NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
34014 |
1j9i   |
4752 | cing | 2-parsed | STAR | dihedral angle | 88 |
data_1j9i_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1j9i
_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_1j9i 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1j9i
_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 1j9i "Master copy" parsed_1j9i
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1j9i
_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 1j9i.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1j9i 1
1 1j9i.mr . . XPLOR/CNS 2 distance NOE simple 2852 parsed_1j9i 1
1 1j9i.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 88 parsed_1j9i 1
1 1j9i.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1j9i 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1j9i
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . A 2 . c A 3 . n A 3 . ca A 3 . c parsed_1j9i 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . A 3 . n A 3 . ca A 3 . c A 4 . n parsed_1j9i 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . A 3 . c A 4 . n A 4 . ca A 4 . c parsed_1j9i 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 4 . c A 5 . n A 5 . ca A 5 . c parsed_1j9i 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 5 . n A 5 . ca A 5 . c A 6 . n parsed_1j9i 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 5 . c A 6 . n A 6 . ca A 6 . c parsed_1j9i 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 6 . n A 6 . ca A 6 . c A 7 . n parsed_1j9i 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 6 . c A 7 . n A 7 . ca A 7 . c parsed_1j9i 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 7 . n A 7 . ca A 7 . c A 8 . n parsed_1j9i 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 7 . c A 8 . n A 8 . ca A 8 . c parsed_1j9i 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 8 . n A 8 . ca A 8 . c A 9 . n parsed_1j9i 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 9 . c A 10 . n A 10 . ca A 10 . c parsed_1j9i 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 10 . n A 10 . ca A 10 . c A 11 . n parsed_1j9i 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 10 . c A 11 . n A 11 . ca A 11 . c parsed_1j9i 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 11 . n A 11 . ca A 11 . c A 12 . n parsed_1j9i 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 15 . c A 16 . n A 16 . ca A 16 . c parsed_1j9i 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 16 . n A 16 . ca A 16 . c A 17 . n parsed_1j9i 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 17 . c A 18 . n A 18 . ca A 18 . c parsed_1j9i 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 18 . n A 18 . ca A 18 . c A 19 . n parsed_1j9i 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 19 . c A 20 . n A 20 . ca A 20 . c parsed_1j9i 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 20 . n A 20 . ca A 20 . c A 21 . n parsed_1j9i 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 21 . c A 22 . n A 22 . ca A 22 . c parsed_1j9i 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 22 . n A 22 . ca A 22 . c A 23 . n parsed_1j9i 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 22 . c A 23 . n A 23 . ca A 23 . c parsed_1j9i 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 23 . n A 23 . ca A 23 . c A 24 . n parsed_1j9i 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . A 24 . c A 25 . n A 25 . ca A 25 . c parsed_1j9i 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . A 39 . c A 40 . n A 40 . ca A 40 . c parsed_1j9i 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . A 40 . n A 40 . ca A 40 . c A 41 . n parsed_1j9i 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . A 40 . c A 41 . n A 41 . ca A 41 . c parsed_1j9i 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . A 41 . n A 41 . ca A 41 . c A 42 . n parsed_1j9i 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 43 . c A 44 . n A 44 . ca A 44 . c parsed_1j9i 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 44 . n A 44 . ca A 44 . c A 45 . n parsed_1j9i 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 44 . c A 45 . n A 45 . ca A 45 . c parsed_1j9i 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 45 . n A 45 . ca A 45 . c A 46 . n parsed_1j9i 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 45 . c A 46 . n A 46 . ca A 46 . c parsed_1j9i 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 46 . n A 46 . ca A 46 . c A 47 . n parsed_1j9i 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 47 . c A 48 . n A 48 . ca A 48 . c parsed_1j9i 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 48 . n A 48 . ca A 48 . c A 49 . n parsed_1j9i 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 48 . c A 49 . n A 49 . ca A 49 . c parsed_1j9i 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 49 . n A 49 . ca A 49 . c A 50 . n parsed_1j9i 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 49 . c A 50 . n A 50 . ca A 50 . c parsed_1j9i 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 50 . n A 50 . ca A 50 . c A 51 . n parsed_1j9i 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . A 50 . c A 51 . n A 51 . ca A 51 . c parsed_1j9i 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . A 51 . n A 51 . ca A 51 . c A 52 . n parsed_1j9i 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . B 2 . c B 3 . n B 3 . ca B 3 . c parsed_1j9i 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . B 3 . n B 3 . ca B 3 . c B 4 . n parsed_1j9i 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . B 3 . c B 4 . n B 4 . ca B 4 . c parsed_1j9i 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 4 . c B 5 . n B 5 . ca B 5 . c parsed_1j9i 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 5 . n B 5 . ca B 5 . c B 6 . n parsed_1j9i 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 5 . c B 6 . n B 6 . ca B 6 . c parsed_1j9i 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 6 . n B 6 . ca B 6 . c B 7 . n parsed_1j9i 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 6 . c B 7 . n B 7 . ca B 7 . c parsed_1j9i 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 7 . n B 7 . ca B 7 . c B 8 . n parsed_1j9i 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 7 . c B 8 . n B 8 . ca B 8 . c parsed_1j9i 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 8 . n B 8 . ca B 8 . c B 9 . n parsed_1j9i 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 9 . c B 10 . n B 10 . ca B 10 . c parsed_1j9i 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 10 . n B 10 . ca B 10 . c B 11 . n parsed_1j9i 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 10 . c B 11 . n B 11 . ca B 11 . c parsed_1j9i 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 11 . n B 11 . ca B 11 . c B 12 . n parsed_1j9i 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 15 . c B 16 . n B 16 . ca B 16 . c parsed_1j9i 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 16 . n B 16 . ca B 16 . c B 17 . n parsed_1j9i 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 17 . c B 18 . n B 18 . ca B 18 . c parsed_1j9i 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 18 . n B 18 . ca B 18 . c B 19 . n parsed_1j9i 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 19 . c B 20 . n B 20 . ca B 20 . c parsed_1j9i 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 20 . n B 20 . ca B 20 . c B 21 . n parsed_1j9i 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 21 . c B 22 . n B 22 . ca B 22 . c parsed_1j9i 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 22 . n B 22 . ca B 22 . c B 23 . n parsed_1j9i 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 22 . c B 23 . n B 23 . ca B 23 . c parsed_1j9i 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 23 . n B 23 . ca B 23 . c B 24 . n parsed_1j9i 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . B 24 . c B 25 . n B 25 . ca B 25 . c parsed_1j9i 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . B 39 . c B 40 . n B 40 . ca B 40 . c parsed_1j9i 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . B 40 . n B 40 . ca B 40 . c B 41 . n parsed_1j9i 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . B 40 . c B 41 . n B 41 . ca B 41 . c parsed_1j9i 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 190.0 . B 41 . n B 41 . ca B 41 . c B 42 . n parsed_1j9i 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 43 . c B 44 . n B 44 . ca B 44 . c parsed_1j9i 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 44 . n B 44 . ca B 44 . c B 45 . n parsed_1j9i 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 44 . c B 45 . n B 45 . ca B 45 . c parsed_1j9i 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 45 . n B 45 . ca B 45 . c B 46 . n parsed_1j9i 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 45 . c B 46 . n B 46 . ca B 46 . c parsed_1j9i 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 46 . n B 46 . ca B 46 . c B 47 . n parsed_1j9i 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 47 . c B 48 . n B 48 . ca B 48 . c parsed_1j9i 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 48 . n B 48 . ca B 48 . c B 49 . n parsed_1j9i 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 48 . c B 49 . n B 49 . ca B 49 . c parsed_1j9i 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 49 . n B 49 . ca B 49 . c B 50 . n parsed_1j9i 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 49 . c B 50 . n B 50 . ca B 50 . c parsed_1j9i 1
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 50 . n B 50 . ca B 50 . c B 51 . n parsed_1j9i 1
87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . B 50 . c B 51 . n B 51 . ca B 51 . c parsed_1j9i 1
88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 20.0 . B 51 . n B 51 . ca B 51 . c B 52 . n parsed_1j9i 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
;
! dihedral angle restraints for xplor input
!
! CSI and J-coupling are used together
!
! phi - sheet
! assign (segid "A" and resid i-1 and name c)(segid "A" and resid i and name n)
! (segid "A" and resid i and name ca)(segid "A" and resid i and name c) 1 -120.0 30.0 2
!
! psi - sheet
! assign (segid "A" and resid i and name n)(segid "A" and resid i and name ca)
! (segid "A" and resid i and name c)(segid "A" and resid i+1 and name n) 1 130.0 60.0 2
!
! phi - helix
! assign (segid "A" and resid i-1 and name c)(segid "A" and resid i and name n)
! (segid "A" and resid i and name ca)(segid "A" and resid i and name c) 1 -60.0 30.0 2
!
! psi - helix
! assign (segid "A" and resid i and name n)(segid "A" and resid i and name ca)
! (segid "A" and resid i and name c)(segid "A" and resid i+1 and name n) 1 -40.0 60.0 2
!
! phi - coil and J < 6 Hz
! assign (segid "A" and resid i-1 and name c)(segid "A" and resid i and name n)
! (segid "A" and resid i and name ca)(segid "A" and resid i and name c) 1 60 120.0 2
!
!
!
! M1
! E2 6.21 -
! V3 9.36 -
;
2 1 30 13 parsed_1j9i 1
2
;
!
! N4 7.28 + -
! overlap would reduce angle, seems reasonable to add at least phi
! psi left out to not restrain transition to K5
!
;
35 1 39 3 parsed_1j9i 1
3
;
!
! K5 0 a
! alpha not detected. consistent with 'a'
;
42 1 44 43 parsed_1j9i 1
4
;
!
! K6 5.01 a
;
49 1 50 13 parsed_1j9i 1
5
;
!
! Q7 4.39 + a
;
55 1 56 15 parsed_1j9i 1
6
;
!
! L8 2.9 a
;
61 1 62 12 parsed_1j9i 1
7
;
!
! A9 + a
! no data for J yet, include later based on NOEs
!
! D10 4.87 a
;
67 1 71 14 parsed_1j9i 1
8
;
!
! I11 + a
! alpha not detected consisitent with 'a'
;
76 1 78 43 parsed_1j9i 1
9
;
!
! F12 6.21 a
! G13 + -
! A14 + -
! S15 6.69 -
!
! I16 3.63 -
;
83 1 89 14 parsed_1j9i 1
10
;
!
! R17 + -
!
! T18 3.63 + -
;
94 1 97 16 parsed_1j9i 1
11
;
!
! A19 + a
!
! Q20 3.4 + a
;
102 1 105 15 parsed_1j9i 1
12
;
!
! N21 + a
!
! W22 3.63 a
;
110 1 113 14 parsed_1j9i 1
13
;
!
! Q23 2.6 a
;
118 1 119 13 parsed_1j9i 1
14
;
!
! E24 + a
!
! Q25 8.35 -
! > 8
;
124 1 128 7 parsed_1j9i 1
15
;
!
! G26 7.98 4.22 -
! M27 -
! no alpha - broadening or sharp angle (?)
! P28 -
! V29 6.51 + -
! L30 7.92 -
! R31 + -
! G32 7.43 -
! G33 7.65 -
! G34 7.92 -
! K35 6.87 -
! G36 -
! N37 -
! E38 + -
! V39 6.51 -
! L40 b
;
131 1 147 9 parsed_1j9i 1
16 "! Y41 9.66 b" 152 1 152 14 parsed_1j9i 1
17
;
!
! D42 7.43 b
!
! S43 3.16 a
! assign (segid "A" and resid 42 and name c)(segid "A" and resid 43 and name n)
! (segid "A" and resid 43 and name ca)(segid "A" and resid 43 and name c) 1 -60.0 30.0 2
! assign (segid "A" and resid 43 and name n)(segid "A" and resid 43 and name ca)
! (segid "A" and resid 43 and name c)(segid "A" and resid 44 and name n) 1 -40.0 60.0 2
!
! A44 5.41 a
;
157 1 166 14 parsed_1j9i 1
18
;
!
! A45 5.54 a
;
171 1 172 14 parsed_1j9i 1
19
;
!
! V46 4.39 a
;
177 1 178 14 parsed_1j9i 1
20
;
!
! I47 a
! assign (segid "A" and resid 46 and name c)(segid "A" and resid 47 and name n)
! (segid "A" and resid 47 and name ca)(segid "A" and resid 47 and name c) 1 -60.0 30.0 2
! assign (segid "A" and resid 47 and name n)(segid "A" and resid 47 and name ca)
! (segid "A" and resid 47 and name c)(segid "A" and resid 48 and name n) 1 -40.0 60.0 2
!
! K48 4.39 + a
;
183 1 190 16 parsed_1j9i 1
21
;
!
! W49 a
;
195 1 196 9 parsed_1j9i 1
22
;
!
! Y50 3.84 a
;
201 1 202 14 parsed_1j9i 1
23
;
!
! A51 4.56 a
;
207 1 208 14 parsed_1j9i 1
24
;
!
! E52 7.2 a
! J too high leave out
!
! R53 6 -
! D54 -
! A55 5.41 -
! E56 6.51 -
! I57 -
! E58 6 -
! N59 6.6 -
! E60 -
! K61 -
! L62 6.78 -
! R63 -
! R64 -
! E65 -
! V66 7.92 -
! E67 7.72 -
! E68 7.72 -
! dihedral angle restraints for xplor input
!
! CSI and J-coupling are used together
!
! phi - sheet
! assign (segid "B" and resid i-1 and name c)(segid "B" and resid i and name n)
! (segid "B" and resid i and name ca)(segid "B" and resid i and name c) 1 -120.0 30.0 2
!
! psi - sheet
! assign (segid "B" and resid i and name n)(segid "B" and resid i and name ca)
! (segid "B" and resid i and name c)(segid "B" and resid i+1 and name n) 1 130.0 60.0 2
!
! phi - helix
! assign (segid "B" and resid i-1 and name c)(segid "B" and resid i and name n)
! (segid "B" and resid i and name ca)(segid "B" and resid i and name c) 1 -60.0 30.0 2
!
! psi - helix
! assign (segid "B" and resid i and name n)(segid "B" and resid i and name ca)
! (segid "B" and resid i and name c)(segid "B" and resid i+1 and name n) 1 -40.0 60.0 2
!
! phi - coil and J < 6 Hz
! assign (segid "B" and resid i-1 and name c)(segid "B" and resid i and name n)
! (segid "B" and resid i and name ca)(segid "B" and resid i and name c) 1 60 120.0 2
!
!
!
! M1
! E2 6.21 -
! V3 9.36 -
;
213 1 261 13 parsed_1j9i 1
25
;
!
! N4 7.28 + -
! overlap would reduce angle, seems reasonable to add at least phi
! psi left out to not restrain transition to K5
!
;
266 1 270 3 parsed_1j9i 1
26
;
!
! K5 0 a
! alpha not detected. consistent with 'a'
;
273 1 275 43 parsed_1j9i 1
27
;
!
! K6 5.01 a
;
280 1 281 13 parsed_1j9i 1
28
;
!
! Q7 4.39 + a
;
286 1 287 15 parsed_1j9i 1
29
;
!
! L8 2.9 a
;
292 1 293 12 parsed_1j9i 1
30
;
!
! A9 + a
! no data for J yet, include later based on NOEs
!
! D10 4.87 a
;
298 1 302 14 parsed_1j9i 1
31
;
!
! I11 + a
! alpha not detected consisitent with 'a'
;
307 1 309 43 parsed_1j9i 1
32
;
!
! F12 6.21 a
! G13 + -
! A14 + -
! S15 6.69 -
!
! I16 3.63 -
;
314 1 320 14 parsed_1j9i 1
33
;
!
! R17 + -
!
! T18 3.63 + -
;
325 1 328 16 parsed_1j9i 1
34
;
!
! A19 + a
!
! Q20 3.4 + a
;
333 1 336 15 parsed_1j9i 1
35
;
!
! N21 + a
!
! W22 3.63 a
;
341 1 344 14 parsed_1j9i 1
36
;
!
! Q23 2.6 a
;
349 1 350 13 parsed_1j9i 1
37
;
!
! E24 + a
!
! Q25 8.35 -
! > 8
;
355 1 359 7 parsed_1j9i 1
38
;
!
! G26 7.98 4.22 -
! M27 -
! no alpha - broadening or sharp angle (?)
! P28 -
! V29 6.51 + -
! L30 7.92 -
! R31 + -
! G32 7.43 -
! G33 7.65 -
! G34 7.92 -
! K35 6.87 -
! G36 -
! N37 -
! E38 + -
! V39 6.51 -
! L40 b
;
362 1 378 9 parsed_1j9i 1
39 "! Y41 9.66 b" 383 1 383 14 parsed_1j9i 1
40
;
!
! D42 7.43 b
!
! S43 3.16 a
! assign (segid "B" and resid 42 and name c)(segid "B" and resid 43 and name n)
! (segid "B" and resid 43 and name ca)(segid "B" and resid 43 and name c) 1 -60.0 30.0 2
! assign (segid "B" and resid 43 and name n)(segid "B" and resid 43 and name ca)
! (segid "B" and resid 43 and name c)(segid "B" and resid 44 and name n) 1 -40.0 60.0 2
!
! A44 5.41 a
;
388 1 397 14 parsed_1j9i 1
41
;
!
! A45 5.54 a
;
402 1 403 14 parsed_1j9i 1
42
;
!
! V46 4.39 a
;
408 1 409 14 parsed_1j9i 1
43
;
!
! I47 a
! assign (segid "B" and resid 46 and name c)(segid "B" and resid 47 and name n)
! (segid "B" and resid 47 and name ca)(segid "B" and resid 47 and name c) 1 -60.0 30.0 2
! assign (segid "B" and resid 47 and name n)(segid "B" and resid 47 and name ca)
! (segid "B" and resid 47 and name c)(segid "B" and resid 48 and name n) 1 -40.0 60.0 2
!
! K48 4.39 + a
;
414 1 421 16 parsed_1j9i 1
44
;
!
! W49 a
;
426 1 427 9 parsed_1j9i 1
45
;
!
! Y50 3.84 a
;
432 1 433 14 parsed_1j9i 1
46
;
!
! A51 4.56 a
;
438 1 439 14 parsed_1j9i 1
47
;
!
! E52 7.2 a
! J too high leave out
!
! R53 6 -
! D54 -
! A55 5.41 -
! E56 6.51 -
! I57 -
! E58 6 -
! N59 6.6 -
! E60 -
! K61 -
! L62 6.78 -
! R63 -
! R64 -
! E65 -
! V66 7.92 -
! E67 7.72 -
! E68 7.72 -
;
444 1 463 14 parsed_1j9i 1
stop_
save_
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