Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
627905 | 5mf8 RC | 34066 | cing | 2-parsed | STAR | entry | full | 101 |
data_5mf8_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5mf8
_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_5mf8 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5mf8
_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 5mf8 "Master copy" parsed_5mf8
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5mf8
_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 5mf8.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5mf8 1
1 5mf8.mr . . DYANA/DIANA 2 distance NOE simple 85 parsed_5mf8 1
1 5mf8.mr . . DYANA/DIANA 3 "dihedral angle" "Not applicable" "Not applicable" 16 parsed_5mf8 1
1 5mf8.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5mf8 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_5mf8
_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 ANTIBIOTIC 17-NOV-16 5MF8
*TITLE NMR SOLUTION STRUCTURE OF HARZIANIN HK-VI IN TRIFLUOROETHANOL
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: HARZIANIN HK-VI;
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 ORGANISM_SCIENTIFIC: TRICHODERMA PSEUDOKONINGII;
*SOURCE 4 ORGANISM_TAXID: 317029
*KEYWDS PEPTAIBOL, MEMBRANE ACTIVITY, BETA-BEND RIBBON SPIRAL,
*KEYWDS 2 AMINOISOBUTYRIC ACID (AIB), STRUCTURE FROM CYANA 2.1, ANTIBIOTIC,
*KEYWDS 3 FUNGAL PROTEIN
*EXPDTA SOLUTION NMR
*NUMMDL 20
*AUTHOR S.KARA,H.ZAMORA-CARRERAS,S.AFONIN,S.L.GRAGE,A.S.ULRICH,M.A.JIMENEZ
*REVDAT 1 13-JUN-18 5MF8 0
;
save_
save_DYANA/DIANA_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5mf8
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 2
_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_5mf8 1
2 1 . . . parsed_5mf8 1
3 1 . . . parsed_5mf8 1
4 1 . . . parsed_5mf8 1
5 1 . . . parsed_5mf8 1
6 1 . . . parsed_5mf8 1
7 1 . . . parsed_5mf8 1
8 1 . . . parsed_5mf8 1
9 1 . . . parsed_5mf8 1
10 1 . . . parsed_5mf8 1
11 1 . . . parsed_5mf8 1
12 1 . . . parsed_5mf8 1
13 1 . . . parsed_5mf8 1
14 1 . . . parsed_5mf8 1
15 1 . . . parsed_5mf8 1
16 1 . . . parsed_5mf8 1
17 1 . . . parsed_5mf8 1
18 1 . . . parsed_5mf8 1
19 1 . . . parsed_5mf8 1
20 1 . . . parsed_5mf8 1
21 1 . . . parsed_5mf8 1
22 1 . . . parsed_5mf8 1
23 1 . . . parsed_5mf8 1
24 1 . . . parsed_5mf8 1
25 1 . . . parsed_5mf8 1
26 1 . . . parsed_5mf8 1
27 1 . . . parsed_5mf8 1
28 1 . . . parsed_5mf8 1
29 1 . . . parsed_5mf8 1
30 1 . . . parsed_5mf8 1
31 1 . . . parsed_5mf8 1
32 1 . . . parsed_5mf8 1
33 1 . . . parsed_5mf8 1
34 1 . . . parsed_5mf8 1
35 1 . . . parsed_5mf8 1
36 1 . . . parsed_5mf8 1
37 1 . . . parsed_5mf8 1
38 1 . . . parsed_5mf8 1
39 1 . . . parsed_5mf8 1
40 1 . . . parsed_5mf8 1
41 1 . . . parsed_5mf8 1
42 1 . . . parsed_5mf8 1
43 1 . . . parsed_5mf8 1
44 1 . . . parsed_5mf8 1
45 1 . . . parsed_5mf8 1
46 1 . . . parsed_5mf8 1
47 1 . . . parsed_5mf8 1
48 1 . . . parsed_5mf8 1
49 1 . . . parsed_5mf8 1
50 1 . . . parsed_5mf8 1
51 1 . . . parsed_5mf8 1
52 1 . . . parsed_5mf8 1
53 1 . . . parsed_5mf8 1
54 1 . . . parsed_5mf8 1
55 1 . . . parsed_5mf8 1
56 1 . . . parsed_5mf8 1
57 1 . . . parsed_5mf8 1
58 1 . . . parsed_5mf8 1
59 1 . . . parsed_5mf8 1
60 1 . . . parsed_5mf8 1
61 1 . . . parsed_5mf8 1
62 1 . . . parsed_5mf8 1
63 1 . . . parsed_5mf8 1
64 1 . . . parsed_5mf8 1
65 1 . . . parsed_5mf8 1
66 1 . . . parsed_5mf8 1
67 1 . . . parsed_5mf8 1
68 1 . . . parsed_5mf8 1
69 1 . . . parsed_5mf8 1
70 1 . . . parsed_5mf8 1
71 1 . . . parsed_5mf8 1
72 1 . . . parsed_5mf8 1
73 1 . . . parsed_5mf8 1
74 1 . . . parsed_5mf8 1
75 1 . . . parsed_5mf8 1
76 1 . . . parsed_5mf8 1
77 1 . . . parsed_5mf8 1
78 1 . . . parsed_5mf8 1
79 1 . . . parsed_5mf8 1
80 1 . . . parsed_5mf8 1
81 1 . . . parsed_5mf8 1
82 1 . . . parsed_5mf8 1
83 1 . . . parsed_5mf8 1
84 1 . . . parsed_5mf8 1
85 1 . . . parsed_5mf8 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 . . . . . . . . . 3 ASN HN parsed_5mf8 1
1 1 2 . . . . . . . . . 3 ASN HB3 parsed_5mf8 1
2 1 1 . . . . . . . . . 3 ASN HN parsed_5mf8 1
2 1 2 . . . . . . . . . 3 ASN HB2 parsed_5mf8 1
3 1 1 . . . . . . . . . 12 DCL HN parsed_5mf8 1
3 1 2 . . . . . . . . . 12 DCL HB13 parsed_5mf8 1
4 1 1 . . . . . . . . . 12 DCL HN parsed_5mf8 1
4 1 2 . . . . . . . . . 12 DCL HB12 parsed_5mf8 1
5 1 1 . . . . . . . . . 12 DCL HN parsed_5mf8 1
5 1 2 . . . . . . . . . 12 DCL HB3 parsed_5mf8 1
6 1 1 . . . . . . . . . 12 DCL HN parsed_5mf8 1
6 1 2 . . . . . . . . . 12 DCL HB2 parsed_5mf8 1
7 1 1 . . . . . . . . . 3 ASN HB3 parsed_5mf8 1
7 1 2 . . . . . . . . . 4 ILE HN parsed_5mf8 1
8 1 1 . . . . . . . . . 3 ASN HB2 parsed_5mf8 1
8 1 2 . . . . . . . . . 4 ILE HN parsed_5mf8 1
9 1 1 . . . . . . . . . 4 ILE HN parsed_5mf8 1
9 1 2 . . . . . . . . . 4 ILE HB parsed_5mf8 1
10 1 1 . . . . . . . . . 8 LEU HN parsed_5mf8 1
10 1 2 . . . . . . . . . 8 LEU HB3 parsed_5mf8 1
11 1 1 . . . . . . . . . 8 LEU HN parsed_5mf8 1
11 1 2 . . . . . . . . . 8 LEU HB2 parsed_5mf8 1
12 1 1 . . . . . . . . . 8 LEU HA parsed_5mf8 1
12 1 2 . . . . . . . . . 8 LEU HB3 parsed_5mf8 1
13 1 1 . . . . . . . . . 8 LEU HA parsed_5mf8 1
13 1 2 . . . . . . . . . 8 LEU HB2 parsed_5mf8 1
14 1 1 . . . . . . . . . 9 LEU HA parsed_5mf8 1
14 1 2 . . . . . . . . . 9 LEU HB3 parsed_5mf8 1
15 1 1 . . . . . . . . . 9 LEU HA parsed_5mf8 1
15 1 2 . . . . . . . . . 9 LEU HB2 parsed_5mf8 1
16 1 1 . . . . . . . . . 4 ILE HN parsed_5mf8 1
16 1 2 . . . . . . . . . 6 AIB HN parsed_5mf8 1
17 1 1 . . . . . . . . . 5 ILE HN parsed_5mf8 1
17 1 2 . . . . . . . . . 6 AIB HN parsed_5mf8 1
18 1 1 . . . . . . . . . 5 ILE HB parsed_5mf8 1
18 1 2 . . . . . . . . . 6 AIB HN parsed_5mf8 1
19 1 1 . . . . . . . . . 8 LEU HN parsed_5mf8 1
19 1 2 . . . . . . . . . 9 LEU HN parsed_5mf8 1
20 1 1 . . . . . . . . . 9 LEU HA parsed_5mf8 1
20 1 2 . . . . . . . . . 12 DCL HN parsed_5mf8 1
21 1 1 . . . . . . . . . 4 ILE HB parsed_5mf8 1
21 1 2 . . . . . . . . . 5 ILE HN parsed_5mf8 1
22 1 1 . . . . . . . . . 5 ILE HA parsed_5mf8 1
22 1 2 . . . . . . . . . 9 LEU HN parsed_5mf8 1
23 1 1 . . . . . . . . . 4 ILE HN parsed_5mf8 1
23 1 2 . . . . . . . . . 5 ILE HN parsed_5mf8 1
24 1 1 . . . . . . . . . 2 AIB HN parsed_5mf8 1
24 1 2 . . . . . . . . . 3 ASN HN parsed_5mf8 1
25 1 1 . . . . . . . . . 9 LEU HN parsed_5mf8 1
25 1 2 . . . . . . . . . 10 AIB HN parsed_5mf8 1
26 1 1 . . . . . . . . . 5 ILE HN parsed_5mf8 1
26 1 2 . . . . . . . . . 5 ILE HB parsed_5mf8 1
27 1 1 . . . . . . . . . 4 ILE HN parsed_5mf8 1
27 1 2 . . . . . . . . . 4 ILE HG13 parsed_5mf8 1
28 1 1 . . . . . . . . . 4 ILE HN parsed_5mf8 1
28 1 2 . . . . . . . . . 4 ILE HG12 parsed_5mf8 1
29 1 1 . . . . . . . . . 8 LEU HN parsed_5mf8 1
29 1 2 . . . . . . . . . 8 LEU HG parsed_5mf8 1
30 1 1 . . . . . . . . . 8 LEU HA parsed_5mf8 1
30 1 2 . . . . . . . . . 8 LEU HG parsed_5mf8 1
31 1 1 . . . . . . . . . 6 AIB HN parsed_5mf8 1
31 1 2 . . . . . . . . . 7 PRO HD3 parsed_5mf8 1
32 1 1 . . . . . . . . . 6 AIB HN parsed_5mf8 1
32 1 2 . . . . . . . . . 7 PRO HD2 parsed_5mf8 1
33 1 1 . . . . . . . . . 10 AIB HN parsed_5mf8 1
33 1 2 . . . . . . . . . 11 PRO HD2 parsed_5mf8 1
34 1 1 . . . . . . . . . 10 AIB HN parsed_5mf8 1
34 1 2 . . . . . . . . . 11 PRO HD3 parsed_5mf8 1
35 1 1 . . . . . . . . . 1 ACE Q1 parsed_5mf8 1
35 1 2 . . . . . . . . . 3 ASN HN parsed_5mf8 1
36 1 1 . . . . . . . . . 4 ILE HN parsed_5mf8 1
36 1 2 . . . . . . . . . 4 ILE QG2 parsed_5mf8 1
37 1 1 . . . . . . . . . 4 ILE HA parsed_5mf8 1
37 1 2 . . . . . . . . . 4 ILE QD1 parsed_5mf8 1
38 1 1 . . . . . . . . . 5 ILE HN parsed_5mf8 1
38 1 2 . . . . . . . . . 5 ILE QG2 parsed_5mf8 1
39 1 1 . . . . . . . . . 5 ILE HA parsed_5mf8 1
39 1 2 . . . . . . . . . 5 ILE QD1 parsed_5mf8 1
40 1 1 . . . . . . . . . 8 LEU HN parsed_5mf8 1
40 1 2 . . . . . . . . . 8 LEU QD2 parsed_5mf8 1
41 1 1 . . . . . . . . . 8 LEU HN parsed_5mf8 1
41 1 2 . . . . . . . . . 8 LEU QD1 parsed_5mf8 1
42 1 1 . . . . . . . . . 9 LEU HA parsed_5mf8 1
42 1 2 . . . . . . . . . 9 LEU QD2 parsed_5mf8 1
43 1 1 . . . . . . . . . 9 LEU HA parsed_5mf8 1
43 1 2 . . . . . . . . . 9 LEU QD1 parsed_5mf8 1
44 1 1 . . . . . . . . . 5 ILE QG2 parsed_5mf8 1
44 1 2 . . . . . . . . . 6 AIB HN parsed_5mf8 1
45 1 1 . . . . . . . . . 2 AIB QB2 parsed_5mf8 1
45 1 2 . . . . . . . . . 3 ASN HN parsed_5mf8 1
46 1 1 . . . . . . . . . 1 ACE Q1 parsed_5mf8 1
46 1 2 . . . . . . . . . 4 ILE HN parsed_5mf8 1
47 1 1 . . . . . . . . . 2 AIB QB2 parsed_5mf8 1
47 1 2 . . . . . . . . . 4 ILE HN parsed_5mf8 1
48 1 1 . . . . . . . . . 10 AIB QB1 parsed_5mf8 1
48 1 2 . . . . . . . . . 12 DCL HN parsed_5mf8 1
49 1 1 . . . . . . . . . 6 AIB QB2 parsed_5mf8 1
49 1 2 . . . . . . . . . 10 AIB HN parsed_5mf8 1
50 1 1 . . . . . . . . . 5 ILE HN parsed_5mf8 1
50 1 2 . . . . . . . . . 6 AIB QB2 parsed_5mf8 1
51 1 1 . . . . . . . . . 2 AIB QB2 parsed_5mf8 1
51 1 2 . . . . . . . . . 5 ILE HN parsed_5mf8 1
52 1 1 . . . . . . . . . 6 AIB QB1 parsed_5mf8 1
52 1 2 . . . . . . . . . 7 PRO HA parsed_5mf8 1
53 1 1 . . . . . . . . . 6 AIB QB2 parsed_5mf8 1
53 1 2 . . . . . . . . . 9 LEU HN parsed_5mf8 1
54 1 1 . . . . . . . . . 2 AIB QB1 parsed_5mf8 1
54 1 2 . . . . . . . . . 3 ASN HN parsed_5mf8 1
55 1 1 . . . . . . . . . 3 ASN HN parsed_5mf8 1
55 1 2 . . . . . . . . . 3 ASN QB parsed_5mf8 1
56 1 1 . . . . . . . . . 3 ASN QB parsed_5mf8 1
56 1 2 . . . . . . . . . 3 ASN QD2 parsed_5mf8 1
57 1 1 . . . . . . . . . 3 ASN QB parsed_5mf8 1
57 1 2 . . . . . . . . . 4 ILE HN parsed_5mf8 1
58 1 1 . . . . . . . . . 4 ILE HA parsed_5mf8 1
58 1 2 . . . . . . . . . 4 ILE QG1 parsed_5mf8 1
59 1 1 . . . . . . . . . 5 ILE HN parsed_5mf8 1
59 1 2 . . . . . . . . . 5 ILE QG1 parsed_5mf8 1
60 1 1 . . . . . . . . . 5 ILE HN parsed_5mf8 1
60 1 2 . . . . . . . . . 7 PRO QD parsed_5mf8 1
61 1 1 . . . . . . . . . 5 ILE HA parsed_5mf8 1
61 1 2 . . . . . . . . . 7 PRO QD parsed_5mf8 1
62 1 1 . . . . . . . . . 5 ILE HB parsed_5mf8 1
62 1 2 . . . . . . . . . 5 ILE QG1 parsed_5mf8 1
63 1 1 . . . . . . . . . 5 ILE QG1 parsed_5mf8 1
63 1 2 . . . . . . . . . 6 AIB HN parsed_5mf8 1
64 1 1 . . . . . . . . . 6 AIB HN parsed_5mf8 1
64 1 2 . . . . . . . . . 7 PRO QD parsed_5mf8 1
65 1 1 . . . . . . . . . 7 PRO QD parsed_5mf8 1
65 1 2 . . . . . . . . . 8 LEU HN parsed_5mf8 1
66 1 1 . . . . . . . . . 8 LEU HN parsed_5mf8 1
66 1 2 . . . . . . . . . 8 LEU QB parsed_5mf8 1
67 1 1 . . . . . . . . . 8 LEU HN parsed_5mf8 1
67 1 2 . . . . . . . . . 8 LEU QQD parsed_5mf8 1
68 1 1 . . . . . . . . . 8 LEU HA parsed_5mf8 1
68 1 2 . . . . . . . . . 8 LEU QB parsed_5mf8 1
69 1 1 . . . . . . . . . 8 LEU HA parsed_5mf8 1
69 1 2 . . . . . . . . . 8 LEU QQD parsed_5mf8 1
70 1 1 . . . . . . . . . 8 LEU QB parsed_5mf8 1
70 1 2 . . . . . . . . . 9 LEU HN parsed_5mf8 1
71 1 1 . . . . . . . . . 9 LEU HN parsed_5mf8 1
71 1 2 . . . . . . . . . 9 LEU QB parsed_5mf8 1
72 1 1 . . . . . . . . . 9 LEU HN parsed_5mf8 1
72 1 2 . . . . . . . . . 9 LEU QQD parsed_5mf8 1
73 1 1 . . . . . . . . . 9 LEU HA parsed_5mf8 1
73 1 2 . . . . . . . . . 9 LEU QB parsed_5mf8 1
74 1 1 . . . . . . . . . 9 LEU HA parsed_5mf8 1
74 1 2 . . . . . . . . . 9 LEU QQD parsed_5mf8 1
75 1 1 . . . . . . . . . 9 LEU HA parsed_5mf8 1
75 1 2 . . . . . . . . . 11 PRO QD parsed_5mf8 1
76 1 1 . . . . . . . . . 9 LEU HA parsed_5mf8 1
76 1 2 . . . . . . . . . 12 DCL QB parsed_5mf8 1
77 1 1 . . . . . . . . . 9 LEU QB parsed_5mf8 1
77 1 2 . . . . . . . . . 10 AIB HN parsed_5mf8 1
78 1 1 . . . . . . . . . 10 AIB HN parsed_5mf8 1
78 1 2 . . . . . . . . . 11 PRO QD parsed_5mf8 1
79 1 1 . . . . . . . . . 10 AIB QB2 parsed_5mf8 1
79 1 2 . . . . . . . . . 11 PRO QD parsed_5mf8 1
80 1 1 . . . . . . . . . 11 PRO QB parsed_5mf8 1
80 1 2 . . . . . . . . . 12 DCL HN parsed_5mf8 1
81 1 1 . . . . . . . . . 11 PRO QG parsed_5mf8 1
81 1 2 . . . . . . . . . 12 DCL HN parsed_5mf8 1
82 1 1 . . . . . . . . . 11 PRO QD parsed_5mf8 1
82 1 2 . . . . . . . . . 12 DCL HN parsed_5mf8 1
83 1 1 . . . . . . . . . 12 DCL HN parsed_5mf8 1
83 1 2 . . . . . . . . . 12 DCL QB parsed_5mf8 1
84 1 1 . . . . . . . . . 12 DCL HN parsed_5mf8 1
84 1 2 . . . . . . . . . 12 DCL QB1 parsed_5mf8 1
85 1 1 . . . . . . . . . 12 DCL QB parsed_5mf8 1
85 1 2 . . . . . . . . . 12 DCL QB1 parsed_5mf8 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 . . . . . . . 3.67 parsed_5mf8 1
2 1 . . . . . . . 3.67 parsed_5mf8 1
3 1 . . . . . . . 4.11 parsed_5mf8 1
4 1 . . . . . . . 4.11 parsed_5mf8 1
5 1 . . . . . . . 4.07 parsed_5mf8 1
6 1 . . . . . . . 4.07 parsed_5mf8 1
7 1 . . . . . . . 3.95 parsed_5mf8 1
8 1 . . . . . . . 3.95 parsed_5mf8 1
9 1 . . . . . . . 3.05 parsed_5mf8 1
10 1 . . . . . . . 3.61 parsed_5mf8 1
11 1 . . . . . . . 3.61 parsed_5mf8 1
12 1 . . . . . . . 2.96 parsed_5mf8 1
13 1 . . . . . . . 2.96 parsed_5mf8 1
14 1 . . . . . . . 2.96 parsed_5mf8 1
15 1 . . . . . . . 2.96 parsed_5mf8 1
16 1 . . . . . . . 4.14 parsed_5mf8 1
17 1 . . . . . . . 2.80 parsed_5mf8 1
18 1 . . . . . . . 3.52 parsed_5mf8 1
19 1 . . . . . . . 2.83 parsed_5mf8 1
20 1 . . . . . . . 3.95 parsed_5mf8 1
21 1 . . . . . . . 3.27 parsed_5mf8 1
22 1 . . . . . . . 4.07 parsed_5mf8 1
23 1 . . . . . . . 2.77 parsed_5mf8 1
24 1 . . . . . . . 3.52 parsed_5mf8 1
25 1 . . . . . . . 2.80 parsed_5mf8 1
26 1 . . . . . . . 3.14 parsed_5mf8 1
27 1 . . . . . . . 3.83 parsed_5mf8 1
28 1 . . . . . . . 3.83 parsed_5mf8 1
29 1 . . . . . . . 3.33 parsed_5mf8 1
30 1 . . . . . . . 3.21 parsed_5mf8 1
31 1 . . . . . . . 4.51 parsed_5mf8 1
32 1 . . . . . . . 4.51 parsed_5mf8 1
33 1 . . . . . . . 4.26 parsed_5mf8 1
34 1 . . . . . . . 4.26 parsed_5mf8 1
35 1 . . . . . . . 6.53 parsed_5mf8 1
36 1 . . . . . . . 5.22 parsed_5mf8 1
37 1 . . . . . . . 4.88 parsed_5mf8 1
38 1 . . . . . . . 5.22 parsed_5mf8 1
39 1 . . . . . . . 5.56 parsed_5mf8 1
40 1 . . . . . . . 6.52 parsed_5mf8 1
41 1 . . . . . . . 6.52 parsed_5mf8 1
42 1 . . . . . . . 4.94 parsed_5mf8 1
43 1 . . . . . . . 4.94 parsed_5mf8 1
44 1 . . . . . . . 6.24 parsed_5mf8 1
45 1 . . . . . . . 5.37 parsed_5mf8 1
46 1 . . . . . . . 6.53 parsed_5mf8 1
47 1 . . . . . . . 6.55 parsed_5mf8 1
48 1 . . . . . . . 6.30 parsed_5mf8 1
49 1 . . . . . . . 5.71 parsed_5mf8 1
50 1 . . . . . . . 5.40 parsed_5mf8 1
51 1 . . . . . . . 4.41 parsed_5mf8 1
52 1 . . . . . . . 4.59 parsed_5mf8 1
53 1 . . . . . . . 4.72 parsed_5mf8 1
54 1 . . . . . . . 5.56 parsed_5mf8 1
55 1 . . . . . . . 3.20 parsed_5mf8 1
56 1 . . . . . . . 3.16 parsed_5mf8 1
57 1 . . . . . . . 3.46 parsed_5mf8 1
58 1 . . . . . . . 2.38 parsed_5mf8 1
59 1 . . . . . . . 3.60 parsed_5mf8 1
60 1 . . . . . . . 4.61 parsed_5mf8 1
61 1 . . . . . . . 4.61 parsed_5mf8 1
62 1 . . . . . . . 2.31 parsed_5mf8 1
63 1 . . . . . . . 4.60 parsed_5mf8 1
64 1 . . . . . . . 3.75 parsed_5mf8 1
65 1 . . . . . . . 3.76 parsed_5mf8 1
66 1 . . . . . . . 2.85 parsed_5mf8 1
67 1 . . . . . . . 5.72 parsed_5mf8 1
68 1 . . . . . . . 2.30 parsed_5mf8 1
69 1 . . . . . . . 4.35 parsed_5mf8 1
70 1 . . . . . . . 3.38 parsed_5mf8 1
71 1 . . . . . . . 2.90 parsed_5mf8 1
72 1 . . . . . . . 5.47 parsed_5mf8 1
73 1 . . . . . . . 2.30 parsed_5mf8 1
74 1 . . . . . . . 4.26 parsed_5mf8 1
75 1 . . . . . . . 4.33 parsed_5mf8 1
76 1 . . . . . . . 4.07 parsed_5mf8 1
77 1 . . . . . . . 3.85 parsed_5mf8 1
78 1 . . . . . . . 3.54 parsed_5mf8 1
79 1 . . . . . . . 4.01 parsed_5mf8 1
80 1 . . . . . . . 3.67 parsed_5mf8 1
81 1 . . . . . . . 4.14 parsed_5mf8 1
82 1 . . . . . . . 4.10 parsed_5mf8 1
83 1 . . . . . . . 3.17 parsed_5mf8 1
84 1 . . . . . . . 3.48 parsed_5mf8 1
85 1 . . . . . . . 3.12 parsed_5mf8 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 "Restraints file 1: 1_HarzTFE25H_mod.upl" 1 1 1 41 parsed_5mf8 1
2 "peak 7" 2 49 2 59 parsed_5mf8 1
3 "peak 10" 3 49 3 59 parsed_5mf8 1
4 "peak 19" 4 49 4 59 parsed_5mf8 1
5 "peak 20" 5 49 5 59 parsed_5mf8 1
6 "peak 21" 6 49 6 59 parsed_5mf8 1
7 "peak 22" 7 49 7 59 parsed_5mf8 1
8 "peak 37" 8 49 8 59 parsed_5mf8 1
9 "peak 38" 9 49 9 59 parsed_5mf8 1
10 "peak 39" 10 49 10 59 parsed_5mf8 1
11 "peak 75" 11 49 11 59 parsed_5mf8 1
12 "peak 77" 12 49 12 59 parsed_5mf8 1
13 "peak 89" 13 49 13 59 parsed_5mf8 1
14 "peak 81" 14 49 14 59 parsed_5mf8 1
15 "peak 98" 15 49 15 59 parsed_5mf8 1
16 "peak 105" 16 49 16 59 parsed_5mf8 1
17 "peak 205" 17 49 17 59 parsed_5mf8 1
18 "peak 204" 18 49 18 59 parsed_5mf8 1
19 "peak 178" 19 49 19 59 parsed_5mf8 1
20 "peak 207" 20 49 20 59 parsed_5mf8 1
21 "peak 188" 21 49 21 59 parsed_5mf8 1
22 "peak 200" 22 49 22 59 parsed_5mf8 1
23 "peak 203" 23 49 23 59 parsed_5mf8 1
24 "peak 206" 24 49 24 59 parsed_5mf8 1
25 "peak 208" 25 49 25 59 parsed_5mf8 1
26 "peak 209" 26 49 26 59 parsed_5mf8 1
27 "peak 261" 27 49 27 59 parsed_5mf8 1
28 "peak 40" 28 49 28 59 parsed_5mf8 1
29 "peak 41" 29 49 29 59 parsed_5mf8 1
30 "peak 76" 30 49 30 59 parsed_5mf8 1
31 "peak 90" 31 49 31 59 parsed_5mf8 1
32 "peak 176" 32 49 32 59 parsed_5mf8 1
33 "peak 177" 33 49 33 59 parsed_5mf8 1
34 "peak 194" 34 49 34 59 parsed_5mf8 1
35 "peak 195" 35 49 35 59 parsed_5mf8 1
36 "peak 34" 36 49 36 59 parsed_5mf8 1
37 "peak 42" 37 49 37 59 parsed_5mf8 1
38 "peak 47" 38 49 38 59 parsed_5mf8 1
39 "peak 59" 39 49 39 59 parsed_5mf8 1
40 "peak 61" 40 49 40 59 parsed_5mf8 1
41 "peak 78" 41 49 41 59 parsed_5mf8 1
42 "peak 79" 42 49 42 59 parsed_5mf8 1
43 "peak 100" 43 49 43 59 parsed_5mf8 1
44 "peak 104" 44 49 44 59 parsed_5mf8 1
45 "peak 181" 45 49 45 59 parsed_5mf8 1
46 "peak 182" 46 49 46 59 parsed_5mf8 1
47 "peak 185" 47 49 47 59 parsed_5mf8 1
48 "peak 186" 48 49 48 59 parsed_5mf8 1
49 "peak 191" 49 49 49 59 parsed_5mf8 1
50 "peak 193" 50 49 50 59 parsed_5mf8 1
51 "peak 201" 51 49 51 59 parsed_5mf8 1
52 "peak 202" 52 49 52 59 parsed_5mf8 1
53 "peak 211" 53 49 53 59 parsed_5mf8 1
54 "peak 263" 54 49 54 59 parsed_5mf8 1
55 "peak 277" 55 49 55 59 parsed_5mf8 1
56 "peak 7" 56 49 56 59 parsed_5mf8 1
57 "peak 14" 57 49 57 59 parsed_5mf8 1
58 "peak 37" 58 49 58 59 parsed_5mf8 1
59 "peak 44" 59 49 59 59 parsed_5mf8 1
60 "peak 58" 60 49 60 59 parsed_5mf8 1
61 "peak 199" 61 49 61 59 parsed_5mf8 1
62 "peak 112" 62 49 62 59 parsed_5mf8 1
63 "peak 66" 63 49 63 59 parsed_5mf8 1
64 "peak 179" 64 49 64 59 parsed_5mf8 1
65 "peak 176" 65 49 65 59 parsed_5mf8 1
66 "peak 107" 66 49 66 59 parsed_5mf8 1
67 "peak 75" 67 49 67 59 parsed_5mf8 1
68 "peak 78" 68 49 68 59 parsed_5mf8 1
69 "peak 89" 69 49 69 59 parsed_5mf8 1
70 "peak 80" 70 49 70 59 parsed_5mf8 1
71 "peak 95" 71 49 71 59 parsed_5mf8 1
72 "peak 96" 72 49 72 59 parsed_5mf8 1
73 "peak 94" 73 49 73 59 parsed_5mf8 1
74 "peak 98" 74 49 74 59 parsed_5mf8 1
75 "peak 104" 75 49 75 59 parsed_5mf8 1
76 "peak 210" 76 49 76 59 parsed_5mf8 1
77 "peak 279" 77 49 77 59 parsed_5mf8 1
78 "peak 192" 78 49 78 59 parsed_5mf8 1
79 "peak 195" 79 49 79 59 parsed_5mf8 1
80 "peak 213" 80 49 80 59 parsed_5mf8 1
81 "peak 189" 81 49 81 59 parsed_5mf8 1
82 "peak 190" 82 49 82 59 parsed_5mf8 1
83 "peak 141" 83 49 83 59 parsed_5mf8 1
84 "peak 21" 84 49 84 59 parsed_5mf8 1
85 "peak 20" 85 49 85 59 parsed_5mf8 1
86 "peak 31" 86 49 86 59 parsed_5mf8 1
stop_
save_
save_DYANA/DIANA_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_5mf8
_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 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 2 AIB . . . . . . . . . . . . . parsed_5mf8 1
2 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79.3 -39.3 . . 3 ASN . . . . . . . . . . . . . parsed_5mf8 1
3 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.9 -19.9 . . 3 ASN . . . . . . . . . . . . . parsed_5mf8 1
4 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -102.5 -45.8 . . 4 ILE . . . . . . . . . . . . . parsed_5mf8 1
5 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.1 -16.7 . . 4 ILE . . . . . . . . . . . . . parsed_5mf8 1
6 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -44.2 . . 5 ILE . . . . . . . . . . . . . parsed_5mf8 1
7 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -63.8 -23.8 . . 5 ILE . . . . . . . . . . . . . parsed_5mf8 1
8 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136.4 3.6 . . 6 AIB . . . . . . . . . . . . . parsed_5mf8 1
9 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.2 -13.4 . . 7 PRO . . . . . . . . . . . . . parsed_5mf8 1
10 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96.0 -40.6 . . 8 LEU . . . . . . . . . . . . . parsed_5mf8 1
11 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.4 -9.4 . . 8 LEU . . . . . . . . . . . . . parsed_5mf8 1
12 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.8 -70.8 . . 9 LEU . . . . . . . . . . . . . parsed_5mf8 1
13 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.6 19.9 . . 9 LEU . . . . . . . . . . . . . parsed_5mf8 1
14 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -152.9 -43.6 . . 10 AIB . . . . . . . . . . . . . parsed_5mf8 1
15 PSI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.2 2.3 . . 11 PRO . . . . . . . . . . . . . parsed_5mf8 1
16 PHI . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 12 DCL . . . . . . . . . . . . . parsed_5mf8 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 "Restraints file 2: 1_HarzTFE25H.aco" 1 1 1 37 parsed_5mf8 1
stop_
save_