NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
34811 |
1kka   |
5256 | cing | 2-parsed | STAR | dihedral angle | 70 |
data_1kka_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1kka
_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_1kka 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1kka
_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 1kka "Master copy" parsed_1kka
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1kka
_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 1kka.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1kka 1
1 1kka.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 36 parsed_1kka 1
1 1kka.mr . . XPLOR/CNS 3 distance NOE simple 294 parsed_1kka 1
1 1kka.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 70 parsed_1kka 1
1 1kka.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1kka 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1kka
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 1 . O3' ACSL 2 . P ACSL 2 . O5' ACSL 2 . C5' parsed_1kka 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 2 . O3' ACSL 3 . P ACSL 3 . O5' ACSL 3 . C5' parsed_1kka 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 3 . O3' ACSL 4 . P ACSL 4 . O5' ACSL 4 . C5' parsed_1kka 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 4 . O3' ACSL 5 . P ACSL 5 . O5' ACSL 5 . C5' parsed_1kka 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 5 . O3' ACSL 6 . P ACSL 6 . O5' ACSL 6 . C5' parsed_1kka 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 12 . O3' ACSL 13 . P ACSL 13 . O5' ACSL 13 . C5' parsed_1kka 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 13 . O3' ACSL 14 . P ACSL 14 . O5' ACSL 14 . C5' parsed_1kka 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 14 . O3' ACSL 15 . P ACSL 15 . O5' ACSL 15 . C5' parsed_1kka 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 15 . O3' ACSL 16 . P ACSL 16 . O5' ACSL 16 . C5' parsed_1kka 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 16 . O3' ACSL 17 . P ACSL 17 . O5' ACSL 17 . C5' parsed_1kka 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 1 . C3' ACSL 1 . O3' ACSL 2 . P ACSL 2 . O5' parsed_1kka 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 2 . C3' ACSL 2 . O3' ACSL 3 . P ACSL 3 . O5' parsed_1kka 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 3 . C3' ACSL 3 . O3' ACSL 4 . P ACSL 4 . O5' parsed_1kka 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 4 . C3' ACSL 4 . O3' ACSL 5 . P ACSL 5 . O5' parsed_1kka 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 5 . C3' ACSL 5 . O3' ACSL 6 . P ACSL 6 . O5' parsed_1kka 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 12 . C3' ACSL 12 . O3' ACSL 13 . P ACSL 13 . O5' parsed_1kka 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 13 . C3' ACSL 13 . O3' ACSL 14 . P ACSL 14 . O5' parsed_1kka 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 14 . C3' ACSL 14 . O3' ACSL 15 . P ACSL 15 . O5' parsed_1kka 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 15 . C3' ACSL 15 . O3' ACSL 16 . P ACSL 16 . O5' parsed_1kka 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 120.0 . ACSL 16 . C3' ACSL 16 . O3' ACSL 17 . P ACSL 17 . O5' parsed_1kka 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . ACSL 3 . P ACSL 3 . O5' ACSL 3 . C5' ACSL 3 . C4' parsed_1kka 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . ACSL 4 . P ACSL 4 . O5' ACSL 4 . C5' ACSL 4 . C4' parsed_1kka 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.0 220.0 . ACSL 5 . P ACSL 5 . O5' ACSL 5 . C5' ACSL 5 . C4' parsed_1kka 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 240.0 . ACSL 8 . O5' ACSL 8 . C5' ACSL 8 . C4' ACSL 8 . C3' parsed_1kka 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 240.0 . ACSL 10 . O5' ACSL 10 . C5' ACSL 10 . C4' ACSL 10 . C3' parsed_1kka 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . ACSL 14 . O5' ACSL 14 . C5' ACSL 14 . C4' ACSL 14 . C3' parsed_1kka 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . ACSL 15 . O5' ACSL 15 . C5' ACSL 15 . C4' ACSL 15 . C3' parsed_1kka 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . ACSL 16 . O5' ACSL 16 . C5' ACSL 16 . C4' ACSL 16 . C3' parsed_1kka 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 1 . C4' ACSL 1 . C3' ACSL 1 . O3' ACSL 2 . P parsed_1kka 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 2 . C4' ACSL 2 . C3' ACSL 2 . O3' ACSL 3 . P parsed_1kka 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 3 . C4' ACSL 3 . C3' ACSL 3 . O3' ACSL 4 . P parsed_1kka 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 4 . C4' ACSL 4 . C3' ACSL 4 . O3' ACSL 5 . P parsed_1kka 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 5 . C4' ACSL 5 . C3' ACSL 5 . O3' ACSL 6 . P parsed_1kka 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 6 . C4' ACSL 6 . C3' ACSL 6 . O3' ACSL 7 . P parsed_1kka 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 7 . C4' ACSL 7 . C3' ACSL 7 . O3' ACSL 8 . P parsed_1kka 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 300.0 . ACSL 8 . C4' ACSL 8 . C3' ACSL 8 . O3' ACSL 9 . P parsed_1kka 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 220.0 300.0 . ACSL 9 . C4' ACSL 9 . C3' ACSL 9 . O3' ACSL 10 . P parsed_1kka 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 300.0 . ACSL 10 . C4' ACSL 10 . C3' ACSL 10 . O3' ACSL 11 . P parsed_1kka 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 11 . C4' ACSL 11 . C3' ACSL 11 . O3' ACSL 12 . P parsed_1kka 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 12 . C4' ACSL 12 . C3' ACSL 12 . O3' ACSL 13 . P parsed_1kka 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 13 . C4' ACSL 13 . C3' ACSL 13 . O3' ACSL 14 . P parsed_1kka 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 14 . C4' ACSL 14 . C3' ACSL 14 . O3' ACSL 15 . P parsed_1kka 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 15 . C4' ACSL 15 . C3' ACSL 15 . O3' ACSL 16 . P parsed_1kka 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 250.0 . ACSL 16 . C4' ACSL 16 . C3' ACSL 16 . O3' ACSL 17 . P parsed_1kka 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.4 4.4 . ACSL 2 . C2' ACSL 2 . C1' ACSL 2 . O4' ACSL 2 . C4' parsed_1kka 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321.5 326.5 . ACSL 2 . O4' ACSL 2 . C4' ACSL 2 . C3' ACSL 2 . C2' parsed_1kka 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.4 4.4 . ACSL 3 . C2' ACSL 3 . C1' ACSL 3 . O4' ACSL 3 . C4' parsed_1kka 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321.5 326.5 . ACSL 3 . O4' ACSL 3 . C4' ACSL 3 . C3' ACSL 3 . C2' parsed_1kka 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.4 4.4 . ACSL 4 . C2' ACSL 4 . C1' ACSL 4 . O4' ACSL 4 . C4' parsed_1kka 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321.5 326.5 . ACSL 4 . O4' ACSL 4 . C4' ACSL 4 . C3' ACSL 4 . C2' parsed_1kka 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.4 4.4 . ACSL 5 . C2' ACSL 5 . C1' ACSL 5 . O4' ACSL 5 . C4' parsed_1kka 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321.5 326.5 . ACSL 5 . O4' ACSL 5 . C4' ACSL 5 . C3' ACSL 5 . C2' parsed_1kka 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.4 4.4 . ACSL 6 . C2' ACSL 6 . C1' ACSL 6 . O4' ACSL 6 . C4' parsed_1kka 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321.5 326.5 . ACSL 6 . O4' ACSL 6 . C4' ACSL 6 . C3' ACSL 6 . C2' parsed_1kka 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.4 4.4 . ACSL 12 . C2' ACSL 12 . C1' ACSL 12 . O4' ACSL 12 . C4' parsed_1kka 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321.5 326.5 . ACSL 12 . O4' ACSL 12 . C4' ACSL 12 . C3' ACSL 12 . C2' parsed_1kka 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.4 4.4 . ACSL 13 . C2' ACSL 13 . C1' ACSL 13 . O4' ACSL 13 . C4' parsed_1kka 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321.5 326.5 . ACSL 13 . O4' ACSL 13 . C4' ACSL 13 . C3' ACSL 13 . C2' parsed_1kka 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.4 4.4 . ACSL 14 . C2' ACSL 14 . C1' ACSL 14 . O4' ACSL 14 . C4' parsed_1kka 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321.5 326.5 . ACSL 14 . O4' ACSL 14 . C4' ACSL 14 . C3' ACSL 14 . C2' parsed_1kka 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.4 4.4 . ACSL 15 . C2' ACSL 15 . C1' ACSL 15 . O4' ACSL 15 . C4' parsed_1kka 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321.5 326.5 . ACSL 15 . O4' ACSL 15 . C4' ACSL 15 . C3' ACSL 15 . C2' parsed_1kka 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.4 4.4 . ACSL 16 . C2' ACSL 16 . C1' ACSL 16 . O4' ACSL 16 . C4' parsed_1kka 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321.5 326.5 . ACSL 16 . O4' ACSL 16 . C4' ACSL 16 . C3' ACSL 16 . C2' parsed_1kka 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.4 4.4 . ACSL 17 . C2' ACSL 17 . C1' ACSL 17 . O4' ACSL 17 . C4' parsed_1kka 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 321.5 326.5 . ACSL 17 . O4' ACSL 17 . C4' ACSL 17 . C3' ACSL 17 . C2' parsed_1kka 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 353.5 358.5 . ACSL 8 . C2' ACSL 8 . C1' ACSL 8 . O4' ACSL 8 . C4' parsed_1kka 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32.0 34.0 . ACSL 8 . O4' ACSL 8 . C4' ACSL 8 . C3' ACSL 8 . C2' parsed_1kka 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 353.5 358.5 . ACSL 9 . C2' ACSL 9 . C1' ACSL 9 . O4' ACSL 9 . C4' parsed_1kka 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32.0 34.0 . ACSL 9 . O4' ACSL 9 . C4' ACSL 9 . C3' ACSL 9 . C2' parsed_1kka 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
;
backbone alpha + zeta constraints para A37
A9
G8 A10
U7 A11
U6 - A12
A5 - U13
G4 - C14
G3 - C15
G2 - C16
G1 - C17
5' 3'
****************************************************************************
alpha
****************************************************************************
note: since all P31 shifts cluster together, alpha and zeta are being
constrained to exclude the trans conformation
G1 (no constraint: no 5' phosphate in molecular model)
G2
;
1 1 29 3 parsed_1kka 1
2 G3 34 1 36 3 parsed_1kka 1
3 G4 41 1 43 3 parsed_1kka 1
4 A5 48 1 50 3 parsed_1kka 1
5 U6 55 1 57 3 parsed_1kka 1
6 U13 62 1 64 3 parsed_1kka 1
7 C14 69 1 71 3 parsed_1kka 1
8 C15 76 1 78 3 parsed_1kka 1
9 C16 83 1 85 3 parsed_1kka 1
10 C17 90 1 92 3 parsed_1kka 1
11
;
****************************************************************************
zeta
****************************************************************************
note: since all P31 shifts cluster together, alpha and zeta are being
constrained to within exclude the trans conformation
G1
;
97 1 108 3 parsed_1kka 1
12 G2 113 1 115 3 parsed_1kka 1
13 G3 120 1 122 3 parsed_1kka 1
14 G4 127 1 129 3 parsed_1kka 1
15 A5 134 1 136 3 parsed_1kka 1
16 A12 141 1 143 3 parsed_1kka 1
17 U13 149 1 150 3 parsed_1kka 1
18 C14 156 1 157 3 parsed_1kka 1
19 C15 162 1 164 3 parsed_1kka 1
20 C16 169 1 171 3 parsed_1kka 1
21
;
Beta torsion angle constraints
G3
;
176 1 178 4 parsed_1kka 1
22 G4 184 1 184 4 parsed_1kka 1
23 A5 190 1 190 4 parsed_1kka 1
24
;
Gamma torsion angle constraints
A8 4/17/01
;
195 1 197 13 parsed_1kka 1
25 "A10 4/17/01" 203 1 203 13 parsed_1kka 1
26 C14 209 1 209 5 parsed_1kka 1
27 "C15 4/17/01" 215 1 215 13 parsed_1kka 1
28 "C16 4/17/01" 221 1 221 13 parsed_1kka 1
29
;
Epsilon torsion angles
trans o gauche-
G1 trans
;
227 1 230 10 parsed_1kka 1
30 "G2 trans" 235 1 235 10 parsed_1kka 1
31 "G3 trans" 240 1 240 10 parsed_1kka 1
32 "G4 trans" 245 1 245 10 parsed_1kka 1
33 "A5 trans" 250 1 250 10 parsed_1kka 1
34 "U6 trans" 255 1 255 10 parsed_1kka 1
35 "U7 trans" 260 1 260 10 parsed_1kka 1
36 "G8 trans o gauche-" 265 1 265 20 parsed_1kka 1
37 "A9 gauche- SOLO 48ms LOWER DA <5Hz puesto 7/2/00" 270 1 270 50 parsed_1kka 1
38 "A10 trans? o gauche-" 275 1 275 23 parsed_1kka 1
39 "A11 trans" 280 1 280 11 parsed_1kka 1
40 "U12 trans" 285 1 285 11 parsed_1kka 1
41 "C13 trans" 290 1 290 11 parsed_1kka 1
42 "C14 trans" 295 1 295 11 parsed_1kka 1
43 "C15 trans" 300 1 300 11 parsed_1kka 1
44 "C16 trans" 305 1 305 11 parsed_1kka 1
45
;
Torsion angle constraints about delta and nu 0
to apply c3 or c2 prime endo sugar pucker
Angles determined from model built A-form/B-form ribose
3'ENDO SUGAR CONSTRAINTS (for residues 1,2,3,4,5,6,12,13,14,15,16,17)
;
313 1 317 73 parsed_1kka 1
46 "2'ENDO SUGAR CONSTRAINTS (for residues 8,9)" 406 1 408 2 parsed_1kka 1
47
;
assign (segid ACSL and resid 10 and name C2')
(segid ACSL and resid 10 and name C1')
(segid ACSL and resid 10 and name O4')
(segid ACSL and resid 10 and name C4') 20.0 356 2.5 2
assign (segid ACSL and resid 10 and name O4')
(segid ACSL and resid 10 and name C4')
(segid ACSL and resid 10 and name C3')
(segid ACSL and resid 10 and name C2') 20.0 33 1.0 2
UNCONSTRAINED SUGAR PUCKER (residues 7,10,11)
;
425 1 435 2 parsed_1kka 1
stop_
save_
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