NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | item_count |
|
|
36135 |
1n0a   |
cing | 2-parsed | STAR | entry | full | 106 |
data_1n0a_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1n0a
_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_1n0a 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1n0a
_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 1n0a "Master copy" parsed_1n0a
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1n0a
_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 1n0a.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1n0a 1
1 1n0a.mr . . DISCOVER 2 stereochemistry chirality "Not applicable" 0 parsed_1n0a 1
1 1n0a.mr . . DISCOVER 3 distance NOE simple 67 parsed_1n0a 1
1 1n0a.mr . . DISCOVER 4 "dihedral angle" "Not applicable" "Not applicable" 39 parsed_1n0a 1
1 1n0a.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1n0a 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1n0a
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
*HEADER DE NOVO PROTEIN 11-OCT-02 1N0A
*TITLE TURN STABILITY IN BETA-HAIRPIN PEPTIDES: 3:5 TYPE I G1
*TITLE 2 BULGE TURNS
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: BHPW_PDG, BETA-HAIRPIN PEPTIDE;
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED.
*KEYWDS BETA HAIRPIN, BETA-TURN, BETA-BULGE
*EXPDTA NMR, 21 STRUCTURES
*AUTHOR T.BLANDL, A.G.COCHRAN, N.J.SKELTON
*REVDAT 1 21-OCT-03 1N0A 0
;
save_
save_Discover_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1n0a
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 3
_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_1n0a 1
2 1 . . . parsed_1n0a 1
3 1 . . . parsed_1n0a 1
4 1 . . . parsed_1n0a 1
5 1 . . . parsed_1n0a 1
6 1 . . . parsed_1n0a 1
7 1 . . . parsed_1n0a 1
8 1 . . . parsed_1n0a 1
9 1 . . . parsed_1n0a 1
10 1 . . . parsed_1n0a 1
11 1 . . . parsed_1n0a 1
12 1 . . . parsed_1n0a 1
13 1 . . . parsed_1n0a 1
14 1 . . . parsed_1n0a 1
15 1 . . . parsed_1n0a 1
16 1 . . . parsed_1n0a 1
17 1 . . . parsed_1n0a 1
18 1 . . . parsed_1n0a 1
19 1 . . . parsed_1n0a 1
20 1 . . . parsed_1n0a 1
21 1 . . . parsed_1n0a 1
22 1 . . . parsed_1n0a 1
23 1 . . . parsed_1n0a 1
24 1 . . . parsed_1n0a 1
25 1 . . . parsed_1n0a 1
26 1 . . . parsed_1n0a 1
27 1 . . . parsed_1n0a 1
28 1 . . . parsed_1n0a 1
29 1 . . . parsed_1n0a 1
30 1 . . . parsed_1n0a 1
31 1 . . . parsed_1n0a 1
32 1 . . . parsed_1n0a 1
33 1 . . . parsed_1n0a 1
34 1 . . . parsed_1n0a 1
35 1 . . . parsed_1n0a 1
36 1 . . . parsed_1n0a 1
37 1 . . . parsed_1n0a 1
38 1 . . . parsed_1n0a 1
39 1 . . . parsed_1n0a 1
40 1 . . . parsed_1n0a 1
41 1 . . . parsed_1n0a 1
42 1 . . . parsed_1n0a 1
43 1 . . . parsed_1n0a 1
44 1 . . . parsed_1n0a 1
45 1 . . . parsed_1n0a 1
46 1 . . . parsed_1n0a 1
47 1 . . . parsed_1n0a 1
48 1 . . . parsed_1n0a 1
49 1 . . . parsed_1n0a 1
50 1 . . . parsed_1n0a 1
51 1 . . . parsed_1n0a 1
52 1 . . . parsed_1n0a 1
53 1 . . . parsed_1n0a 1
54 1 . . . parsed_1n0a 1
55 1 . . . parsed_1n0a 1
56 1 . . . parsed_1n0a 1
57 1 . . . parsed_1n0a 1
58 1 . . . parsed_1n0a 1
59 1 . . . parsed_1n0a 1
60 1 . . . parsed_1n0a 1
61 1 . . . parsed_1n0a 1
62 1 . . . parsed_1n0a 1
63 1 . . . parsed_1n0a 1
64 1 . . . parsed_1n0a 1
65 1 . . . parsed_1n0a 1
66 1 . . . parsed_1n0a 1
67 1 . . . parsed_1n0a 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 . . . . . . . . 1 1 CYS HA parsed_1n0a 1
1 1 2 . . . . . . . . 1 0 ACE H0* parsed_1n0a 1
2 1 1 . . . . . . . . 1 1 CYS HA parsed_1n0a 1
2 1 2 . . . . . . . . 1 11 CYS HA parsed_1n0a 1
3 1 1 . . . . . . . . 1 1 CYS HA parsed_1n0a 1
3 1 2 . . . . . . . . 1 2 THR HG2* parsed_1n0a 1
4 1 1 . . . . . . . . 1 1 CYS HBR parsed_1n0a 1
4 1 2 . . . . . . . . 1 9 LEU HD1* parsed_1n0a 1
5 1 1 . . . . . . . . 1 1 CYS HBR parsed_1n0a 1
5 1 2 . . . . . . . . 1 9 LEU HD2* parsed_1n0a 1
6 1 1 . . . . . . . . 1 1 CYS HBS parsed_1n0a 1
6 1 2 . . . . . . . . 1 9 LEU HD* parsed_1n0a 1
7 1 1 . . . . . . . . 1 1 CYS HN parsed_1n0a 1
7 1 2 . . . . . . . . 1 0 ACE H0* parsed_1n0a 1
8 1 1 . . . . . . . . 1 1 CYS HN parsed_1n0a 1
8 1 2 . . . . . . . . 1 1 CYS HBS parsed_1n0a 1
9 1 1 . . . . . . . . 1 2 THR HN parsed_1n0a 1
9 1 2 . . . . . . . . 1 1 CYS HA parsed_1n0a 1
10 1 1 . . . . . . . . 1 2 THR HN parsed_1n0a 1
10 1 2 . . . . . . . . 1 1 CYS HBR parsed_1n0a 1
11 1 1 . . . . . . . . 1 3 TRP HA parsed_1n0a 1
11 1 2 . . . . . . . . 1 4 GLU HB* parsed_1n0a 1
12 1 1 . . . . . . . . 1 3 TRP HA parsed_1n0a 1
12 1 2 . . . . . . . . 1 4 GLU HG* parsed_1n0a 1
13 1 1 . . . . . . . . 1 3 TRP HA parsed_1n0a 1
13 1 2 . . . . . . . . 1 9 LEU HD1* parsed_1n0a 1
14 1 1 . . . . . . . . 1 3 TRP HA parsed_1n0a 1
14 1 2 . . . . . . . . 1 9 LEU HD2* parsed_1n0a 1
15 1 1 . . . . . . . . 1 3 TRP HA parsed_1n0a 1
15 1 2 . . . . . . . . 1 9 LEU HG parsed_1n0a 1
16 1 1 . . . . . . . . 1 3 TRP HE1 parsed_1n0a 1
16 1 2 . . . . . . . . 1 9 LEU HD1* parsed_1n0a 1
17 1 1 . . . . . . . . 1 3 TRP HE1 parsed_1n0a 1
17 1 2 . . . . . . . . 1 9 LEU HD2* parsed_1n0a 1
18 1 1 . . . . . . . . 1 3 TRP HE3 parsed_1n0a 1
18 1 2 . . . . . . . . 1 7 GLY HAR parsed_1n0a 1
19 1 1 . . . . . . . . 1 3 TRP HE3 parsed_1n0a 1
19 1 2 . . . . . . . . 1 9 LEU HA parsed_1n0a 1
20 1 1 . . . . . . . . 1 3 TRP HE3 parsed_1n0a 1
20 1 2 . . . . . . . . 1 9 LEU HB* parsed_1n0a 1
21 1 1 . . . . . . . . 1 3 TRP HH2 parsed_1n0a 1
21 1 2 . . . . . . . . 1 9 LEU HA parsed_1n0a 1
22 1 1 . . . . . . . . 1 3 TRP HH2 parsed_1n0a 1
22 1 2 . . . . . . . . 1 9 LEU HB* parsed_1n0a 1
23 1 1 . . . . . . . . 1 3 TRP HH2 parsed_1n0a 1
23 1 2 . . . . . . . . 1 9 LEU HD1* parsed_1n0a 1
24 1 1 . . . . . . . . 1 3 TRP HH2 parsed_1n0a 1
24 1 2 . . . . . . . . 1 9 LEU HD2* parsed_1n0a 1
25 1 1 . . . . . . . . 1 3 TRP HN parsed_1n0a 1
25 1 2 . . . . . . . . 1 2 THR HA parsed_1n0a 1
26 1 1 . . . . . . . . 1 3 TRP HN parsed_1n0a 1
26 1 2 . . . . . . . . 1 2 THR HB parsed_1n0a 1
27 1 1 . . . . . . . . 1 3 TRP HN parsed_1n0a 1
27 1 2 . . . . . . . . 1 2 THR HG2* parsed_1n0a 1
28 1 1 . . . . . . . . 1 3 TRP HZ2 parsed_1n0a 1
28 1 2 . . . . . . . . 1 9 LEU HD1* parsed_1n0a 1
29 1 1 . . . . . . . . 1 3 TRP HZ2 parsed_1n0a 1
29 1 2 . . . . . . . . 1 9 LEU HD2* parsed_1n0a 1
30 1 1 . . . . . . . . 1 3 TRP HZ3 parsed_1n0a 1
30 1 2 . . . . . . . . 1 9 LEU HB* parsed_1n0a 1
31 1 1 . . . . . . . . 1 3 TRP HZ3 parsed_1n0a 1
31 1 2 . . . . . . . . 1 9 LEU HD1* parsed_1n0a 1
32 1 1 . . . . . . . . 1 3 TRP HZ3 parsed_1n0a 1
32 1 2 . . . . . . . . 1 9 LEU HD2* parsed_1n0a 1
33 1 1 . . . . . . . . 1 3 TRP HZ3 parsed_1n0a 1
33 1 2 . . . . . . . . 1 8 LYS HA parsed_1n0a 1
34 1 1 . . . . . . . . 1 4 GLU HN parsed_1n0a 1
34 1 2 . . . . . . . . 1 4 GLU HG1 parsed_1n0a 1
35 1 1 . . . . . . . . 1 4 GLU HN parsed_1n0a 1
35 1 2 . . . . . . . . 1 4 GLU HG2 parsed_1n0a 1
36 1 1 . . . . . . . . 1 4 GLU HN parsed_1n0a 1
36 1 2 . . . . . . . . 1 7 GLY HN parsed_1n0a 1
37 1 1 . . . . . . . . 1 4 GLU HN parsed_1n0a 1
37 1 2 . . . . . . . . 1 9 LEU HA parsed_1n0a 1
38 1 1 . . . . . . . . 1 4 GLU HN parsed_1n0a 1
38 1 2 . . . . . . . . 1 8 LYS HN parsed_1n0a 1
39 1 1 . . . . . . . . 1 4 GLU HN parsed_1n0a 1
39 1 2 . . . . . . . . 1 3 TRP HA parsed_1n0a 1
40 1 1 . . . . . . . . 1 4 GLU HN parsed_1n0a 1
40 1 2 . . . . . . . . 1 3 TRP HE3 parsed_1n0a 1
41 1 1 . . . . . . . . 1 6 ASP HN parsed_1n0a 1
41 1 2 . . . . . . . . 1 8 LYS HN parsed_1n0a 1
42 1 1 . . . . . . . . 1 6 ASP HN parsed_1n0a 1
42 1 2 . . . . . . . . 1 5 PRO HA parsed_1n0a 1
43 1 1 . . . . . . . . 1 7 GLY HN parsed_1n0a 1
43 1 2 . . . . . . . . 1 6 ASP HN parsed_1n0a 1
44 1 1 . . . . . . . . 1 7 GLY HN parsed_1n0a 1
44 1 2 . . . . . . . . 1 8 LYS HN parsed_1n0a 1
45 1 1 . . . . . . . . 1 7 GLY HN parsed_1n0a 1
45 1 2 . . . . . . . . 1 5 PRO HA parsed_1n0a 1
46 1 1 . . . . . . . . 1 8 LYS HN parsed_1n0a 1
46 1 2 . . . . . . . . 1 4 GLU HB* parsed_1n0a 1
47 1 1 . . . . . . . . 1 8 LYS HN parsed_1n0a 1
47 1 2 . . . . . . . . 1 8 LYS HG1 parsed_1n0a 1
48 1 1 . . . . . . . . 1 8 LYS HN parsed_1n0a 1
48 1 2 . . . . . . . . 1 8 LYS HG2 parsed_1n0a 1
49 1 1 . . . . . . . . 1 9 LEU HN parsed_1n0a 1
49 1 2 . . . . . . . . 1 9 LEU HG parsed_1n0a 1
50 1 1 . . . . . . . . 1 9 LEU HN parsed_1n0a 1
50 1 2 . . . . . . . . 1 8 LYS HA parsed_1n0a 1
51 1 1 . . . . . . . . 1 9 LEU HN parsed_1n0a 1
51 1 2 . . . . . . . . 1 3 TRP HE3 parsed_1n0a 1
52 1 1 . . . . . . . . 1 9 LEU HN parsed_1n0a 1
52 1 2 . . . . . . . . 1 3 TRP HH2 parsed_1n0a 1
53 1 1 . . . . . . . . 1 9 LEU HN parsed_1n0a 1
53 1 2 . . . . . . . . 1 3 TRP HZ3 parsed_1n0a 1
54 1 1 . . . . . . . . 1 11 CYS HN parsed_1n0a 1
54 1 2 . . . . . . . . 1 12 NH2 HN2 parsed_1n0a 1
55 1 1 . . . . . . . . 1 11 CYS HN parsed_1n0a 1
55 1 2 . . . . . . . . 1 10 THR HA parsed_1n0a 1
56 1 1 . . . . . . . . 1 11 CYS HN parsed_1n0a 1
56 1 2 . . . . . . . . 1 10 THR HB parsed_1n0a 1
57 1 1 . . . . . . . . 1 11 CYS HN parsed_1n0a 1
57 1 2 . . . . . . . . 1 10 THR HG2* parsed_1n0a 1
58 1 1 . . . . . . . . 1 12 NH2 HN1 parsed_1n0a 1
58 1 2 . . . . . . . . 1 11 CYS HA parsed_1n0a 1
59 1 1 . . . . . . . . 1 12 NH2 HN2 parsed_1n0a 1
59 1 2 . . . . . . . . 1 0 ACE H0* parsed_1n0a 1
60 1 1 . . . . . . . . 1 12 NH2 HN2 parsed_1n0a 1
60 1 2 . . . . . . . . 1 11 CYS HA parsed_1n0a 1
61 1 1 . . . . . . . . 1 12 NH2 HN2 parsed_1n0a 1
61 1 2 . . . . . . . . 1 11 CYS HBR parsed_1n0a 1
62 1 1 . . . . . . . . 1 12 NH2 HN2 parsed_1n0a 1
62 1 2 . . . . . . . . 1 11 CYS HBS parsed_1n0a 1
63 1 1 . . . . . . . . 1 6 ASP HN parsed_1n0a 1
63 1 2 . . . . . . . . 1 4 GLU HB* parsed_1n0a 1
64 1 1 . . . . . . . . 1 4 GLU HA parsed_1n0a 1
64 1 2 . . . . . . . . 1 5 PRO HD* parsed_1n0a 1
65 1 1 . . . . . . . . 1 5 PRO HD* parsed_1n0a 1
65 1 2 . . . . . . . . 1 4 GLU HB* parsed_1n0a 1
66 1 1 . . . . . . . . 1 8 LYS HE* parsed_1n0a 1
66 1 2 . . . . . . . . 1 8 LYS HB* parsed_1n0a 1
67 1 1 . . . . . . . . 1 6 ASP HN parsed_1n0a 1
67 1 2 . . . . . . . . 1 5 PRO HD* parsed_1n0a 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 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
2 1 . . . . . 3.000 -1.000 3.000 parsed_1n0a 1
3 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
4 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
5 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
6 1 . . . . . 5.400 -1.000 8.400 parsed_1n0a 1
7 1 . . . . . 3.000 -1.000 3.000 parsed_1n0a 1
8 1 . . . . . 3.400 -1.000 3.400 parsed_1n0a 1
9 1 . . . . . 3.000 -1.000 3.000 parsed_1n0a 1
10 1 . . . . . 4.200 -1.000 4.200 parsed_1n0a 1
11 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
12 1 . . . . . 4.200 -1.000 5.200 parsed_1n0a 1
13 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
14 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
15 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
16 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
17 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
18 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
19 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
20 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
21 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
22 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
23 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
24 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
25 1 . . . . . 3.000 -1.000 3.000 parsed_1n0a 1
26 1 . . . . . 3.400 -1.000 3.400 parsed_1n0a 1
27 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
28 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
29 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
30 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
31 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
32 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
33 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
34 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
35 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
36 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
37 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
38 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
39 1 . . . . . 3.000 -1.000 3.000 parsed_1n0a 1
40 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
41 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
42 1 . . . . . 3.400 -1.000 4.400 parsed_1n0a 1
43 1 . . . . . 3.400 -1.000 3.400 parsed_1n0a 1
44 1 . . . . . 4.200 -1.000 4.200 parsed_1n0a 1
45 1 . . . . . 4.200 -1.000 4.200 parsed_1n0a 1
46 1 . . . . . 4.200 -1.000 5.200 parsed_1n0a 1
47 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
48 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
49 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
50 1 . . . . . 3.400 -1.000 3.400 parsed_1n0a 1
51 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
52 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
53 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
54 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
55 1 . . . . . 3.000 -1.000 3.000 parsed_1n0a 1
56 1 . . . . . 3.400 -1.000 4.400 parsed_1n0a 1
57 1 . . . . . 5.400 -1.000 6.400 parsed_1n0a 1
58 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
59 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
60 1 . . . . . 3.400 -1.000 4.400 parsed_1n0a 1
61 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
62 1 . . . . . 5.400 -1.000 5.400 parsed_1n0a 1
63 1 . . . . . 4.200 -1.000 5.200 parsed_1n0a 1
64 1 . . . . . . -1.000 3.000 parsed_1n0a 1
65 1 . . . . . . -1.000 5.200 parsed_1n0a 1
66 1 . . . . . . -1.000 6.400 parsed_1n0a 1
67 1 . . . . . . -1.000 5.400 parsed_1n0a 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 NOE_distance 1 1 2 1 parsed_1n0a 1
2 "d150 29 S_Ax" 3 83 3 100 parsed_1n0a 1
3 "d150 19 S_AA" 4 83 4 100 parsed_1n0a 1
4 "d150 26 S_Am" 5 83 5 100 parsed_1n0a 1
5 "d150 70 S_R1" 6 83 6 100 parsed_1n0a 1
6 "d150 69 S_R2" 7 83 7 100 parsed_1n0a 1
7 "h150 91 S_S1" 8 83 8 100 parsed_1n0a 1
8 "h150 68 S_Ax" 9 83 9 100 parsed_1n0a 1
9 "h150 29 S_AS" 10 83 10 100 parsed_1n0a 1
10 "h150 143 S_AA" 11 83 11 100 parsed_1n0a 1
11 "h150 25 S_AR" 12 83 12 100 parsed_1n0a 1
12 "d150 30 S_A1" 13 83 13 100 parsed_1n0a 1
13 "d150 31 S_A1" 14 83 14 100 parsed_1n0a 1
14 "d150 24 S_A1" 15 83 15 100 parsed_1n0a 1
15 "d150 25 S_A2" 16 83 16 100 parsed_1n0a 1
16 "d150 28 S_AA" 17 83 17 100 parsed_1n0a 1
17 "h150 84 S_A1" 18 83 18 100 parsed_1n0a 1
18 "h150 85 S_A2" 19 83 19 100 parsed_1n0a 1
19 "d150 12 S_AR" 20 83 20 100 parsed_1n0a 1
20 "d150 13 S_AA" 21 83 21 100 parsed_1n0a 1
21 "h150 113 S_A1" 22 83 22 100 parsed_1n0a 1
22 "d150 14 S_AA" 23 83 23 100 parsed_1n0a 1
23 "d150 7 S_A1" 24 83 24 100 parsed_1n0a 1
24 "d150 3 S_A1" 25 83 25 100 parsed_1n0a 1
25 "d150 5 S_A2" 26 83 26 100 parsed_1n0a 1
26 "h150 142 S_AA" 27 83 27 100 parsed_1n0a 1
27 "h150 128 S_AA" 28 83 28 100 parsed_1n0a 1
28 "h150 80 S_Am" 29 83 29 100 parsed_1n0a 1
29 "d150 2 S_A1" 30 83 30 100 parsed_1n0a 1
30 "d150 4 S_A2" 31 83 31 100 parsed_1n0a 1
31 "d150 6 S_A1" 32 83 32 100 parsed_1n0a 1
32 "h150 117 S_A1" 33 83 33 100 parsed_1n0a 1
33 "h150 116 S_A2" 34 83 34 100 parsed_1n0a 1
34 "d150 15 S_AA" 35 83 35 100 parsed_1n0a 1
35 "h150 33 S_A1" 36 83 36 100 parsed_1n0a 1
36 "h150 34 S_A2" 37 83 37 100 parsed_1n0a 1
37 "h150 165 S_AA" 38 83 38 100 parsed_1n0a 1
38 "h150 150 S_AA" 39 83 39 100 parsed_1n0a 1
39 "h150 21 S_AA" 40 83 40 100 parsed_1n0a 1
40 "h150 145 S_AA" 41 83 41 100 parsed_1n0a 1
41 "h150 158 S_AA" 42 83 42 100 parsed_1n0a 1
42 "h150 163 S_AA" 43 83 43 100 parsed_1n0a 1
43 "h150 58 S_AA" 44 83 44 100 parsed_1n0a 1
44 "h150 20 S_AA" 45 83 45 100 parsed_1n0a 1
45 "h150 19 S_AA" 46 83 46 100 parsed_1n0a 1
46 "h150 129 S_AA" 47 83 47 100 parsed_1n0a 1
47 "h150 125 S_A1" 48 83 48 100 parsed_1n0a 1
48 "h150 52 S_A1" 49 83 49 100 parsed_1n0a 1
49 "h150 53 S_A2" 50 83 50 100 parsed_1n0a 1
50 "h150 48 S_AA" 51 83 51 100 parsed_1n0a 1
51 "h150 12 S_AA" 52 83 52 100 parsed_1n0a 1
52 "h150 161 S_AA" 53 83 53 100 parsed_1n0a 1
53 "h150 160 S_AA" 54 83 54 100 parsed_1n0a 1
54 "h150 159 S_AA" 55 83 55 100 parsed_1n0a 1
55 "h150 157 S_AA" 56 83 56 100 parsed_1n0a 1
56 "h150 146 S_AA" 57 83 57 100 parsed_1n0a 1
57 "h150 126 S_AA" 58 83 58 100 parsed_1n0a 1
58 "h150 79 S_Am" 59 83 59 100 parsed_1n0a 1
59 "h150 136 S_AA" 60 83 60 100 parsed_1n0a 1
60 "h150 156 S_Ax" 61 83 61 100 parsed_1n0a 1
61 "h150 137 S_AA" 62 83 62 100 parsed_1n0a 1
62 "h150 154 S_AR" 63 83 63 100 parsed_1n0a 1
63 "h150 155 S_AS" 64 83 64 100 parsed_1n0a 1
64
;
h150 63 S_A2
NOE_distance_overlapped
;
65 83 68 1 parsed_1n0a 1
65 "d150 38 S_AQ" 69 83 69 100 parsed_1n0a 1
66 "d150 59 S_Q2" 70 83 70 100 parsed_1n0a 1
67 "d150 65 S_1Q" 71 83 71 100 parsed_1n0a 1
stop_
save_
save_Discover_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1n0a
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . 1 0 ACE C 1 1 CYS N 1 1 CYS CA 1 1 CYS C parsed_1n0a 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . 1 1 CYS C 1 2 THR N 1 2 THR CA 1 2 THR C parsed_1n0a 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -32.0 . 1 2 THR C 1 3 TRP N 1 3 TRP CA 1 3 TRP C parsed_1n0a 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . 1 3 TRP C 1 4 GLU N 1 4 GLU CA 1 4 GLU C parsed_1n0a 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -119.0 -59.0 . 1 5 PRO C 1 6 ASP N 1 6 ASP CA 1 6 ASP C parsed_1n0a 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35.0 119.0 . 1 6 ASP C 1 7 GLY N 1 7 GLY CA 1 7 GLY C parsed_1n0a 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.0 -1.0 . 1 7 GLY C 1 8 LYS N 1 8 LYS CA 1 8 LYS C parsed_1n0a 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -127.0 -51.0 . 1 8 LYS C 1 9 LEU N 1 9 LEU CA 1 9 LEU C parsed_1n0a 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . 1 9 LEU C 1 10 THR N 1 10 THR CA 1 10 THR C parsed_1n0a 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . 1 10 THR C 1 11 CYS N 1 11 CYS CA 1 11 CYS C parsed_1n0a 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102.0 166.0 . 1 2 THR N 1 2 THR CA 1 2 THR C 1 3 TRP N parsed_1n0a 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103.0 163.0 . 1 3 TRP N 1 3 TRP CA 1 3 TRP C 1 4 GLU N parsed_1n0a 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 54.0 174.0 . 1 4 GLU N 1 4 GLU CA 1 4 GLU C 1 5 PRO N parsed_1n0a 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 34.0 . 1 6 ASP N 1 6 ASP CA 1 6 ASP C 1 7 GLY N parsed_1n0a 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -25.0 59.0 . 1 7 GLY N 1 7 GLY CA 1 7 GLY C 1 8 LYS N parsed_1n0a 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88.0 188.0 . 1 9 LEU N 1 9 LEU CA 1 9 LEU C 1 10 THR N parsed_1n0a 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.0 175.0 . 1 10 THR N 1 10 THR CA 1 10 THR C 1 11 CYS N parsed_1n0a 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . 1 1 CYS N 1 1 CYS CA 1 1 CYS CB 1 1 CYS SG parsed_1n0a 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 -150.0 . 1 2 THR N 1 2 THR CA 1 2 THR CB 1 2 THR OG1 parsed_1n0a 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . 1 6 ASP N 1 6 ASP CA 1 6 ASP CB 1 6 ASP CG parsed_1n0a 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 -30.0 . 1 11 CYS N 1 11 CYS CA 1 11 CYS CB 1 11 CYS SG parsed_1n0a 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 1 CYS CA 1 1 CYS C 1 2 THR N 1 2 THR CA parsed_1n0a 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 1 CYS O 1 1 CYS C 1 2 THR N 1 2 THR HN parsed_1n0a 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 2 THR CA 1 2 THR C 1 3 TRP N 1 3 TRP CA parsed_1n0a 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 2 THR O 1 2 THR C 1 3 TRP N 1 3 TRP HN parsed_1n0a 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 3 TRP CA 1 3 TRP C 1 4 GLU N 1 4 GLU CA parsed_1n0a 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 3 TRP O 1 3 TRP C 1 4 GLU N 1 4 GLU HN parsed_1n0a 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 4 GLU CA 1 4 GLU C 1 5 PRO N 1 5 PRO CA parsed_1n0a 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 5 PRO CA 1 5 PRO C 1 6 ASP N 1 6 ASP CA parsed_1n0a 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 5 PRO O 1 5 PRO C 1 6 ASP N 1 6 ASP HN parsed_1n0a 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 6 ASP CA 1 6 ASP C 1 7 GLY N 1 7 GLY CA parsed_1n0a 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 6 ASP O 1 6 ASP C 1 7 GLY N 1 7 GLY HN parsed_1n0a 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 7 GLY CA 1 7 GLY C 1 8 LYS N 1 8 LYS CA parsed_1n0a 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 7 GLY O 1 7 GLY C 1 8 LYS N 1 8 LYS HN parsed_1n0a 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 8 LYS CA 1 8 LYS C 1 9 LEU N 1 9 LEU CA parsed_1n0a 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 8 LYS O 1 8 LYS C 1 9 LEU N 1 9 LEU HN parsed_1n0a 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 9 LEU CA 1 9 LEU C 1 10 THR N 1 10 THR CA parsed_1n0a 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 9 LEU O 1 9 LEU C 1 10 THR N 1 10 THR HN parsed_1n0a 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 10 THR O 1 10 THR C 1 11 CYS N 1 11 CYS HN parsed_1n0a 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 NMR_dihedral 1 1 1 13 parsed_1n0a 1
stop_
save_
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