1
53 "28 SER PSI_talos" 250 1 250 22 parsed_1xut 1
54 "29 ILE PHI_talos" 253 1 254 22 parsed_1xut 1
55
;
29 ILE PSI_talos
assign (resid 29 and name n and segid A )(resid 29 and name ca and segid A )
(resid 29 and name c and segid A )(resid 30 and name n and segid A ) 1.0 0.0 179.0 2
29 ILE CHI1_hnhb
;
257 1 260 22 parsed_1xut 1
56
;
30 CYS PHI_talos
assign (resid 29 and name c and segid A )(resid 30 and name n and segid A )
(resid 30 and name ca and segid A )(resid 30 and name c and segid A ) 1.0 -134.0 30.0 2
30 CYS PSI_talos
;
263 1 267 22 parsed_1xut 1
57 "30 CYS CHI1_hnhb" 270 1 270 22 parsed_1xut 1
58
;
31 GLY PHI_talos
assign (resid 30 and name c and segid A )(resid 31 and name n and segid A )
(resid 31 and name ca and segid A )(resid 31 and name c and segid A ) 1.0 0.0 179.0 2
31 GLY PSI_talos
assign (resid 31 and name n and segid A )(resid 31 and name ca and segid A )
(resid 31 and name c and segid A )(resid 32 and name n and segid A ) 1.0 0.0 179.0 2
32 GLN PHI_talos
;
275 1 283 22 parsed_1xut 1
59
;
32 GLN PSI_talos
assign (resid 32 and name n and segid A )(resid 32 and name ca and segid A )
(resid 32 and name c and segid A )(resid 33 and name n and segid A ) 1.0 0.0 179.0 2
32 GLN CHI1_hnhb
;
286 1 289 22 parsed_1xut 1
60 "33 HIS PHI_talos" 292 1 293 22 parsed_1xut 1
61 "33 HIS PSI_talos" 296 1 296 22 parsed_1xut 1
62 "33 HIS CHI1_manual" 299 1 299 24 parsed_1xut 1
63 "34 PRO PSI_talos" 302 1 302 22 parsed_1xut 1
64 "35 LYS PHI_talos" 305 1 306 22 parsed_1xut 1
65 "35 LYS PSI_talos" 309 1 309 22 parsed_1xut 1
66 "36 GLN PHI_talos" 312 1 313 22 parsed_1xut 1
67 "36 GLN PSI_talos" 316 1 316 22 parsed_1xut 1
68 "37 CYS PHI_talos" 319 1 320 22 parsed_1xut 1
69
;
37 CYS PSI_talos
assign (resid 37 and name n and segid A )(resid 37 and name ca and segid A )
(resid 37 and name c and segid A )(resid 38 and name n and segid A ) 1.0 0.0 179.0 2
37 CYS CHI1_hnhb
;
323 1 326 22 parsed_1xut 1
70 "38 ALA PHI_talos" 329 1 330 22 parsed_1xut 1
71 "38 ALA PSI_talos" 333 1 333 22 parsed_1xut 1
72 "39 TYR PHI_talos" 336 1 337 22 parsed_1xut 1
73 "39 TYR PSI_talos" 340 1 340 22 parsed_1xut 1
74 "40 PHE PHI_talos" 343 1 344 22 parsed_1xut 1
75
;
40 PHE PSI_talos
assign (resid 40 and name n and segid A )(resid 40 and name ca and segid A )
(resid 40 and name c and segid A )(resid 41 and name n and segid A ) 1.0 0.0 179.0 2
40 PHE CHI1_manual
;
347 1 350 24 parsed_1xut 1
76
;
41 CYS PHI_talos
assign (resid 40 and name c and segid A )(resid 41 and name n and segid A )
(resid 41 and name ca and segid A )(resid 41 and name c and segid A ) 1.0 -135.0 30.0 2
;
353 1 356 106 parsed_1xut 1
77
;
41 CYS PSI_talos
assign (resid 41 and name n and segid A )(resid 41 and name ca and segid A )
(resid 41 and name c and segid A )(resid 42 and name n and segid A ) 1.0 151.0 40.0 2
41 CYS CHI1_hnhb
;
359 1 362 22 parsed_1xut 1
78 "42 GLU PHI_talos" 367 1 368 22 parsed_1xut 1
79 "42 GLU PSI_talos" 371 1 371 22 parsed_1xut 1
80 "43 ASN PHI_talos" 374 1 375 22 parsed_1xut 1
81
;
43 ASN PSI_talos
assign (resid 43 and name n and segid A )(resid 43 and name ca and segid A )
(resid 43 and name c and segid A )(resid 44 and name n and segid A ) 1.0 0.0 179.0 2
44 LYS PHI_talos
;
378 1 382 22 parsed_1xut 1
82
;
44 LYS PSI_talos
assign (resid 44 and name n and segid A )(resid 44 and name ca and segid A )
(resid 44 and name c and segid A )(resid 45 and name n and segid A ) 1.0 0.0 179.0 2
44 LYS CHI1_hnhb
;
385 1 388 22 parsed_1xut 1
83 "45 LEU PHI_talos" 391 1 392 22 parsed_1xut 1
84
;
45 LEU PSI_talos
assign (resid 45 and name n and segid A )(resid 45 and name ca and segid A )
(resid 45 and name c and segid A )(resid 46 and name n and segid A ) 1.0 0.0 179.0 2
46 ARG PHI_talos
;
395 1 399 22 parsed_1xut 1
85
;
46 ARG PSI_talos
assign (resid 46 and name n and segid A )(resid 46 and name ca and segid A )
(resid 46 and name c and segid A )(resid 47 and name n and segid A ) 1.0 0.0 179.0 2
;
402 1 404 107 parsed_1xut 1
stop_
save_
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