NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | item_count |
|
|
29518 |
1ay3   |
cing | 2-parsed | STAR | entry | full | 111 |
data_1ay3_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1ay3
_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_1ay3 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1ay3
_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 1ay3 "Master copy" parsed_1ay3
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1ay3
_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 1ay3.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ay3 1
1 1ay3.mr . . DISCOVER 2 distance NOE simple 100 parsed_1ay3 1
1 1ay3.mr . . DISCOVER 3 "dihedral angle" "Not applicable" "Not applicable" 11 parsed_1ay3 1
1 1ay3.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ay3 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_1ay3
_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 TOXIN 14-NOV-97 1AY3
*TITLE NODULARIN FROM NODULARIA SPUMIGENA
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: PEPTIDIC TOXIN NODULARIN;
*COMPND 3 CHAIN: A;
*COMPND 4 BIOLOGICAL_UNIT: MONOMER;
*COMPND 5 OTHER_DETAILS: TOXIN IS CYCLIC PEPTIDE WITH SEQUENCE 2AS-
*COMPND 6 ARG-MFD-GLU-MDH. ALL PEPTIDIC BONDS ARE NON-STANDARD
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: NODULARIA SPUMIGENA;
*SOURCE 3 ORGANISM_COMMON: CYANOBACTERIA;
*SOURCE 4 STRAIN: BY1
*KEYWDS HEPATOTOXIN, INHIBITOR OF SER/THR-SPECIFIC PROTEIN
*KEYWDS 2 PHOSPHATASES
*EXPDTA NMR, 27 STRUCTURES
*AUTHOR A.J.ANNILA
*REVDAT 1 16-AUG-99 1AY3 0
!BIOSYM restraint 1
!
;
save_
save_Discover_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1ay3
_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_1ay3 1
2 1 . . . parsed_1ay3 1
3 1 . . . parsed_1ay3 1
4 1 . . . parsed_1ay3 1
5 1 . . . parsed_1ay3 1
6 1 . . . parsed_1ay3 1
7 1 . . . parsed_1ay3 1
8 1 . . . parsed_1ay3 1
9 1 . . . parsed_1ay3 1
10 1 . . . parsed_1ay3 1
11 1 . . . parsed_1ay3 1
12 1 . . . parsed_1ay3 1
13 1 . . . parsed_1ay3 1
14 1 . . . parsed_1ay3 1
15 1 . . . parsed_1ay3 1
16 1 . . . parsed_1ay3 1
17 1 . . . parsed_1ay3 1
18 1 . . . parsed_1ay3 1
19 1 . . . parsed_1ay3 1
20 1 . . . parsed_1ay3 1
21 1 . . . parsed_1ay3 1
22 1 . . . parsed_1ay3 1
23 1 . . . parsed_1ay3 1
24 1 . . . parsed_1ay3 1
25 1 . . . parsed_1ay3 1
26 1 . . . parsed_1ay3 1
27 1 . . . parsed_1ay3 1
28 1 . . . parsed_1ay3 1
29 1 . . . parsed_1ay3 1
30 1 . . . parsed_1ay3 1
31 1 . . . parsed_1ay3 1
32 1 . . . parsed_1ay3 1
33 1 . . . parsed_1ay3 1
34 1 . . . parsed_1ay3 1
35 1 . . . parsed_1ay3 1
36 1 . . . parsed_1ay3 1
37 1 . . . parsed_1ay3 1
38 1 . . . parsed_1ay3 1
39 1 . . . parsed_1ay3 1
40 1 . . . parsed_1ay3 1
41 1 . . . parsed_1ay3 1
42 1 . . . parsed_1ay3 1
43 1 . . . parsed_1ay3 1
44 1 . . . parsed_1ay3 1
45 1 . . . parsed_1ay3 1
46 1 . . . parsed_1ay3 1
47 1 . . . parsed_1ay3 1
48 1 . . . parsed_1ay3 1
49 1 . . . parsed_1ay3 1
50 1 . . . parsed_1ay3 1
51 1 . . . parsed_1ay3 1
52 1 . . . parsed_1ay3 1
53 1 . . . parsed_1ay3 1
54 1 . . . parsed_1ay3 1
55 1 . . . parsed_1ay3 1
56 1 . . . parsed_1ay3 1
57 1 . . . parsed_1ay3 1
58 1 . . . parsed_1ay3 1
59 1 . . . parsed_1ay3 1
60 1 . . . parsed_1ay3 1
61 1 . . . parsed_1ay3 1
62 1 . . . parsed_1ay3 1
63 1 . . . parsed_1ay3 1
64 1 . . . parsed_1ay3 1
65 1 . . . parsed_1ay3 1
66 1 . . . parsed_1ay3 1
67 1 . . . parsed_1ay3 1
68 1 . . . parsed_1ay3 1
69 1 . . . parsed_1ay3 1
70 1 . . . parsed_1ay3 1
71 1 . . . parsed_1ay3 1
72 1 . . . parsed_1ay3 1
73 1 . . . parsed_1ay3 1
74 1 . . . parsed_1ay3 1
75 1 . . . parsed_1ay3 1
76 1 . . . parsed_1ay3 1
77 1 . . . parsed_1ay3 1
78 1 . . . parsed_1ay3 1
79 1 . . . parsed_1ay3 1
80 1 . . . parsed_1ay3 1
81 1 . . . parsed_1ay3 1
82 1 . . . parsed_1ay3 1
83 1 . . . parsed_1ay3 1
84 1 . . . parsed_1ay3 1
85 1 . . . parsed_1ay3 1
86 1 . . . parsed_1ay3 1
87 1 . . . parsed_1ay3 1
88 1 . . . parsed_1ay3 1
89 1 . . . parsed_1ay3 1
90 1 . . . parsed_1ay3 1
91 1 . . . parsed_1ay3 1
92 1 . . . parsed_1ay3 1
93 1 . . . parsed_1ay3 1
94 1 . . . parsed_1ay3 1
95 1 . . . parsed_1ay3 1
96 1 . . . parsed_1ay3 1
97 1 . . . parsed_1ay3 1
98 1 . . . parsed_1ay3 1
99 1 . . . parsed_1ay3 1
100 1 . . . parsed_1ay3 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 3 ADD HA parsed_1ay3 1
1 1 2 . . . . . . . . 1 3 ADD H14* parsed_1ay3 1
2 1 1 . . . . . . . . 1 4 GLU HG1 parsed_1ay3 1
2 1 2 . . . . . . . . 1 5 MDH HG* parsed_1ay3 1
3 1 1 . . . . . . . . 1 3 ADD HA parsed_1ay3 1
3 1 2 . . . . . . . . 1 5 MDH HG* parsed_1ay3 1
4 1 1 . . . . . . . . 1 1 MAS HA parsed_1ay3 1
4 1 2 . . . . . . . . 1 5 MDH HB parsed_1ay3 1
5 1 1 . . . . . . . . 1 1 MAS HG* parsed_1ay3 1
5 1 2 . . . . . . . . 1 5 MDH HB parsed_1ay3 1
6 1 1 . . . . . . . . 1 4 GLU HB1 parsed_1ay3 1
6 1 2 . . . . . . . . 1 5 MDH HB parsed_1ay3 1
7 1 1 . . . . . . . . 1 4 GLU HB2 parsed_1ay3 1
7 1 2 . . . . . . . . 1 5 MDH HB parsed_1ay3 1
8 1 1 . . . . . . . . 1 1 MAS HN parsed_1ay3 1
8 1 2 . . . . . . . . 1 5 MDH HB parsed_1ay3 1
9 1 1 . . . . . . . . 1 1 MAS HG* parsed_1ay3 1
9 1 2 . . . . . . . . 1 2 ARG HG* parsed_1ay3 1
10 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
10 1 2 . . . . . . . . 1 1 MAS HN parsed_1ay3 1
11 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
11 1 2 . . . . . . . . 1 4 GLU HA parsed_1ay3 1
12 1 1 . . . . . . . . 1 3 ADD HG* parsed_1ay3 1
12 1 2 . . . . . . . . 1 3 ADD H14* parsed_1ay3 1
13 1 1 . . . . . . . . 1 4 GLU HN parsed_1ay3 1
13 1 2 . . . . . . . . 1 3 ADD H1 parsed_1ay3 1
14 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
14 1 2 . . . . . . . . 1 3 ADD HA parsed_1ay3 1
15 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
15 1 2 . . . . . . . . 1 2 ARG HB1 parsed_1ay3 1
16 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
16 1 2 . . . . . . . . 1 1 MAS HB parsed_1ay3 1
17 1 1 . . . . . . . . 1 3 ADD HA parsed_1ay3 1
17 1 2 . . . . . . . . 1 3 ADD HB parsed_1ay3 1
18 1 1 . . . . . . . . 1 3 ADD HA parsed_1ay3 1
18 1 2 . . . . . . . . 1 3 ADD HG* parsed_1ay3 1
19 1 1 . . . . . . . . 1 3 ADD H1 parsed_1ay3 1
19 1 2 . . . . . . . . 1 3 ADD HA parsed_1ay3 1
20 1 1 . . . . . . . . 1 3 ADD H2 parsed_1ay3 1
20 1 2 . . . . . . . . 1 3 ADD HA parsed_1ay3 1
21 1 1 . . . . . . . . 1 3 ADD HB parsed_1ay3 1
21 1 2 . . . . . . . . 1 3 ADD H1 parsed_1ay3 1
22 1 1 . . . . . . . . 1 3 ADD H2 parsed_1ay3 1
22 1 2 . . . . . . . . 1 3 ADD HB parsed_1ay3 1
23 1 1 . . . . . . . . 1 4 GLU HN parsed_1ay3 1
23 1 2 . . . . . . . . 1 3 ADD HB parsed_1ay3 1
24 1 1 . . . . . . . . 1 4 GLU HN parsed_1ay3 1
24 1 2 . . . . . . . . 1 3 ADD HG* parsed_1ay3 1
25 1 1 . . . . . . . . 1 3 ADD H2 parsed_1ay3 1
25 1 2 . . . . . . . . 1 3 ADD HG* parsed_1ay3 1
26 1 1 . . . . . . . . 1 3 ADD H4 parsed_1ay3 1
26 1 2 . . . . . . . . 1 3 ADD H15* parsed_1ay3 1
27 1 1 . . . . . . . . 1 3 ADD H1 parsed_1ay3 1
27 1 2 . . . . . . . . 1 3 ADD H14* parsed_1ay3 1
28 1 1 . . . . . . . . 1 3 ADD H2 parsed_1ay3 1
28 1 2 . . . . . . . . 1 3 ADD H14* parsed_1ay3 1
29 1 1 . . . . . . . . 1 3 ADD H2 parsed_1ay3 1
29 1 2 . . . . . . . . 1 3 ADD H4 parsed_1ay3 1
30 1 1 . . . . . . . . 1 3 ADD H2 parsed_1ay3 1
30 1 2 . . . . . . . . 1 3 ADD H6 parsed_1ay3 1
31 1 1 . . . . . . . . 1 3 ADD H4 parsed_1ay3 1
31 1 2 . . . . . . . . 1 3 ADD H6 parsed_1ay3 1
32 1 1 . . . . . . . . 1 3 ADD H71 parsed_1ay3 1
32 1 2 . . . . . . . . 1 3 ADD H4 parsed_1ay3 1
33 1 1 . . . . . . . . 1 3 ADD H72 parsed_1ay3 1
33 1 2 . . . . . . . . 1 3 ADD H4 parsed_1ay3 1
34 1 1 . . . . . . . . 1 3 ADD H5 parsed_1ay3 1
34 1 2 . . . . . . . . 1 3 ADD H14* parsed_1ay3 1
35 1 1 . . . . . . . . 1 3 ADD H6 parsed_1ay3 1
35 1 2 . . . . . . . . 1 3 ADD H5 parsed_1ay3 1
36 1 1 . . . . . . . . 1 3 ADD H6 parsed_1ay3 1
36 1 2 . . . . . . . . 1 3 ADD H15* parsed_1ay3 1
37 1 1 . . . . . . . . 1 3 ADD H6 parsed_1ay3 1
37 1 2 . . . . . . . . 1 3 ADD H71 parsed_1ay3 1
38 1 1 . . . . . . . . 1 3 ADD H6 parsed_1ay3 1
38 1 2 . . . . . . . . 1 3 ADD H72 parsed_1ay3 1
39 1 1 . . . . . . . . 1 3 ADD H6 parsed_1ay3 1
39 1 2 . . . . . . . . 1 3 ADD H14* parsed_1ay3 1
40 1 1 . . . . . . . . 1 3 ADD H71 parsed_1ay3 1
40 1 2 . . . . . . . . 1 3 ADD H15* parsed_1ay3 1
41 1 1 . . . . . . . . 1 3 ADD H71 parsed_1ay3 1
41 1 2 . . . . . . . . 1 3 ADD H16* parsed_1ay3 1
42 1 1 . . . . . . . . 1 3 ADD H72 parsed_1ay3 1
42 1 2 . . . . . . . . 1 3 ADD H16* parsed_1ay3 1
43 1 1 . . . . . . . . 1 3 ADD H14* parsed_1ay3 1
43 1 2 . . . . . . . . 1 3 ADD H16* parsed_1ay3 1
44 1 1 . . . . . . . . 1 4 GLU HN parsed_1ay3 1
44 1 2 . . . . . . . . 1 4 GLU HA parsed_1ay3 1
45 1 1 . . . . . . . . 1 4 GLU HN parsed_1ay3 1
45 1 2 . . . . . . . . 1 4 GLU HB1 parsed_1ay3 1
46 1 1 . . . . . . . . 1 4 GLU HN parsed_1ay3 1
46 1 2 . . . . . . . . 1 4 GLU HB2 parsed_1ay3 1
47 1 1 . . . . . . . . 1 4 GLU HA parsed_1ay3 1
47 1 2 . . . . . . . . 1 4 GLU HB1 parsed_1ay3 1
48 1 1 . . . . . . . . 1 4 GLU HA parsed_1ay3 1
48 1 2 . . . . . . . . 1 4 GLU HB2 parsed_1ay3 1
49 1 1 . . . . . . . . 1 4 GLU HA parsed_1ay3 1
49 1 2 . . . . . . . . 1 4 GLU HG1 parsed_1ay3 1
50 1 1 . . . . . . . . 1 4 GLU HA parsed_1ay3 1
50 1 2 . . . . . . . . 1 4 GLU HG2 parsed_1ay3 1
51 1 1 . . . . . . . . 1 1 MAS HN parsed_1ay3 1
51 1 2 . . . . . . . . 1 5 MDH HG* parsed_1ay3 1
52 1 1 . . . . . . . . 1 5 MDH HB parsed_1ay3 1
52 1 2 . . . . . . . . 1 5 MDH HE* parsed_1ay3 1
53 1 1 . . . . . . . . 1 5 MDH HG* parsed_1ay3 1
53 1 2 . . . . . . . . 1 5 MDH HE* parsed_1ay3 1
54 1 1 . . . . . . . . 1 1 MAS HN parsed_1ay3 1
54 1 2 . . . . . . . . 1 1 MAS HA parsed_1ay3 1
55 1 1 . . . . . . . . 1 1 MAS HN parsed_1ay3 1
55 1 2 . . . . . . . . 1 1 MAS HB parsed_1ay3 1
56 1 1 . . . . . . . . 1 1 MAS HN parsed_1ay3 1
56 1 2 . . . . . . . . 1 1 MAS HG* parsed_1ay3 1
57 1 1 . . . . . . . . 1 1 MAS HA parsed_1ay3 1
57 1 2 . . . . . . . . 1 1 MAS HB parsed_1ay3 1
58 1 1 . . . . . . . . 1 1 MAS HA parsed_1ay3 1
58 1 2 . . . . . . . . 1 1 MAS HG* parsed_1ay3 1
59 1 1 . . . . . . . . 1 2 ARG HN parsed_1ay3 1
59 1 2 . . . . . . . . 1 1 MAS HA parsed_1ay3 1
60 1 1 . . . . . . . . 1 2 ARG HN parsed_1ay3 1
60 1 2 . . . . . . . . 1 1 MAS HB parsed_1ay3 1
61 1 1 . . . . . . . . 1 2 ARG HN parsed_1ay3 1
61 1 2 . . . . . . . . 1 1 MAS HG* parsed_1ay3 1
62 1 1 . . . . . . . . 1 2 ARG HN parsed_1ay3 1
62 1 2 . . . . . . . . 1 2 ARG HA parsed_1ay3 1
63 1 1 . . . . . . . . 1 2 ARG HN parsed_1ay3 1
63 1 2 . . . . . . . . 1 2 ARG HB1 parsed_1ay3 1
64 1 1 . . . . . . . . 1 2 ARG HN parsed_1ay3 1
64 1 2 . . . . . . . . 1 2 ARG HB2 parsed_1ay3 1
65 1 1 . . . . . . . . 1 2 ARG HA parsed_1ay3 1
65 1 2 . . . . . . . . 1 2 ARG HB1 parsed_1ay3 1
66 1 1 . . . . . . . . 1 2 ARG HA parsed_1ay3 1
66 1 2 . . . . . . . . 1 2 ARG HB2 parsed_1ay3 1
67 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
67 1 2 . . . . . . . . 1 2 ARG HB2 parsed_1ay3 1
68 1 1 . . . . . . . . 1 1 MAS HN parsed_1ay3 1
68 1 2 . . . . . . . . 1 4 GLU HN parsed_1ay3 1
69 1 1 . . . . . . . . 1 2 ARG HD* parsed_1ay3 1
69 1 2 . . . . . . . . 1 2 ARG HE parsed_1ay3 1
70 1 1 . . . . . . . . 1 3 ADD H1 parsed_1ay3 1
70 1 2 . . . . . . . . 1 3 ADD HG* parsed_1ay3 1
71 1 1 . . . . . . . . 1 3 ADD H16* parsed_1ay3 1
71 1 2 . . . . . . . . 1 3 ADD H15* parsed_1ay3 1
72 1 1 . . . . . . . . 1 3 ADD H72 parsed_1ay3 1
72 1 2 . . . . . . . . 1 3 ADD H14* parsed_1ay3 1
73 1 1 . . . . . . . . 1 2 ARG HG* parsed_1ay3 1
73 1 2 . . . . . . . . 1 1 MAS HB parsed_1ay3 1
74 1 1 . . . . . . . . 1 4 GLU HN parsed_1ay3 1
74 1 2 . . . . . . . . 1 4 GLU HG2 parsed_1ay3 1
75 1 1 . . . . . . . . 1 4 GLU HN parsed_1ay3 1
75 1 2 . . . . . . . . 1 4 GLU HG1 parsed_1ay3 1
76 1 1 . . . . . . . . 1 1 MAS HN parsed_1ay3 1
76 1 2 . . . . . . . . 1 4 GLU HG1 parsed_1ay3 1
77 1 1 . . . . . . . . 1 1 MAS HN parsed_1ay3 1
77 1 2 . . . . . . . . 1 4 GLU HG2 parsed_1ay3 1
78 1 1 . . . . . . . . 1 4 GLU HG2 parsed_1ay3 1
78 1 2 . . . . . . . . 1 5 MDH HG* parsed_1ay3 1
79 1 1 . . . . . . . . 1 3 ADD H71 parsed_1ay3 1
79 1 2 . . . . . . . . 1 3 ADD H14* parsed_1ay3 1
80 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
80 1 2 . . . . . . . . 1 1 MAS HG* parsed_1ay3 1
81 1 1 . . . . . . . . 1 1 MAS HN parsed_1ay3 1
81 1 2 . . . . . . . . 1 5 MDH HE* parsed_1ay3 1
82 1 1 . . . . . . . . 1 3 ADD H72 parsed_1ay3 1
82 1 2 . . . . . . . . 1 3 ADD H15* parsed_1ay3 1
83 1 1 . . . . . . . . 1 3 ADD H71 parsed_1ay3 1
83 1 2 . . . . . . . . 1 3 ADD H5 parsed_1ay3 1
84 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
84 1 2 . . . . . . . . 1 1 MAS HA parsed_1ay3 1
85 1 1 . . . . . . . . 1 4 GLU HN parsed_1ay3 1
85 1 2 . . . . . . . . 1 3 ADD HA parsed_1ay3 1
86 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
86 1 2 . . . . . . . . 1 4 GLU HG1 parsed_1ay3 1
87 1 1 . . . . . . . . 1 5 MDH HB parsed_1ay3 1
87 1 2 . . . . . . . . 1 4 GLU HG2 parsed_1ay3 1
88 1 1 . . . . . . . . 1 5 MDH HB parsed_1ay3 1
88 1 2 . . . . . . . . 1 4 GLU HG1 parsed_1ay3 1
89 1 1 . . . . . . . . 1 1 MAS HN parsed_1ay3 1
89 1 2 . . . . . . . . 1 4 GLU HB1 parsed_1ay3 1
90 1 1 . . . . . . . . 1 2 ARG HN parsed_1ay3 1
90 1 2 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
91 1 1 . . . . . . . . 1 4 GLU HN parsed_1ay3 1
91 1 2 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
92 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
92 1 2 . . . . . . . . 1 3 ADD H1 parsed_1ay3 1
93 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
93 1 2 . . . . . . . . 1 3 ADD H2 parsed_1ay3 1
94 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
94 1 2 . . . . . . . . 1 3 ADD HB parsed_1ay3 1
95 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
95 1 2 . . . . . . . . 1 3 ADD HG* parsed_1ay3 1
96 1 1 . . . . . . . . 1 3 ADD HN parsed_1ay3 1
96 1 2 . . . . . . . . 1 2 ARG HA parsed_1ay3 1
97 1 1 . . . . . . . . 1 2 ARG HD* parsed_1ay3 1
97 1 2 . . . . . . . . 1 2 ARG HB1 parsed_1ay3 1
98 1 1 . . . . . . . . 1 2 ARG HD* parsed_1ay3 1
98 1 2 . . . . . . . . 1 2 ARG HG* parsed_1ay3 1
99 1 1 . . . . . . . . 1 2 ARG HD* parsed_1ay3 1
99 1 2 . . . . . . . . 1 2 ARG HA parsed_1ay3 1
100 1 1 . . . . . . . . 1 3 ADD HD* parsed_1ay3 1
100 1 2 . . . . . . . . 1 3 ADD H6 parsed_1ay3 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 . . . . . . 2.500 6.500 parsed_1ay3 1
2 1 . . . . . . 2.500 6.000 parsed_1ay3 1
3 1 . . . . . . 4.000 50.000 parsed_1ay3 1
4 1 . . . . . . 4.000 50.000 parsed_1ay3 1
5 1 . . . . . . 4.000 50.000 parsed_1ay3 1
6 1 . . . . . . 4.000 50.000 parsed_1ay3 1
7 1 . . . . . . 4.000 50.000 parsed_1ay3 1
8 1 . . . . . . 2.500 6.000 parsed_1ay3 1
9 1 . . . . . . 2.500 7.000 parsed_1ay3 1
10 1 . . . . . . 2.500 6.000 parsed_1ay3 1
11 1 . . . . . . 2.500 6.500 parsed_1ay3 1
12 1 . . . . . . 2.500 6.000 parsed_1ay3 1
13 1 . . . . . 6.408 4.647 6.408 parsed_1ay3 1
14 1 . . . . . 3.120 2.306 3.120 parsed_1ay3 1
15 1 . . . . . 4.549 3.363 4.549 parsed_1ay3 1
16 1 . . . . . 4.675 3.455 4.675 parsed_1ay3 1
17 1 . . . . . 3.420 2.528 3.420 parsed_1ay3 1
18 1 . . . . . 4.806 2.538 4.806 parsed_1ay3 1
19 1 . . . . . 3.459 2.557 3.459 parsed_1ay3 1
20 1 . . . . . 2.651 1.959 2.651 parsed_1ay3 1
21 1 . . . . . 3.038 2.246 3.038 parsed_1ay3 1
22 1 . . . . . 4.391 3.245 4.391 parsed_1ay3 1
23 1 . . . . . 2.451 1.811 2.451 parsed_1ay3 1
24 1 . . . . . 5.623 2.582 5.623 parsed_1ay3 1
25 1 . . . . . 5.869 3.246 5.869 parsed_1ay3 1
26 1 . . . . . 4.266 2.177 4.266 parsed_1ay3 1
27 1 . . . . . 4.512 1.700 4.512 parsed_1ay3 1
28 1 . . . . . 3.303 1.880 4.303 parsed_1ay3 1
29 1 . . . . . 2.593 1.917 2.593 parsed_1ay3 1
30 1 . . . . . 4.849 3.406 5.849 parsed_1ay3 1
31 1 . . . . . 3.038 2.246 3.038 parsed_1ay3 1
32 1 . . . . . 3.419 2.527 3.919 parsed_1ay3 1
33 1 . . . . . 3.292 2.434 3.792 parsed_1ay3 1
34 1 . . . . . 4.019 2.013 4.019 parsed_1ay3 1
35 1 . . . . . 3.015 2.229 3.015 parsed_1ay3 1
36 1 . . . . . 6.580 3.220 6.580 parsed_1ay3 1
37 1 . . . . . 3.151 2.329 3.151 parsed_1ay3 1
38 1 . . . . . 3.386 2.502 3.386 parsed_1ay3 1
39 1 . . . . . 6.000 1.800 6.000 parsed_1ay3 1
40 1 . . . . . 5.101 2.734 5.101 parsed_1ay3 1
41 1 . . . . . 6.000 1.800 6.000 parsed_1ay3 1
42 1 . . . . . 6.000 2.800 6.000 parsed_1ay3 1
43 1 . . . . . 6.806 2.537 6.806 parsed_1ay3 1
44 1 . . . . . 3.483 2.575 3.483 parsed_1ay3 1
45 1 . . . . . 3.825 2.827 3.825 parsed_1ay3 1
46 1 . . . . . 3.526 2.606 3.526 parsed_1ay3 1
47 1 . . . . . 2.719 2.009 2.719 parsed_1ay3 1
48 1 . . . . . 3.152 2.330 3.152 parsed_1ay3 1
49 1 . . . . . 5.316 3.930 5.316 parsed_1ay3 1
50 1 . . . . . 4.324 3.196 4.324 parsed_1ay3 1
51 1 . . . . . 6.000 4.326 6.000 parsed_1ay3 1
52 1 . . . . . 7.000 2.800 7.000 parsed_1ay3 1
53 1 . . . . . 5.528 2.352 5.528 parsed_1ay3 1
54 1 . . . . . 3.402 2.514 3.402 parsed_1ay3 1
55 1 . . . . . 3.729 2.757 3.729 parsed_1ay3 1
56 1 . . . . . 3.945 1.963 3.945 parsed_1ay3 1
57 1 . . . . . 2.713 2.005 2.713 parsed_1ay3 1
58 1 . . . . . 3.786 1.857 3.786 parsed_1ay3 1
59 1 . . . . . 5.261 3.889 5.261 parsed_1ay3 1
60 1 . . . . . 2.403 2.036 2.403 parsed_1ay3 1
61 1 . . . . . 4.754 2.503 4.754 parsed_1ay3 1
62 1 . . . . . 3.509 2.593 3.509 parsed_1ay3 1
63 1 . . . . . 3.823 2.548 3.823 parsed_1ay3 1
64 1 . . . . . 2.683 1.983 2.683 parsed_1ay3 1
65 1 . . . . . 2.965 2.191 2.965 parsed_1ay3 1
66 1 . . . . . 2.758 2.038 3.258 parsed_1ay3 1
67 1 . . . . . 6.000 2.800 6.000 parsed_1ay3 1
68 1 . . . . . 5.703 4.215 7.000 parsed_1ay3 1
69 1 . . . . . 3.136 1.700 3.136 parsed_1ay3 1
70 1 . . . . . 6.097 3.398 6.097 parsed_1ay3 1
71 1 . . . . . 6.829 3.219 6.829 parsed_1ay3 1
72 1 . . . . . 3.626 2.418 3.626 parsed_1ay3 1
73 1 . . . . . 6.000 2.800 6.000 parsed_1ay3 1
74 1 . . . . . 5.023 3.237 5.023 parsed_1ay3 1
75 1 . . . . . 2.788 2.060 2.788 parsed_1ay3 1
76 1 . . . . . 2.998 2.216 2.998 parsed_1ay3 1
77 1 . . . . . 5.103 2.902 5.103 parsed_1ay3 1
78 1 . . . . . 4.055 2.036 4.055 parsed_1ay3 1
79 1 . . . . . 7.000 2.800 7.000 parsed_1ay3 1
80 1 . . . . . 6.000 2.800 6.000 parsed_1ay3 1
81 1 . . . . . 4.835 2.223 4.835 parsed_1ay3 1
82 1 . . . . . 7.000 2.800 7.000 parsed_1ay3 1
83 1 . . . . . 3.458 2.305 3.458 parsed_1ay3 1
84 1 . . . . . 6.000 1.800 6.000 parsed_1ay3 1
85 1 . . . . . 4.638 3.428 4.638 parsed_1ay3 1
86 1 . . . . . 4.712 3.482 4.712 parsed_1ay3 1
87 1 . . . . . 4.927 3.375 4.927 parsed_1ay3 1
88 1 . . . . . 4.739 3.503 4.739 parsed_1ay3 1
89 1 . . . . . 4.491 2.994 4.491 parsed_1ay3 1
90 1 . . . . . 2.931 2.167 2.931 parsed_1ay3 1
91 1 . . . . . 4.026 2.976 4.026 parsed_1ay3 1
92 1 . . . . . 3.181 2.351 3.181 parsed_1ay3 1
93 1 . . . . . 4.013 2.966 5.013 parsed_1ay3 1
94 1 . . . . . 2.858 2.112 2.858 parsed_1ay3 1
95 1 . . . . . 6.000 2.800 6.000 parsed_1ay3 1
96 1 . . . . . 3.087 2.281 3.087 parsed_1ay3 1
97 1 . . . . . 4.355 2.236 4.355 parsed_1ay3 1
98 1 . . . . . 4.658 1.772 4.658 parsed_1ay3 1
99 1 . . . . . 6.000 2.800 6.000 parsed_1ay3 1
100 1 . . . . . 6.529 2.686 6.529 parsed_1ay3 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 distance 1 1 1 9 parsed_1ay3 1
2 NOE_distance 14 1 15 13 parsed_1ay3 1
stop_
save_
save_Discover_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1ay3
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.000 -150.000 . 1 4 GLU CA 1 4 GLU CB 1 4 GLU CG 1 4 GLU CD parsed_1ay3 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . 1 4 GLU N 1 4 GLU CA 1 4 GLU CB 1 4 GLU CG parsed_1ay3 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.000 -30.000 . 1 2 ARG N 1 2 ARG CA 1 2 ARG CB 1 2 ARG CG parsed_1ay3 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.000 180.000 . 1 4 GLU CD 1 5 MDH N 1 5 MDH CA 1 5 MDH CD parsed_1ay3 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108.0 -108.0 . 1 1 MAS HN 1 1 MAS N 1 1 MAS CA 1 1 MAS HA parsed_1ay3 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7.4 156.9 . 1 1 MAS HA 1 1 MAS CA 1 1 MAS CB 1 1 MAS HB parsed_1ay3 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130.0 -130.0 . 1 2 ARG HN 1 2 ARG N 1 2 ARG CA 1 2 ARG HA parsed_1ay3 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127.3 -127.3 . 1 3 ADD HN 1 3 ADD N 1 3 ADD CA 1 3 ADD HA parsed_1ay3 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.0 -90.0 . 1 3 ADD HA 1 3 ADD CA 1 3 ADD C1 1 3 ADD H1 parsed_1ay3 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.0 -90.0 . 1 3 ADD H4 1 3 ADD C4 1 3 ADD C5 1 3 ADD H5 parsed_1ay3 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.0 -105.0 . 1 4 GLU HN 1 4 GLU N 1 4 GLU CA 1 4 GLU HA parsed_1ay3 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_1ay3 1
2 3J_dihedral 6 1 7 12 parsed_1ay3 1
3 "A=6.700, B=-1.300, C=1.500" 8 124 8 150 parsed_1ay3 1
4 "A=9.500, B=-1.600, C=1.800" 9 124 9 150 parsed_1ay3 1
5 "A=6.700, B=-1.300, C=1.500" 10 124 10 150 parsed_1ay3 1
6 "A=6.700, B=-1.300, C=1.500" 11 124 11 150 parsed_1ay3 1
7 "A=9.500, B=-1.600, C=1.800" 12 124 12 150 parsed_1ay3 1
8 "A=9.500, B=-1.600, C=1.800" 13 124 13 150 parsed_1ay3 1
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 10:22:17 PM GMT (wattos1)