NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
32133 |
1ff1   |
cing | 2-parsed | STAR | distance | hydrogen bond | simple | 72 |
data_1ff1_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1ff1
_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_1ff1 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1ff1
_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 1ff1 "Master copy" parsed_1ff1
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1ff1
_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 1ff1.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ff1 1
1 1ff1.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1ff1 1
1 1ff1.mr . . XPLOR/CNS 3 distance NOE simple 1765 parsed_1ff1 1
1 1ff1.mr . . XPLOR/CNS 4 distance NOE simple 48 parsed_1ff1 1
1 1ff1.mr . . XPLOR/CNS 5 distance NOE simple 36 parsed_1ff1 1
1 1ff1.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 104 parsed_1ff1 1
1 1ff1.mr . . XPLOR/CNS 7 distance "hydrogen bond" simple 72 parsed_1ff1 1
1 1ff1.mr . . XPLOR/CNS 8 distance "general distance" simple 0 parsed_1ff1 1
1 1ff1.mr . . "MR format" 9 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ff1 1
stop_
save_
save_CNS/XPLOR_distance_constraints_7
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1ff1
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 7
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . parsed_1ff1 1
2 1 . . . parsed_1ff1 1
3 1 . . . parsed_1ff1 1
4 1 . . . parsed_1ff1 1
5 1 . . . parsed_1ff1 1
6 1 . . . parsed_1ff1 1
7 1 . . . parsed_1ff1 1
8 1 . . . parsed_1ff1 1
9 1 . . . parsed_1ff1 1
10 1 . . . parsed_1ff1 1
11 1 . . . parsed_1ff1 1
12 1 . . . parsed_1ff1 1
13 1 . . . parsed_1ff1 1
14 1 . . . parsed_1ff1 1
15 1 . . . parsed_1ff1 1
16 1 . . . parsed_1ff1 1
17 1 . . . parsed_1ff1 1
18 1 . . . parsed_1ff1 1
19 1 . . . parsed_1ff1 1
20 1 . . . parsed_1ff1 1
21 1 . . . parsed_1ff1 1
22 1 . . . parsed_1ff1 1
23 1 . . . parsed_1ff1 1
24 1 . . . parsed_1ff1 1
25 1 . . . parsed_1ff1 1
26 1 . . . parsed_1ff1 1
27 1 . . . parsed_1ff1 1
28 1 . . . parsed_1ff1 1
29 1 . . . parsed_1ff1 1
30 1 . . . parsed_1ff1 1
31 1 . . . parsed_1ff1 1
32 1 . . . parsed_1ff1 1
33 1 . . . parsed_1ff1 1
34 1 . . . parsed_1ff1 1
35 1 . . . parsed_1ff1 1
36 1 . . . parsed_1ff1 1
37 1 . . . parsed_1ff1 1
38 1 . . . parsed_1ff1 1
39 1 . . . parsed_1ff1 1
40 1 . . . parsed_1ff1 1
41 1 . . . parsed_1ff1 1
42 1 . . . parsed_1ff1 1
43 1 . . . parsed_1ff1 1
44 1 . . . parsed_1ff1 1
45 1 . . . parsed_1ff1 1
46 1 . . . parsed_1ff1 1
47 1 . . . parsed_1ff1 1
48 1 . . . parsed_1ff1 1
49 1 . . . parsed_1ff1 1
50 1 . . . parsed_1ff1 1
51 1 . . . parsed_1ff1 1
52 1 . . . parsed_1ff1 1
53 1 . . . parsed_1ff1 1
54 1 . . . parsed_1ff1 1
55 1 . . . parsed_1ff1 1
56 1 . . . parsed_1ff1 1
57 1 . . . parsed_1ff1 1
58 1 . . . parsed_1ff1 1
59 1 . . . parsed_1ff1 1
60 1 . . . parsed_1ff1 1
61 1 . . . parsed_1ff1 1
62 1 . . . parsed_1ff1 1
63 1 . . . parsed_1ff1 1
64 1 . . . parsed_1ff1 1
65 1 . . . parsed_1ff1 1
66 1 . . . parsed_1ff1 1
67 1 . . . parsed_1ff1 1
68 1 . . . parsed_1ff1 1
69 1 . . . parsed_1ff1 1
70 1 . . . parsed_1ff1 1
71 1 . . . parsed_1ff1 1
72 1 . . . parsed_1ff1 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Assembly_atom_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Seq_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Resonance_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 . . . . . . . . . 14 . N parsed_1ff1 1
1 1 2 . . . . . . . . . 10 . O parsed_1ff1 1
2 1 1 . . . . . . . . . 14 . HN parsed_1ff1 1
2 1 2 . . . . . . . . . 10 . O parsed_1ff1 1
3 1 1 . . . . . . . . . 15 . N parsed_1ff1 1
3 1 2 . . . . . . . . . 11 . O parsed_1ff1 1
4 1 1 . . . . . . . . . 15 . HN parsed_1ff1 1
4 1 2 . . . . . . . . . 11 . O parsed_1ff1 1
5 1 1 . . . . . . . . . 16 . N parsed_1ff1 1
5 1 2 . . . . . . . . . 12 . O parsed_1ff1 1
6 1 1 . . . . . . . . . 16 . HN parsed_1ff1 1
6 1 2 . . . . . . . . . 12 . O parsed_1ff1 1
7 1 1 . . . . . . . . . 17 . N parsed_1ff1 1
7 1 2 . . . . . . . . . 13 . O parsed_1ff1 1
8 1 1 . . . . . . . . . 17 . HN parsed_1ff1 1
8 1 2 . . . . . . . . . 13 . O parsed_1ff1 1
9 1 1 . . . . . . . . . 18 . N parsed_1ff1 1
9 1 2 . . . . . . . . . 14 . O parsed_1ff1 1
10 1 1 . . . . . . . . . 18 . HN parsed_1ff1 1
10 1 2 . . . . . . . . . 14 . O parsed_1ff1 1
11 1 1 . . . . . . . . . 20 . N parsed_1ff1 1
11 1 2 . . . . . . . . . 16 . O parsed_1ff1 1
12 1 1 . . . . . . . . . 20 . HN parsed_1ff1 1
12 1 2 . . . . . . . . . 16 . O parsed_1ff1 1
13 1 1 . . . . . . . . . 21 . N parsed_1ff1 1
13 1 2 . . . . . . . . . 17 . O parsed_1ff1 1
14 1 1 . . . . . . . . . 21 . HN parsed_1ff1 1
14 1 2 . . . . . . . . . 17 . O parsed_1ff1 1
15 1 1 . . . . . . . . . 22 . N parsed_1ff1 1
15 1 2 . . . . . . . . . 18 . O parsed_1ff1 1
16 1 1 . . . . . . . . . 22 . HN parsed_1ff1 1
16 1 2 . . . . . . . . . 18 . O parsed_1ff1 1
17 1 1 . . . . . . . . . 31 . N parsed_1ff1 1
17 1 2 . . . . . . . . . 65 . O parsed_1ff1 1
18 1 1 . . . . . . . . . 31 . HN parsed_1ff1 1
18 1 2 . . . . . . . . . 65 . O parsed_1ff1 1
19 1 1 . . . . . . . . . 35 . N parsed_1ff1 1
19 1 2 . . . . . . . . . 32 . O parsed_1ff1 1
20 1 1 . . . . . . . . . 35 . HN parsed_1ff1 1
20 1 2 . . . . . . . . . 32 . O parsed_1ff1 1
21 1 1 . . . . . . . . . 36 . N parsed_1ff1 1
21 1 2 . . . . . . . . . 32 . O parsed_1ff1 1
22 1 1 . . . . . . . . . 36 . HN parsed_1ff1 1
22 1 2 . . . . . . . . . 32 . O parsed_1ff1 1
23 1 1 . . . . . . . . . 37 . N parsed_1ff1 1
23 1 2 . . . . . . . . . 33 . O parsed_1ff1 1
24 1 1 . . . . . . . . . 37 . HN parsed_1ff1 1
24 1 2 . . . . . . . . . 33 . O parsed_1ff1 1
25 1 1 . . . . . . . . . 39 . N parsed_1ff1 1
25 1 2 . . . . . . . . . 35 . O parsed_1ff1 1
26 1 1 . . . . . . . . . 39 . HN parsed_1ff1 1
26 1 2 . . . . . . . . . 35 . O parsed_1ff1 1
27 1 1 . . . . . . . . . 40 . N parsed_1ff1 1
27 1 2 . . . . . . . . . 36 . O parsed_1ff1 1
28 1 1 . . . . . . . . . 40 . HN parsed_1ff1 1
28 1 2 . . . . . . . . . 36 . O parsed_1ff1 1
29 1 1 . . . . . . . . . 41 . N parsed_1ff1 1
29 1 2 . . . . . . . . . 37 . O parsed_1ff1 1
30 1 1 . . . . . . . . . 41 . HN parsed_1ff1 1
30 1 2 . . . . . . . . . 37 . O parsed_1ff1 1
31 1 1 . . . . . . . . . 49 . N parsed_1ff1 1
31 1 2 . . . . . . . . . 46 . O parsed_1ff1 1
32 1 1 . . . . . . . . . 49 . HN parsed_1ff1 1
32 1 2 . . . . . . . . . 46 . O parsed_1ff1 1
33 1 1 . . . . . . . . . 50 . N parsed_1ff1 1
33 1 2 . . . . . . . . . 46 . O parsed_1ff1 1
34 1 1 . . . . . . . . . 50 . HN parsed_1ff1 1
34 1 2 . . . . . . . . . 46 . O parsed_1ff1 1
35 1 1 . . . . . . . . . 51 . N parsed_1ff1 1
35 1 2 . . . . . . . . . 47 . O parsed_1ff1 1
36 1 1 . . . . . . . . . 51 . HN parsed_1ff1 1
36 1 2 . . . . . . . . . 47 . O parsed_1ff1 1
37 1 1 . . . . . . . . . 52 . N parsed_1ff1 1
37 1 2 . . . . . . . . . 48 . O parsed_1ff1 1
38 1 1 . . . . . . . . . 52 . HN parsed_1ff1 1
38 1 2 . . . . . . . . . 48 . O parsed_1ff1 1
39 1 1 . . . . . . . . . 53 . N parsed_1ff1 1
39 1 2 . . . . . . . . . 49 . O parsed_1ff1 1
40 1 1 . . . . . . . . . 53 . HN parsed_1ff1 1
40 1 2 . . . . . . . . . 49 . O parsed_1ff1 1
41 1 1 . . . . . . . . . 54 . N parsed_1ff1 1
41 1 2 . . . . . . . . . 50 . O parsed_1ff1 1
42 1 1 . . . . . . . . . 54 . HN parsed_1ff1 1
42 1 2 . . . . . . . . . 50 . O parsed_1ff1 1
43 1 1 . . . . . . . . . 56 . N parsed_1ff1 1
43 1 2 . . . . . . . . . 52 . O parsed_1ff1 1
44 1 1 . . . . . . . . . 56 . HN parsed_1ff1 1
44 1 2 . . . . . . . . . 52 . O parsed_1ff1 1
45 1 1 . . . . . . . . . 58 . N parsed_1ff1 1
45 1 2 . . . . . . . . . 54 . O parsed_1ff1 1
46 1 1 . . . . . . . . . 58 . HN parsed_1ff1 1
46 1 2 . . . . . . . . . 54 . O parsed_1ff1 1
47 1 1 . . . . . . . . . 59 . N parsed_1ff1 1
47 1 2 . . . . . . . . . 57 . O parsed_1ff1 1
48 1 1 . . . . . . . . . 59 . HN parsed_1ff1 1
48 1 2 . . . . . . . . . 57 . O parsed_1ff1 1
49 1 1 . . . . . . . . . 65 . N parsed_1ff1 1
49 1 2 . . . . . . . . . 31 . O parsed_1ff1 1
50 1 1 . . . . . . . . . 65 . HN parsed_1ff1 1
50 1 2 . . . . . . . . . 31 . O parsed_1ff1 1
51 1 1 . . . . . . . . . 70 . N parsed_1ff1 1
51 1 2 . . . . . . . . . 66 . O parsed_1ff1 1
52 1 1 . . . . . . . . . 70 . HN parsed_1ff1 1
52 1 2 . . . . . . . . . 66 . O parsed_1ff1 1
53 1 1 . . . . . . . . . 71 . N parsed_1ff1 1
53 1 2 . . . . . . . . . 67 . O parsed_1ff1 1
54 1 1 . . . . . . . . . 71 . HN parsed_1ff1 1
54 1 2 . . . . . . . . . 67 . O parsed_1ff1 1
55 1 1 . . . . . . . . . 72 . N parsed_1ff1 1
55 1 2 . . . . . . . . . 68 . O parsed_1ff1 1
56 1 1 . . . . . . . . . 72 . HN parsed_1ff1 1
56 1 2 . . . . . . . . . 68 . O parsed_1ff1 1
57 1 1 . . . . . . . . . 73 . N parsed_1ff1 1
57 1 2 . . . . . . . . . 69 . O parsed_1ff1 1
58 1 1 . . . . . . . . . 73 . HN parsed_1ff1 1
58 1 2 . . . . . . . . . 69 . O parsed_1ff1 1
59 1 1 . . . . . . . . . 74 . N parsed_1ff1 1
59 1 2 . . . . . . . . . 70 . O parsed_1ff1 1
60 1 1 . . . . . . . . . 74 . HN parsed_1ff1 1
60 1 2 . . . . . . . . . 70 . O parsed_1ff1 1
61 1 1 . . . . . . . . . 75 . N parsed_1ff1 1
61 1 2 . . . . . . . . . 71 . O parsed_1ff1 1
62 1 1 . . . . . . . . . 75 . HN parsed_1ff1 1
62 1 2 . . . . . . . . . 71 . O parsed_1ff1 1
63 1 1 . . . . . . . . . 76 . N parsed_1ff1 1
63 1 2 . . . . . . . . . 72 . O parsed_1ff1 1
64 1 1 . . . . . . . . . 76 . HN parsed_1ff1 1
64 1 2 . . . . . . . . . 72 . O parsed_1ff1 1
65 1 1 . . . . . . . . . 77 . N parsed_1ff1 1
65 1 2 . . . . . . . . . 73 . O parsed_1ff1 1
66 1 1 . . . . . . . . . 77 . HN parsed_1ff1 1
66 1 2 . . . . . . . . . 73 . O parsed_1ff1 1
67 1 1 . . . . . . . . . 78 . N parsed_1ff1 1
67 1 2 . . . . . . . . . 74 . O parsed_1ff1 1
68 1 1 . . . . . . . . . 78 . HN parsed_1ff1 1
68 1 2 . . . . . . . . . 74 . O parsed_1ff1 1
69 1 1 . . . . . . . . . 79 . N parsed_1ff1 1
69 1 2 . . . . . . . . . 75 . O parsed_1ff1 1
70 1 1 . . . . . . . . . 79 . HN parsed_1ff1 1
70 1 2 . . . . . . . . . 75 . O parsed_1ff1 1
71 1 1 . . . . . . . . . 82 . N parsed_1ff1 1
71 1 2 . . . . . . . . . 78 . O parsed_1ff1 1
72 1 1 . . . . . . . . . 82 . HN parsed_1ff1 1
72 1 2 . . . . . . . . . 78 . O parsed_1ff1 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
2 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
3 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
4 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
5 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
6 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
7 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
8 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
9 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
10 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
11 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
12 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
13 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
14 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
15 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
16 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
17 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
18 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
19 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
20 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
21 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
22 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
23 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
24 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
25 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
26 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
27 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
28 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
29 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
30 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
31 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
32 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
33 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
34 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
35 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
36 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
37 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
38 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
39 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
40 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
41 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
42 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
43 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
44 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
45 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
46 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
47 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
48 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
49 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
50 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
51 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
52 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
53 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
54 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
55 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
56 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
57 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
58 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
59 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
60 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
61 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
62 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
63 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
64 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
65 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
66 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
67 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
68 1 . . . . . 2.4 1.5 2.8 parsed_1ff1 1
69 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
70 1 . . . . . 2.4 1.5 2.6 parsed_1ff1 1
71 1 . . . . . 3.3 2.4 3.5 parsed_1ff1 1
72 1 . . . . . 2.4 1.5 2.6 parsed_1ff1 1
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1
;
EH2 hydrogen bonds from slow NH exchange
Added hydrogen bonds based on helical conformations
* means newly added
** means edited
!
! START
!
! helix A
!
! * K14 HN
;
1 1 11 13 parsed_1ff1 1
2
;
!
! * A15 HN
;
14 1 15 12 parsed_1ff1 1
3
;
!
! * K16 HN
;
18 1 19 12 parsed_1ff1 1
4
;
!
! Y17 HN -- FAST
;
22 1 23 18 parsed_1ff1 1
5
;
!
! * D18 HN
;
26 1 27 12 parsed_1ff1 1
6
;
!
! * A19 -- leave out for now
assign (resid 19 and name N )(resid 15 and name O ) 3.3 0.9 0.2
assign (resid 19 and name HN )(resid 15 and name O ) 2.4 0.9 0.4
! I20 HN -- FAST
;
30 1 35 18 parsed_1ff1 1
7
;
!
! F21 HN -- MEDIUM
;
38 1 39 21 parsed_1ff1 1
8
;
!
! D22 HN -- MEDIUM
;
42 1 43 20 parsed_1ff1 1
9
;
!
! S23 HN -- VERY FAST
! * could be to 19:O or 20:O
! assign (resid 23 and name N )(resid 20 and name O ) 3.3 0.9 0.2
! assign (resid 23 and name HN )(resid 20 and name O ) 2.4 0.9 0.4
!
! L24 HN -- SLOW (bidentate wait for second run)
! * target ?
! assign (resid 24 and name N )(resid 21 and name O ) 3.3 0.9 0.2
! assign (resid 24 and name HN )(resid 21 and name O ) 2.4 0.9 0.4
!
! beta-sheet
! F30 HN -- VERY FAST
! L31 HN -- MEDIUM
;
46 1 59 20 parsed_1ff1 1
10
;
!
! helix B
! K35 HN
;
62 1 64 11 parsed_1ff1 1
11
;
!
! V36 HN -- VERY FAST
! * added
;
67 1 69 11 parsed_1ff1 1
12
;
!
! K37 HN -- VERY FAST
! * added
;
72 1 74 11 parsed_1ff1 1
13
;
!
! * V39 HN
;
77 1 78 13 parsed_1ff1 1
14
;
!
! * L40 HN
;
81 1 82 12 parsed_1ff1 1
15
;
!
! * L41 HN
;
85 1 86 12 parsed_1ff1 1
16
;
!
! * N42 HN
! * unclear
! assign (resid 42 and name N )(resid 38 and name O ) 3.3 0.9 0.2
! assign (resid 42 and name HN )(resid 38 and name O ) 2.4 0.9 0.4
!
! * S43 HN + helix cap residue ?
! assign (resid 43 and name OG )(resid 40 and name O ) 3.3 0.9 0.2
! assign (resid 43 and name HG )(resid 40 and name O ) 2.4 0.9 0.4
! assign (resid 43 and name N )(resid 40 and name O ) 3.3 0.9 0.2
! assign (resid 43 and name HN )(resid 40 and name O ) 2.4 0.9 0.4
! assign (resid 43 and name OG )(resid 45 and name O ) 2.4 0.9 0.2
!
!
! * K44 HN
! * unclear
! assign (resid 44 and name N )(resid 41 and name O ) 3.3 0.9 0.2
! assign (resid 44 and name HN )(resid 41 and name O ) 2.4 0.9 0.4
!
! helix C
!
! * I49 HN
;
89 1 110 12 parsed_1ff1 1
17
;
!
! * L50 HN
;
113 1 114 12 parsed_1ff1 1
18
;
!
!
! * G51 HN
;
117 1 119 12 parsed_1ff1 1
19
;
!
! * R52 HN
;
122 1 123 12 parsed_1ff1 1
20
;
!
! * V53 HN
;
126 1 127 12 parsed_1ff1 1
21
;
!
! * W54 HN
;
130 1 131 12 parsed_1ff1 1
22
;
!
!
! E55 HN -- MEDIUM -- taken out - bifurcanated
! assign (resid 55 and name N )(resid 51 and name O ) 3.3 0.9 0.2
! assign (resid 55 and name HN )(resid 51 and name O ) 2.4 0.9 0.4
!
! L56 HN -- SLOW
;
134 1 140 19 parsed_1ff1 1
23
;
!
! S57 HN -- SLOW (bidentate) -- wait for second run
! or S57:HG or S57:HG E69:O
! assign (resid 57 and name N )(resid 53 and name O ) 3.3 0.9 0.2
! assign (resid 57 and name HN )(resid 53 and name O ) 2.4 0.9 0.4
!
! S57 HN -- SLOW
! assign (resid 57 and name N )(resid 54 and name O ) 3.3 0.9 0.2
! assign (resid 57 and name HN )(resid 54 and name O ) 2.4 0.9 0.4
!
! D58 HN -- SLOW -- EF-hand wait for second run
;
143 1 153 50 parsed_1ff1 1
24
;
!
! I59 HN -- SLOW
;
156 1 157 19 parsed_1ff1 1
25
;
!
! assign (resid 59 and name N )(resid 69 and name OE1 ) 3.3 0.9 0.2
! assign (resid 59 and name HN )(resid 69 and name OE1 ) 2.4 0.9 0.4
!
! D60 HN VERY FAST
! -- long H-bond
! assign (resid 60 and name N )(resid 69 and name OE1 ) 3.3 0.9 0.2
! assign (resid 60 and name HN )(resid 69 and name OE1 ) 2.4 0.9 0.4
!
! H61 HN MEDIUM - bifurcated -- long bonds
! assign (resid 61 and name N )(resid 58 and name O ) 3.3 0.9 0.2
! assign (resid 61 and name HN )(resid 58 and name O ) 2.4 0.9 0.4
! +
! assign (resid 61 and name N )(resid 58 and name OD1 ) 3.3 0.9 0.2
! assign (resid 61 and name HN )(resid 58 and name OD1 ) 2.4 0.9 0.4
! these bonds are long thus leaving it out for now
!
! D62 HN MEDIUM
! in EF-hands
! assign (resid 62 and name N )(resid 58 and name OD1 ) 3.3 0.9 0.2
! assign (resid 62 and name HN )(resid 58 and name OD1 ) 2.4 0.9 0.4
!
! assign (resid 62 and name N )(resid 60 and name OD2 ) 3.3 0.9 0.2
! assign (resid 62 and name HN )(resid 60 and name OD2 ) 2.4 0.9 0.4
!
! G63 HN FAST -- in EF-hand :
! in EF-hands G63:HN to Asp-58 O side chain + H2O
! assign (resid 63 and name N )(resid 58 and name OD2 ) 3.3 0.9 0.2
! assign (resid 63 and name HN )(resid 58 and name OD2 ) 2.4 0.9 0.4
!
! M64 HN SLOW
!
! assign (resid 64 and name N )(resid 62 and name OD2 ) 3.3 0.9 0.2
! assign (resid 64 and name HN )(resid 62 and name OD2 ) 2.4 0.9 0.4
!
! L65 HN SLOW
;
160 1 195 15 parsed_1ff1 1
26
;
!
! D66 HN SLOW
!
assign (resid 66 and name N )(resid 69 and name OE2 ) 3.3 0.9 0.2
assign (resid 66 and name HN )(resid 69 and name OE2 ) 2.4 0.9 0.4
!
! R67 HN VERY FAST
! bonds to conserved H2O
! D68 HN VERY FAST
! no bonds
!
! E69 HN SLOW
! to side chain of D66
! assign (resid 69 and name N )(resid 66 and name OD1 ) 3.3 0.9 0.2
! assign (resid 69 and name HN )(resid 66 and name OD1 ) 2.4 0.9 0.4
!
! helix D
!
! F70 HN SLOW
;
198 1 216 15 parsed_1ff1 1
27
;
!
! A71 HN SLOW
;
219 1 220 16 parsed_1ff1 1
28
;
!
! V72 HN SLOW
;
223 1 224 16 parsed_1ff1 1
29
;
!
! A73 HN SLOW
;
227 1 228 15 parsed_1ff1 1
30
;
!
! M74 HN SLOW
;
231 1 232 15 parsed_1ff1 1
31
;
!
! F75 HN SLOW
;
235 1 236 16 parsed_1ff1 1
32
;
!
! L76 HN SLOW
;
239 1 240 15 parsed_1ff1 1
33
;
!
! V77 HN SLOW
;
243 1 244 15 parsed_1ff1 1
34
;
!
! Y78 HN SLOW
;
247 1 248 15 parsed_1ff1 1
35
;
!
! C79 HN SLOW
;
251 1 252 15 parsed_1ff1 1
36
;
!
! * A80 HN -- removed when 7/45 violated
! assign (resid 80 and name N )(resid 76 and name O ) 3.3 0.9 0.2
! assign (resid 80 and name HN )(resid 76 and name O ) 2.4 0.9 0.2
!
! * L81 HN -- removed when 7/25 violated
! assign (resid 81 and name N )(resid 77 and name O ) 3.3 0.9 0.2
! assign (resid 81 and name HN )(resid 77 and name O ) 2.4 0.9 0.2
!
! * E82 HN
;
255 1 264 15 parsed_1ff1 1
37
;
!
! * K83:HN or E84:HN to C79:O
!
!
!
! END
;
267 1 272 7 parsed_1ff1 1
stop_
save_
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