NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
535682 |
2wy2   |
cing | 2-parsed | STAR | dihedral angle | 153 |
data_2wy2_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2wy2
_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_2wy2 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2wy2
_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 2wy2 "Master copy" parsed_2wy2
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2wy2
_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 2wy2.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2wy2 1
1 2wy2.mr . . XPLOR/CNS 2 distance NOE simple 118 parsed_2wy2 1
1 2wy2.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 153 parsed_2wy2 1
1 2wy2.mr . . XPLOR/CNS 4 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2wy2 1
1 2wy2.mr . . XPLOR/CNS 5 planarity "Not applicable" "Not applicable" 0 parsed_2wy2 1
1 2wy2.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2wy2 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2wy2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . A 59 . C A 60 . N A 60 . CA A 60 . C parsed_2wy2 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -10.0 . A 60 . N A 60 . CA A 60 . C A 61 . N parsed_2wy2 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 61 . C A 62 . N A 62 . CA A 62 . C parsed_2wy2 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -40.0 . A 62 . C A 63 . N A 63 . CA A 63 . C parsed_2wy2 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 130.0 . A 63 . C A 64 . N A 64 . CA A 64 . C parsed_2wy2 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -40.0 . A 64 . C A 65 . N A 65 . CA A 65 . C parsed_2wy2 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -10.0 . A 65 . C A 66 . N A 66 . CA A 66 . C parsed_2wy2 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 66 . C A 67 . N A 67 . CA A 67 . C parsed_2wy2 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -45.0 . A 67 . C A 68 . N A 68 . CA A 68 . C parsed_2wy2 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.0 5.0 . A 68 . N A 68 . CA A 68 . C A 69 . N parsed_2wy2 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -40.0 . A 68 . C A 69 . N A 69 . CA A 69 . C parsed_2wy2 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -100.0 . A 69 . C A 70 . N A 70 . CA A 70 . C parsed_2wy2 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135.0 195.0 . A 70 . N A 70 . CA A 70 . C A 71 . N parsed_2wy2 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -60.0 . A 70 . C A 71 . N A 71 . CA A 71 . C parsed_2wy2 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.0 170.0 . A 71 . N A 71 . CA A 71 . C A 72 . N parsed_2wy2 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 71 . C A 72 . N A 72 . CA A 72 . C parsed_2wy2 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 -20.0 . A 72 . N A 72 . CA A 72 . C A 73 . N parsed_2wy2 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 72 . C A 73 . N A 73 . CA A 73 . C parsed_2wy2 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 -20.0 . A 73 . N A 73 . CA A 73 . C A 74 . N parsed_2wy2 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 73 . C A 74 . N A 74 . CA A 74 . C parsed_2wy2 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 -20.0 . A 74 . N A 74 . CA A 74 . C A 75 . N parsed_2wy2 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 74 . C A 75 . N A 75 . CA A 75 . C parsed_2wy2 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -10.0 . A 75 . N A 75 . CA A 75 . C A 76 . N parsed_2wy2 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 75 . C A 76 . N A 76 . CA A 76 . C parsed_2wy2 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -10.0 . A 76 . N A 76 . CA A 76 . C A 77 . N parsed_2wy2 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 76 . C A 77 . N A 77 . CA A 77 . C parsed_2wy2 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -10.0 . A 77 . N A 77 . CA A 77 . C A 78 . N parsed_2wy2 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . A 5 . n A 5 . ca A 5 . cb A 5 . cg parsed_2wy2 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . A 6 . n A 6 . ca A 6 . cb A 6 . cg parsed_2wy2 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 8 . n A 8 . ca A 8 . cb A 8 . cg1 parsed_2wy2 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . A 9 . n A 9 . ca A 9 . cb A 9 . cg parsed_2wy2 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 9 . ca A 9 . cb A 9 . cg A 9 . sd parsed_2wy2 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 12 . n A 12 . ca A 12 . cb A 12 . cg1 parsed_2wy2 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . A 12 . ca A 12 . cb A 12 . cg1 A 12 . cd1 parsed_2wy2 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -25.0 . A 13 . n A 13 . ca A 13 . cb A 13 . cg1 parsed_2wy2 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -25.0 . A 13 . ca A 13 . cb A 13 . cg1 A 13 . cd1 parsed_2wy2 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . A 15 . n A 15 . ca A 15 . cb A 15 . og parsed_2wy2 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . A 17 . n A 17 . ca A 17 . cb A 17 . cg parsed_2wy2 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 19 . n A 19 . ca A 19 . cb A 19 . cg parsed_2wy2 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 20 . n A 20 . ca A 20 . cb A 20 . og parsed_2wy2 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 21 . n A 21 . ca A 21 . cb A 21 . cg parsed_2wy2 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 21 . ca A 21 . cb A 21 . cg A 21 . cd1 parsed_2wy2 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 23 . n A 23 . ca A 23 . cb A 23 . cg parsed_2wy2 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 110.0 . A 23 . ca A 23 . cb A 23 . cg A 23 . cd1 parsed_2wy2 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . A 28 . n A 28 . ca A 28 . cb A 28 . cg parsed_2wy2 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 45 . n A 45 . ca A 45 . cb A 45 . cg parsed_2wy2 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . A 46 . n A 46 . ca A 46 . cb A 46 . cg parsed_2wy2 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 46 . ca A 46 . cb A 46 . cg A 46 . sd parsed_2wy2 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 49 . n A 49 . ca A 49 . cb A 49 . cg parsed_2wy2 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 52 . n A 52 . ca A 52 . cb A 52 . cg parsed_2wy2 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -60.0 . A 52 . ca A 52 . cb A 52 . cg A 52 . ND1 parsed_2wy2 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 53 . n A 53 . ca A 53 . cb A 53 . cg parsed_2wy2 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 53 . ca A 53 . cb A 53 . cg A 53 . cd1 parsed_2wy2 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 56 . n A 56 . ca A 56 . cb A 56 . og1 parsed_2wy2 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . A 57 . n A 57 . ca A 57 . cb A 57 . cg parsed_2wy2 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 59 . n A 59 . ca A 59 . cb A 59 . cg1 parsed_2wy2 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 59 . ca A 59 . cb A 59 . cg1 A 59 . cd1 parsed_2wy2 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35.0 205.0 . A 60 . n A 60 . ca A 60 . cb A 60 . cg parsed_2wy2 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 200.0 . A 62 . n A 62 . ca A 62 . cb A 62 . cg parsed_2wy2 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 65 . n A 65 . ca A 65 . cb A 65 . cg parsed_2wy2 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 85.0 . A 67 . n A 67 . ca A 67 . cb A 67 . cg parsed_2wy2 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 68 . n A 68 . ca A 68 . cb A 68 . cg parsed_2wy2 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 70 . n A 70 . ca A 70 . cb A 70 . cg1 parsed_2wy2 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 71 . n A 71 . ca A 71 . cb A 71 . og parsed_2wy2 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 72 . n A 72 . ca A 72 . cb A 72 . cg parsed_2wy2 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 72 . ca A 72 . cb A 72 . cg A 72 . cd1 parsed_2wy2 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . A 73 . n A 73 . ca A 73 . cb A 73 . cg1 parsed_2wy2 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 74 . n A 74 . ca A 74 . cb A 74 . cg parsed_2wy2 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . A 74 . ca A 74 . cb A 74 . cg A 74 . cd1 parsed_2wy2 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 75 . n A 75 . ca A 75 . cb A 75 . cg1 parsed_2wy2 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 76 . n A 76 . ca A 76 . cb A 76 . cg parsed_2wy2 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 200.0 . A 76 . ca A 76 . cb A 76 . cg A 76 . cd parsed_2wy2 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . A 76 . cb A 76 . cg A 76 . cd A 76 . oe1 parsed_2wy2 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 78 . n A 78 . ca A 78 . cb A 78 . cg parsed_2wy2 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 78 . ca A 78 . cb A 78 . cg A 78 . cd parsed_2wy2 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 79 . n A 79 . ca A 79 . cb A 79 . cg parsed_2wy2 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . A 79 . ca A 79 . cb A 79 . cg A 79 . cd1 parsed_2wy2 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 80 . n A 80 . ca A 80 . cb A 80 . cg parsed_2wy2 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . A 80 . ca A 80 . cb A 80 . cg A 80 . nd1 parsed_2wy2 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 85 . n A 85 . ca A 85 . cb A 85 . cg parsed_2wy2 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . A 85 . ca A 85 . cb A 85 . cg A 85 . sd parsed_2wy2 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -100.0 . D 8 . C D 9 . N D 9 . CA D 9 . C parsed_2wy2 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 200.0 . D 9 . N D 9 . CA D 9 . C D 10 . N parsed_2wy2 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -75.0 . D 9 . C D 10 . N D 10 . CA D 10 . C parsed_2wy2 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 110.0 150.0 . D 10 . N D 10 . CA D 10 . C D 11 . N parsed_2wy2 1
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -50.0 . D 10 . C D 11 . N D 11 . CA D 11 . C parsed_2wy2 1
87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -10.0 190.0 . D 11 . N D 11 . CA D 11 . C D 12 . N parsed_2wy2 1
88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -50.0 . D 11 . C D 12 . N D 12 . CA D 12 . C parsed_2wy2 1
89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -10.0 190.0 . D 12 . N D 12 . CA D 12 . C D 13 . N parsed_2wy2 1
90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -40.0 . D 12 . C D 13 . N D 13 . CA D 13 . C parsed_2wy2 1
91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -40.0 . D 13 . C D 14 . N D 14 . CA D 14 . C parsed_2wy2 1
92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -10.0 . D 14 . N D 14 . CA D 14 . C D 15 . N parsed_2wy2 1
93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . D 14 . C D 15 . N D 15 . CA D 15 . C parsed_2wy2 1
94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -10.0 . D 15 . N D 15 . CA D 15 . C D 16 . N parsed_2wy2 1
95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . D 15 . C D 16 . N D 16 . CA D 16 . C parsed_2wy2 1
96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.0 -15.0 . D 16 . N D 16 . CA D 16 . C D 17 . N parsed_2wy2 1
97 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 16 . C D 17 . N D 17 . CA D 17 . C parsed_2wy2 1
98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -10.0 . D 17 . N D 17 . CA D 17 . C D 18 . N parsed_2wy2 1
99 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 9 . n D 9 . ca D 9 . cb D 9 . cg parsed_2wy2 1
100 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -70.0 . D 9 . ca D 9 . cb D 9 . cg D 9 . cd1 parsed_2wy2 1
101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 210.0 . D 10 . n D 10 . ca D 10 . cb D 10 . og parsed_2wy2 1
102 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 14 . n D 14 . ca D 14 . cb D 14 . cg parsed_2wy2 1
103 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -30.0 . D 15 . n D 15 . ca D 15 . cb D 15 . og parsed_2wy2 1
104 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 16 . n D 16 . ca D 16 . cb D 16 . og1 parsed_2wy2 1
105 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 17 . n D 17 . ca D 17 . cb D 17 . og parsed_2wy2 1
106 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 18 . n D 18 . ca D 18 . cb D 18 . cg parsed_2wy2 1
107 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . D 18 . ca D 18 . cb D 18 . cg D 18 . cd1 parsed_2wy2 1
108 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 19 . n D 19 . ca D 19 . cb D 19 . cg parsed_2wy2 1
109 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . D 19 . ca D 19 . cb D 19 . cg D 19 . cd1 parsed_2wy2 1
110 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 20 . n D 20 . ca D 20 . cb D 20 . cg1 parsed_2wy2 1
111 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . D 21 . n D 21 . ca D 21 . cb D 21 . og parsed_2wy2 1
112 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 22 . n D 22 . ca D 22 . cb D 22 . cg parsed_2wy2 1
113 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 24 . n D 24 . ca D 24 . cb D 24 . cg parsed_2wy2 1
114 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 37 . n D 37 . ca D 37 . cb D 37 . cg parsed_2wy2 1
115 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 39 . n D 39 . ca D 39 . cb D 39 . cg parsed_2wy2 1
116 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -70.0 . D 39 . ca D 39 . cb D 39 . cg D 39 . cd1 parsed_2wy2 1
117 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . D 41 . n D 41 . ca D 41 . cb D 41 . cg parsed_2wy2 1
118 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . D 42 . n D 42 . ca D 42 . cb D 42 . og1 parsed_2wy2 1
119 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 43 . n D 43 . ca D 43 . cb D 43 . cg parsed_2wy2 1
120 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 43 . ca D 43 . cb D 43 . cg D 43 . cd1 parsed_2wy2 1
121 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 46 . n D 46 . ca D 46 . cb D 46 . cg parsed_2wy2 1
122 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 47 . n D 47 . ca D 47 . cb D 47 . cg parsed_2wy2 1
123 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 59 . n D 59 . ca D 59 . cb D 59 . cg parsed_2wy2 1
124 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . D 60 . n D 60 . ca D 60 . cb D 60 . cg1 parsed_2wy2 1
125 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . D 60 . ca D 60 . cb D 60 . cg1 D 60 . cd1 parsed_2wy2 1
126 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . D 62 . n D 62 . ca D 62 . cb D 62 . cg parsed_2wy2 1
127 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -70.0 . D 62 . ca D 62 . cb D 62 . cg D 62 . cd1 parsed_2wy2 1
128 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 63 . n D 63 . ca D 63 . cb D 63 . cg parsed_2wy2 1
129 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 63 . ca D 63 . cb D 63 . cg D 63 . sd parsed_2wy2 1
130 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . D 81 . n D 81 . ca D 81 . cb D 81 . og parsed_2wy2 1
131 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 82 . n D 82 . ca D 82 . cb D 82 . cg parsed_2wy2 1
132 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160.0 200.0 . D 82 . ca D 82 . cb D 82 . cg D 82 . cd1 parsed_2wy2 1
133 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155.0 205.0 . D 84 . n D 84 . ca D 84 . cb D 84 . cg parsed_2wy2 1
134 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -60.0 . D 84 . ca D 84 . cb D 84 . cg D 84 . cd1 parsed_2wy2 1
135 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -40.0 . D 86 . n D 86 . ca D 86 . cb D 86 . cg parsed_2wy2 1
136 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . D 87 . n D 87 . ca D 87 . cb D 87 . cg1 parsed_2wy2 1
137 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . A 76 . n A 76 . ca A 76 . cb A 76 . cg parsed_2wy2 1
138 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -100.0 . D 8 . C D 9 . N D 9 . CA D 9 . C parsed_2wy2 1
139 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 200.0 . D 9 . N D 9 . CA D 9 . C D 10 . N parsed_2wy2 1
140 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -75.0 . D 9 . C D 10 . N D 10 . CA D 10 . C parsed_2wy2 1
141 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.0 200.0 . D 10 . N D 10 . CA D 10 . C D 11 . N parsed_2wy2 1
142 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -50.0 . D 10 . C D 11 . N D 11 . CA D 11 . C parsed_2wy2 1
143 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -10.0 . D 11 . N D 11 . CA D 11 . C D 12 . N parsed_2wy2 1
144 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.0 -70.0 . D 11 . C D 12 . N D 12 . CA D 12 . C parsed_2wy2 1
145 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.0 60.0 . D 12 . N D 12 . CA D 12 . C D 13 . N parsed_2wy2 1
146 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 180.0 . D 12 . C D 13 . N D 13 . CA D 13 . C parsed_2wy2 1
147 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.0 -65.0 . D 13 . C D 14 . N D 14 . CA D 14 . C parsed_2wy2 1
148 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -45.0 . D 14 . C D 15 . N D 15 . CA D 15 . C parsed_2wy2 1
149 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 -20.0 . D 15 . N D 15 . CA D 15 . C D 16 . N parsed_2wy2 1
150 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -45.0 . D 15 . C D 16 . N D 16 . CA D 16 . C parsed_2wy2 1
151 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 -10.0 . D 16 . N D 16 . CA D 16 . C D 17 . N parsed_2wy2 1
152 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . D 16 . C D 17 . N D 17 . CA D 17 . C parsed_2wy2 1
153 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -10.0 . D 17 . N D 17 . CA D 17 . C D 18 . N parsed_2wy2 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
;
1. IIA (just listed for subunit A, but identical for subunits B and C)
IIA Backbone Phi & Psi angles for mobile loop
;
3 1 5 48 parsed_2wy2 1
2
;
!! Interfacial sidechain torsion angles
E5
;
81 1 83 4 parsed_2wy2 1
3 E6 87 1 87 4 parsed_2wy2 1
4 V8 91 1 91 4 parsed_2wy2 1
5 M9 95 1 95 4 parsed_2wy2 1
6 I12 103 1 103 5 parsed_2wy2 1
7 I13 109 1 109 5 parsed_2wy2 1
8 S15 115 1 115 5 parsed_2wy2 1
9 Q17 119 1 119 5 parsed_2wy2 1
10 R19 124 1 124 5 parsed_2wy2 1
11 S20 129 1 129 5 parsed_2wy2 1
12 L21 133 1 133 5 parsed_2wy2 1
13 Y23 139 1 139 5 parsed_2wy2 1
14 Q28 145 1 145 5 parsed_2wy2 1
15 R45 150 1 150 5 parsed_2wy2 1
16
;
(resid 45 and name cd and segid A) (resid 45 and name ne and segid A) 1.0 60.0 40.0 2
M46
;
153 1 155 5 parsed_2wy2 1
17 N49 161 1 161 5 parsed_2wy2 1
18 H52 165 1 165 5 parsed_2wy2 1
19 L53 171 1 171 5 parsed_2wy2 1
20 T56 178 1 178 5 parsed_2wy2 1
21 K57 181 1 181 5 parsed_2wy2 1
22 I59 186 1 186 5 parsed_2wy2 1
23 E60 192 1 192 5 parsed_2wy2 1
24 !D62 196 1 196 6 parsed_2wy2 1
25 Q65 199 1 199 5 parsed_2wy2 1
26 K67 203 1 203 5 parsed_2wy2 1
27 M68 207 1 207 5 parsed_2wy2 1
28 V70 211 1 211 5 parsed_2wy2 1
29 S71 214 1 214 5 parsed_2wy2 1
30 L72 218 1 218 5 parsed_2wy2 1
31 V73 224 1 224 5 parsed_2wy2 1
32 L74 228 1 228 5 parsed_2wy2 1
33 V75 234 1 234 5 parsed_2wy2 1
34 E76 238 1 238 5 parsed_2wy2 1
35 Q78 247 1 247 5 parsed_2wy2 1
36 L79 253 1 253 5 parsed_2wy2 1
37 H80 259 1 259 5 parsed_2wy2 1
38 M85 265 1 265 5 parsed_2wy2 1
39
;
2. IIB
!! IIB
active site phi/psi
;
273 1 278 21 parsed_2wy2 1
40
;
side chain
F9
;
325 1 326 4 parsed_2wy2 1
41 S10 331 1 331 5 parsed_2wy2 1
42 M14 335 1 335 5 parsed_2wy2 1
43 S15 339 1 339 5 parsed_2wy2 1
44 T16 342 1 342 5 parsed_2wy2 1
45 S17 347 1 347 5 parsed_2wy2 1
46 L18 351 1 351 5 parsed_2wy2 1
47 L19 357 1 357 5 parsed_2wy2 1
48 V20 363 1 363 5 parsed_2wy2 1
49 S21 368 1 368 5 parsed_2wy2 1
50 K22 372 1 372 5 parsed_2wy2 1
51 R24 376 1 376 5 parsed_2wy2 1
52 E37 381 1 381 5 parsed_2wy2 1
53 Y39 385 1 385 5 parsed_2wy2 1
54 E41 391 1 391 5 parsed_2wy2 1
55 T42 395 1 395 5 parsed_2wy2 1
56 L43 399 1 399 5 parsed_2wy2 1
57 E46 405 1 405 5 parsed_2wy2 1
58 K47 409 1 409 5 parsed_2wy2 1
59 Q59 414 1 414 5 parsed_2wy2 1
60 I60 419 1 419 5 parsed_2wy2 1
61 Y62 426 1 426 5 parsed_2wy2 1
62 M63 432 1 432 5 parsed_2wy2 1
63 S81 438 1 438 5 parsed_2wy2 1
64 L82 442 1 442 5 parsed_2wy2 1
65 Y84 449 1 449 5 parsed_2wy2 1
66 K86 455 1 455 5 parsed_2wy2 1
67 V87 459 1 459 5 parsed_2wy2 1
68
;
1. IIA as for unphosphorylated complex except active site His76 (His89 in true numbering of IIBChb)
H76
;
467 1 468 5 parsed_2wy2 1
69 "2. IIB active site loop phi/psi" 472 1 472 33 parsed_2wy2 1
70 "3. IIB interfacial side chains: same as for unphosphorylated complex" 516 1 516 70 parsed_2wy2 1
stop_
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1 "B. Torsion angle restraints for unphosphorylated complex." 1 1 1 57 parsed_2wy2 1
2 "C. Torsion angle restraints for phosphoryl transition state" 465 1 465 59 parsed_2wy2 1
3 "D. Calpha/Cbeta chemical shift restraints for active site loop in unphosphorylated complex" 518 1 518 90 parsed_2wy2 1
4
;
assign (resid 8 and name c and segid D) (resid 9 and name n and segid D)
(resid 9 and name ca and segid D) (resid 9 and name c and segid D)
(resid 10 and name n and segid D) 56.19 41.0
;
521 1 523 80 parsed_2wy2 1
5
;
assign (resid 9 and name c and segid D) (resid 10 and name n and segid D)
(resid 10 and name ca and segid D) (resid 10 and name c and segid D)
(resid 11 and name n and segid D) 57.17 65.0
;
526 1 528 80 parsed_2wy2 1
6
;
assign (resid 10 and name c and segid D) (resid 11 and name n and segid D)
(resid 11 and name ca and segid D) (resid 11 and name c and segid D)
(resid 12 and name n and segid D) 57.86 63.71
;
531 1 533 81 parsed_2wy2 1
7
;
assign (resid 11 and name c and segid D) (resid 12 and name n and segid D)
(resid 12 and name ca and segid D) (resid 12 and name c and segid D)
(resid 13 and name n and segid D) 52.41 19.13
;
536 1 538 81 parsed_2wy2 1
8
;
assign (resid 12 and name c and segid D) (resid 13 and name n and segid D)
(resid 13 and name ca and segid D) (resid 13 and name c and segid D)
(resid 14 and name n and segid D) 46.42 0.0
;
541 1 543 79 parsed_2wy2 1
9
;
assign (resid 13 and name c and segid D) (resid 14 and name n and segid D)
(resid 14 and name ca and segid D) (resid 14 and name c and segid D)
(resid 15 and name n and segid D) 58.12 32.02
;
546 1 548 81 parsed_2wy2 1
10
;
assign (resid 14 and name c and segid D) (resid 15 and name n and segid D)
(resid 15 and name ca and segid D) (resid 15 and name c and segid D)
(resid 16 and name n and segid D) 61.53 62.38
;
551 1 553 81 parsed_2wy2 1
11
;
assign (resid 15 and name c and segid D) (resid 16 and name n and segid D)
(resid 16 and name ca and segid D) (resid 16 and name c and segid D)
(resid 17 and name n and segid D) 65.85 68.55
;
556 1 558 81 parsed_2wy2 1
12
;
assign (resid 8 and name c and segid D) (resid 9 and name n and segid D)
(resid 9 and name ca and segid D) (resid 9 and name c and segid D)
(resid 10 and name n and segid D) 56.25 43.19
;
565 1 567 80 parsed_2wy2 1
13
;
assign (resid 10 and name c and segid D) (resid 11 and name n and segid D)
(resid 11 and name ca and segid D) (resid 11 and name c and segid D)
(resid 12 and name n and segid D) 63.8 63.2
;
570 1 572 79 parsed_2wy2 1
14
;
assign (resid 11 and name c and segid D) (resid 12 and name n and segid D)
(resid 12 and name ca and segid D) (resid 12 and name c and segid D)
(resid 13 and name n and segid D) 52.25 19.93
;
575 1 577 81 parsed_2wy2 1
15
;
assign (resid 12 and name c and segid D) (resid 13 and name n and segid D)
(resid 13 and name ca and segid D) (resid 13 and name c and segid D)
(resid 14 and name n and segid D) 45.16 0.0
;
580 1 582 79 parsed_2wy2 1
16
;
assign (resid 13 and name c and segid D) (resid 14 and name n and segid D)
(resid 14 and name ca and segid D) (resid 14 and name c and segid D)
(resid 15 and name n and segid D) 56.77 34.43
;
585 1 587 81 parsed_2wy2 1
17
;
assign (resid 14 and name c and segid D) (resid 15 and name n and segid D)
(resid 15 and name ca and segid D) (resid 15 and name c and segid D)
(resid 16 and name n and segid D) 62.24 62.13
;
590 1 592 81 parsed_2wy2 1
18
;
assign (resid 15 and name c and segid D) (resid 16 and name n and segid D)
(resid 16 and name ca and segid D) (resid 16 and name c and segid D)
(resid 17 and name n and segid D) 62.30 69.02
;
595 1 597 81 parsed_2wy2 1
stop_
save_
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