NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | item_count |
|
|
30228 |
1c3t   |
4663 | cing | recoord | 2-parsed | STAR | dihedral angle | 84 |
data_1c3t_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1c3t
_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_1c3t 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1c3t
_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 1c3t "Master copy" parsed_1c3t
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1c3t
_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 1c3t.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1c3t 1
1 1c3t.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 84 parsed_1c3t 1
1 1c3t.mr . . XPLOR/CNS 3 distance "hydrogen bond" ambi 0 parsed_1c3t 1
1 1c3t.mr . . XPLOR/CNS 4 distance NOE ambi 0 parsed_1c3t 1
1 1c3t.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1c3t 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1c3t
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_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 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_1c3t 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_1c3t 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_1c3t 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.0 -33.0 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_1c3t 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.0 -33.0 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_1c3t 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.0 -33.0 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_1c3t 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.0 -33.0 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_1c3t 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.0 -33.0 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_1c3t 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.0 -33.0 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_1c3t 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -93.0 -33.0 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_1c3t 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_1c3t 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_1c3t 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_1c3t 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_1c3t 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_1c3t 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_1c3t 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_1c3t 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_1c3t 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_1c3t 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_1c3t 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_1c3t 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_1c3t 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_1c3t 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_1c3t 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_1c3t 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_1c3t 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_1c3t 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_1c3t 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_1c3t 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_1c3t 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_1c3t 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_1c3t 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 47 . C . 48 . N . 48 . CA . 48 . C parsed_1c3t 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_1c3t 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_1c3t 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_1c3t 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_1c3t 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 55 . C . 56 . N . 56 . CA . 56 . C parsed_1c3t 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 56 . C . 57 . N . 57 . CA . 57 . C parsed_1c3t 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 58 . C . 59 . N . 59 . CA . 59 . C parsed_1c3t 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 61 . C . 62 . N . 62 . CA . 62 . C parsed_1c3t 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 62 . C . 63 . N . 63 . CA . 63 . C parsed_1c3t 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 65 . C . 66 . N . 66 . CA . 66 . C parsed_1c3t 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 66 . C . 67 . N . 67 . CA . 67 . C parsed_1c3t 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 67 . C . 68 . N . 68 . CA . 68 . C parsed_1c3t 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . 69 . C . 70 . N . 70 . CA . 70 . C parsed_1c3t 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 3 . N . 3 . CA . 3 . CB . 3 . CG parsed_1c3t 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 4 . N . 4 . CA . 4 . CB . 4 . CG parsed_1c3t 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 6 . N . 6 . CA . 6 . CB . 6 . CG parsed_1c3t 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 18 . N . 18 . CA . 18 . CB . 18 . CG parsed_1c3t 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 20 . N . 20 . CA . 20 . CB . 20 . OG parsed_1c3t 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 21 . N . 21 . CA . 21 . CB . 21 . CG parsed_1c3t 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 25 . N . 25 . CA . 25 . CB . 25 . CG parsed_1c3t 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 26 . N . 26 . CA . 26 . CB . 26 . CG parsed_1c3t 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 27 . N . 27 . CA . 27 . CB . 27 . CG parsed_1c3t 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 29 . N . 29 . CA . 29 . CB . 29 . CG parsed_1c3t 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 40 . N . 40 . CA . 40 . CB . 40 . CG parsed_1c3t 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 43 . N . 43 . CA . 43 . CB . 43 . CG parsed_1c3t 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 50 . N . 50 . CA . 50 . CB . 50 . CG parsed_1c3t 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 51 . N . 51 . CA . 51 . CB . 51 . CG parsed_1c3t 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 56 . N . 56 . CA . 56 . CB . 56 . CG parsed_1c3t 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 58 . N . 58 . CA . 58 . CB . 58 . CG parsed_1c3t 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 59 . N . 59 . CA . 59 . CB . 59 . CG parsed_1c3t 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 60 . N . 60 . CA . 60 . CB . 60 . CG parsed_1c3t 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 62 . N . 62 . CA . 62 . CB . 62 . CG parsed_1c3t 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 65 . N . 65 . CA . 65 . CB . 65 . OG parsed_1c3t 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 5 . N . 5 . CA . 5 . CB . 5 . CG1 parsed_1c3t 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 7 . N . 7 . CA . 7 . CB . 7 . OG1 parsed_1c3t 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 9 . N . 9 . CA . 9 . CB . 9 . OG1 parsed_1c3t 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 12 . N . 12 . CA . 12 . CB . 12 . OG1 parsed_1c3t 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 14 . N . 14 . CA . 14 . CB . 14 . OG1 parsed_1c3t 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 15 . N . 15 . CA . 15 . CB . 15 . CG1 parsed_1c3t 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 22 . N . 22 . CA . 22 . CB . 22 . OG1 parsed_1c3t 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 23 . N . 23 . CA . 23 . CB . 23 . CG1 parsed_1c3t 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 30 . N . 30 . CA . 30 . CB . 30 . CG1 parsed_1c3t 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 36 . N . 36 . CA . 36 . CB . 36 . CG1 parsed_1c3t 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 44 . N . 44 . CA . 44 . CB . 44 . CG1 parsed_1c3t 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 55 . N . 55 . CA . 55 . CB . 55 . OG1 parsed_1c3t 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 67 . N . 67 . CA . 67 . CB . 67 . CG1 parsed_1c3t 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 3 . CA . 3 . CB . 3 . CG . 3 . CD1 parsed_1c3t 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 26 . CA . 26 . CB . 26 . CG . 26 . CD1 parsed_1c3t 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 43 . CA . 43 . CB . 43 . CG . 43 . CD1 parsed_1c3t 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 50 . CA . 50 . CB . 50 . CG . 50 . CD1 parsed_1c3t 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 56 . CA . 56 . CB . 56 . CG . 56 . CD1 parsed_1c3t 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 (phi) angle restraints
_____________________________________________
restraints from alpha and beta carbon chemical shift data
;
1 1 6 59 parsed_1c3t 1
2 "sheet I" 8 1 8 1 parsed_1c3t 1
3
;
{PHI}
assign ( residue 1 and name C )
( residue 2 and name N )
( residue 2 and name CA)
( residue 2 and name C )
1.0 -120.0 30.0 2
{PHI}
assign ( residue 2 and name C )
( residue 3 and name N )
( residue 3 and name CA)
( residue 3 and name C )
1.0 -120.0 30.0 2
{PHI}
assign ( residue 3 and name C )
( residue 4 and name N )
( residue 4 and name CA)
( residue 4 and name C )
1.0 -120.0 30.0 2
{PHI}
assign ( residue 4 and name C )
( residue 5 and name N )
( residue 5 and name CA)
( residue 5 and name C )
1.0 -120.0 30.0 2
{PHI}
assign ( residue 5 and name C )
( residue 6 and name N )
( residue 6 and name CA)
( residue 6 and name C )
1.0 -120.0 30.0 2
{PHI}
assign ( residue 6 and name C )
( residue 7 and name N )
( residue 7 and name CA)
( residue 7 and name C )
1.0 -120.0 30.0 2
;
9 1 44 20 parsed_1c3t 1
4 "sheet II" 46 1 46 1 parsed_1c3t 1
5 PHI 47 2 47 2 parsed_1c3t 1
6
;
assign ( residue 12 and name C )
( residue 13 and name N )
( residue 13 and name CA)
( residue 13 and name C )
1.0 -120.0 30.0 2
;
48 1 52 20 parsed_1c3t 1
7 PHI 53 2 53 2 parsed_1c3t 1
8 PHI 59 2 59 2 parsed_1c3t 1
9
;
assign ( residue 14 and name C )
( residue 15 and name N )
( residue 15 and name CA)
( residue 15 and name C )
1.0 -120.0 30.0 2
;
60 1 64 20 parsed_1c3t 1
10 PHI 65 2 65 2 parsed_1c3t 1
11 PHI 71 2 71 2 parsed_1c3t 1
12 "helix I" 78 1 78 1 parsed_1c3t 1
13 PHI 79 2 79 2 parsed_1c3t 1
14
;
assign ( residue 22 and name C )
( residue 23 and name N )
( residue 23 and name CA)
( residue 23 and name C )
1.0 -63.0 30.0 2
;
80 1 84 19 parsed_1c3t 1
15 PHI 85 2 85 2 parsed_1c3t 1
16 PHI 91 2 91 2 parsed_1c3t 1
17 PHI 97 2 97 2 parsed_1c3t 1
18 PHI 103 2 103 2 parsed_1c3t 1
19 PHI 109 2 109 2 parsed_1c3t 1
20 PHI 115 2 115 2 parsed_1c3t 1
21 PHI 121 2 121 2 parsed_1c3t 1
22 PHI 127 2 127 2 parsed_1c3t 1
23
;
assign ( residue 30 and name C )
( residue 31 and name N )
( residue 31 and name CA)
( residue 31 and name C )
1.0 -63.0 30.0 2
restraints from hnha data
extended structure or beta sheet with J = 10.0
;
128 1 137 51 parsed_1c3t 1
24 "extended structure or beta sheet with J = 10.4" 141 1 141 51 parsed_1c3t 1
25 "extended structure or beta sheet with J = 10.2" 145 1 145 51 parsed_1c3t 1
26 "extended structure or beta sheet with J = 9.7" 149 1 149 51 parsed_1c3t 1
27 "extended structure or beta sheet with J = 8.9" 153 1 153 51 parsed_1c3t 1
28 "alpha helix with J = 4.5" 157 1 157 30 parsed_1c3t 1
29 "extended structure or beta sheet with J = 9.4" 161 1 161 51 parsed_1c3t 1
30 "extended structure or beta sheet with J = 10.1" 165 1 165 51 parsed_1c3t 1
31 "extended structure or beta sheet with J = 9.9" 169 1 169 51 parsed_1c3t 1
32 "extended structure or beta sheet with J = 10.1" 173 1 173 51 parsed_1c3t 1
33 "extended structure or beta sheet with J = 8.7" 177 1 177 51 parsed_1c3t 1
34 "extended structure or beta sheet with J = 8.4" 181 1 181 51 parsed_1c3t 1
35 "alpha helix with J = 3.8" 185 1 185 30 parsed_1c3t 1
36 "alpha helix with J = 4.2" 189 1 189 30 parsed_1c3t 1
37 "alpha helix with J = 3.5" 193 1 193 30 parsed_1c3t 1
38 "extended structure or beta sheet with J = 10.1" 197 1 197 51 parsed_1c3t 1
39 "extended structure or beta sheet with J = 8.4" 201 1 201 51 parsed_1c3t 1
40 "extended structure or beta sheet with J = 9.7" 205 1 205 51 parsed_1c3t 1
41 "extended structure or beta sheet with J = 8.5" 209 1 209 51 parsed_1c3t 1
42 "extended structure or beta sheet with J = 10.0" 213 1 213 51 parsed_1c3t 1
43 "extended structure or beta sheet with J = 9.7" 217 1 217 51 parsed_1c3t 1
44 "extended structure or beta sheet with J = 10.4" 221 1 221 51 parsed_1c3t 1
45 "extended structure or beta sheet with J = 10.0" 225 1 225 51 parsed_1c3t 1
46 "extended structure or beta sheet with J = 8.8" 229 1 229 51 parsed_1c3t 1
47 "alpha helix with J = 3.1" 233 1 233 30 parsed_1c3t 1
48 "extended structure or beta sheet with J = 9.7" 237 1 237 51 parsed_1c3t 1
49 "extended structure or beta sheet with J = 9.4" 241 1 241 51 parsed_1c3t 1
50 "alpha helix with J = 4.0" 245 1 245 30 parsed_1c3t 1
51 "alpha helix with J = 3.6" 249 1 249 30 parsed_1c3t 1
52 "extended structure or beta sheet with J = 10.3" 253 1 253 51 parsed_1c3t 1
53 "extended structure or beta sheet with J = 9.8" 257 1 257 51 parsed_1c3t 1
54 "alpha helix with J = 2.5" 261 1 261 30 parsed_1c3t 1
55 "extended structure or beta sheet with J = 10.1" 265 1 265 51 parsed_1c3t 1
56 "extended structure or beta sheet with J = 10.4" 269 1 269 51 parsed_1c3t 1
57 "extended structure or beta sheet with J = 9.7" 273 1 273 51 parsed_1c3t 1
58 "extended structure or beta sheet with J = 10.2" 277 1 277 51 parsed_1c3t 1
59
;
___________________________________________________
side chain (chi) angle restraints
___________________________________________________
chi1's from hacahb and hnhb data
leu3 chi1
;
283 1 290 12 parsed_1c3t 1
60 "phe4 chi1" 294 1 294 12 parsed_1c3t 1
61 "lys6 chi1" 298 1 298 12 parsed_1c3t 1
62 "glu18 chi1" 302 1 302 13 parsed_1c3t 1
63 "ser20 chi1" 306 1 306 13 parsed_1c3t 1
64 "asp21 chi1" 310 1 310 13 parsed_1c3t 1
65 "asn25 chi1" 314 1 314 13 parsed_1c3t 1
66 "leu26 chi1" 318 1 318 13 parsed_1c3t 1
67 "lys27 chi1" 322 1 322 13 parsed_1c3t 1
68 "lys29 chi1" 326 1 326 13 parsed_1c3t 1
69 "gln40 chi1" 330 1 330 13 parsed_1c3t 1
70 "leu43 chi1" 334 1 334 13 parsed_1c3t 1
71 "leu50 chi1" 338 1 338 13 parsed_1c3t 1
72 "glu51 chi1" 342 1 342 13 parsed_1c3t 1
73 "leu56 chi1" 346 1 346 13 parsed_1c3t 1
74 "asp58 chi1" 350 1 350 13 parsed_1c3t 1
75 "tyr59 chi1" 354 1 354 13 parsed_1c3t 1
76 "asn60 chi1" 358 1 358 13 parsed_1c3t 1
77 "gln62 chi1" 362 1 362 13 parsed_1c3t 1
78 "ser65 chi1" 366 1 366 13 parsed_1c3t 1
79
;
chi1's for val's, thr's, and ile's from jcnc and jccoc experiments
val5 chi1
;
371 1 373 12 parsed_1c3t 1
80 "thr7 chi1" 377 1 377 12 parsed_1c3t 1
81 "thr9 chi1" 381 1 381 12 parsed_1c3t 1
82 "thr12 chi1" 385 1 385 13 parsed_1c3t 1
83 "thr14 chi1" 389 1 389 13 parsed_1c3t 1
84 "val15 chi1" 393 1 393 13 parsed_1c3t 1
85 "thr22 chi1" 397 1 397 13 parsed_1c3t 1
86 "val23 chi1" 401 1 401 13 parsed_1c3t 1
87 "ile30 chi1" 405 1 405 13 parsed_1c3t 1
88 "ile36 chi1" 409 1 409 13 parsed_1c3t 1
89 "ile44 chi1" 413 1 413 13 parsed_1c3t 1
90 "thr55 chi1" 417 1 417 13 parsed_1c3t 1
91 "ile67 chi1" 421 1 421 13 parsed_1c3t 1
92
;
chi2's of leucines from lrcc experiment
leu3 chi2
;
426 1 428 12 parsed_1c3t 1
93 "leu26 chi2" 432 1 432 13 parsed_1c3t 1
94 "leu43 chi2" 436 1 436 13 parsed_1c3t 1
95 "leu50 chi2" 440 1 440 13 parsed_1c3t 1
96 "leu56 chi2" 444 1 444 13 parsed_1c3t 1
stop_
save_
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