NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | item_count |
|
|
39267 |
1sut   |
cing | recoord | 2-parsed | STAR | entry | full | 86 |
data_1sut_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1sut
_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_1sut 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1sut
_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 1sut "Master copy" parsed_1sut
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1sut
_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 1sut.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1sut 1
1 1sut.mr . . DISCOVER 2 distance NOE simple 86 parsed_1sut 1
1 1sut.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1sut 1
1 1sut.mr . . unknown 4 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1sut 1
1 1sut.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1sut 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_1sut
_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 DNA-BINDING PROTEIN 29-NOV-95 1SUT
*TITLE NMR STUDY OF THE PROLINE REPEAT FROM TUS
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: TUS PROLINE REPEAT;
*COMPND 3 CHAIN: NULL;
*COMPND 4 FRAGMENT: TUS PROLINE REPEAT DOMAIN, RESIDUES 223 - 244;
*COMPND 5 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI
*KEYWDS DNA-BINDING PROTEIN
*EXPDTA NMR, 10 STRUCTURES
*AUTHOR D.J.BUTCHER,M.L.NEDVED,T.G.NEISS,G.R.MOE
*REVDAT 1 03-APR-96 1SUT 0
;
save_
save_Discover_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1sut
_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_1sut 1
2 1 . . . parsed_1sut 1
3 1 . . . parsed_1sut 1
4 1 . . . parsed_1sut 1
5 1 . . . parsed_1sut 1
6 1 . . . parsed_1sut 1
7 1 . . . parsed_1sut 1
8 1 . . . parsed_1sut 1
9 1 . . . parsed_1sut 1
10 1 . . . parsed_1sut 1
11 1 . . . parsed_1sut 1
12 1 . . . parsed_1sut 1
13 1 . . . parsed_1sut 1
14 1 . . . parsed_1sut 1
15 1 . . . parsed_1sut 1
16 1 . . . parsed_1sut 1
17 1 . . . parsed_1sut 1
18 1 . . . parsed_1sut 1
19 1 . . . parsed_1sut 1
20 1 . . . parsed_1sut 1
21 1 . . . parsed_1sut 1
22 1 . . . parsed_1sut 1
23 1 . . . parsed_1sut 1
24 1 . . . parsed_1sut 1
25 1 . . . parsed_1sut 1
26 1 . . . parsed_1sut 1
27 1 . . . parsed_1sut 1
28 1 . . . parsed_1sut 1
29 1 . . . parsed_1sut 1
30 1 . . . parsed_1sut 1
31 1 . . . parsed_1sut 1
32 1 . . . parsed_1sut 1
33 1 . . . parsed_1sut 1
34 1 . . . parsed_1sut 1
35 1 . . . parsed_1sut 1
36 1 . . . parsed_1sut 1
37 1 . . . parsed_1sut 1
38 1 . . . parsed_1sut 1
39 1 . . . parsed_1sut 1
40 1 . . . parsed_1sut 1
41 1 . . . parsed_1sut 1
42 1 . . . parsed_1sut 1
43 1 . . . parsed_1sut 1
44 1 . . . parsed_1sut 1
45 1 . . . parsed_1sut 1
46 1 . . . parsed_1sut 1
47 1 . . . parsed_1sut 1
48 1 . . . parsed_1sut 1
49 1 . . . parsed_1sut 1
50 1 . . . parsed_1sut 1
51 1 . . . parsed_1sut 1
52 1 . . . parsed_1sut 1
53 1 . . . parsed_1sut 1
54 1 . . . parsed_1sut 1
55 1 . . . parsed_1sut 1
56 1 . . . parsed_1sut 1
57 1 . . . parsed_1sut 1
58 1 . . . parsed_1sut 1
59 1 . . . parsed_1sut 1
60 1 . . . parsed_1sut 1
61 1 . . . parsed_1sut 1
62 1 . . . parsed_1sut 1
63 1 . . . parsed_1sut 1
64 1 . . . parsed_1sut 1
65 1 . . . parsed_1sut 1
66 1 . . . parsed_1sut 1
67 1 . . . parsed_1sut 1
68 1 . . . parsed_1sut 1
69 1 . . . parsed_1sut 1
70 1 . . . parsed_1sut 1
71 1 . . . parsed_1sut 1
72 1 . . . parsed_1sut 1
73 1 . . . parsed_1sut 1
74 1 . . . parsed_1sut 1
75 1 . . . parsed_1sut 1
76 1 . . . parsed_1sut 1
77 1 . . . parsed_1sut 1
78 1 . . . parsed_1sut 1
79 1 . . . parsed_1sut 1
80 1 . . . parsed_1sut 1
81 1 . . . parsed_1sut 1
82 1 . . . parsed_1sut 1
83 1 . . . parsed_1sut 1
84 1 . . . parsed_1sut 1
85 1 . . . parsed_1sut 1
86 1 . . . parsed_1sut 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 PRO HA parsed_1sut 1
1 1 2 . . . . . . . . 1 2 GLN HN parsed_1sut 1
2 1 1 . . . . . . . . 1 2 GLN HA parsed_1sut 1
2 1 2 . . . . . . . . 1 3 ASN HN parsed_1sut 1
3 1 1 . . . . . . . . 1 3 ASN HA parsed_1sut 1
3 1 2 . . . . . . . . 1 4 ALA HN parsed_1sut 1
4 1 1 . . . . . . . . 1 4 ALA HA parsed_1sut 1
4 1 2 . . . . . . . . 1 5 LYS HN parsed_1sut 1
5 1 1 . . . . . . . . 1 5 LYS+ HA parsed_1sut 1
5 1 2 . . . . . . . . 1 6 LEU+ HN parsed_1sut 1
6 1 1 . . . . . . . . 1 6 LEU HA parsed_1sut 1
6 1 2 . . . . . . . . 1 7 LYS+ HN parsed_1sut 1
7 1 1 . . . . . . . . 1 7 LYS+ HA parsed_1sut 1
7 1 2 . . . . . . . . 1 8 ILE HN parsed_1sut 1
8 1 1 . . . . . . . . 1 8 ILE HA parsed_1sut 1
8 1 2 . . . . . . . . 1 9 LYS+ HN parsed_1sut 1
9 1 1 . . . . . . . . 1 9 LYS+ HA parsed_1sut 1
9 1 2 . . . . . . . . 1 10 ARG+ HN parsed_1sut 1
10 1 1 . . . . . . . . 1 11 PRO HA parsed_1sut 1
10 1 2 . . . . . . . . 1 12 VAL HN parsed_1sut 1
11 1 1 . . . . . . . . 1 12 VAL HA parsed_1sut 1
11 1 2 . . . . . . . . 1 13 LYS+ HN parsed_1sut 1
12 1 1 . . . . . . . . 1 13 LYS+ HA parsed_1sut 1
12 1 2 . . . . . . . . 1 14 VAL HN parsed_1sut 1
13 1 1 . . . . . . . . 1 14 VAL HA parsed_1sut 1
13 1 2 . . . . . . . . 1 15 GLN HN parsed_1sut 1
14 1 1 . . . . . . . . 1 16 PRO HA parsed_1sut 1
14 1 2 . . . . . . . . 1 17 ILE HN parsed_1sut 1
15 1 1 . . . . . . . . 1 17 ILE HA parsed_1sut 1
15 1 2 . . . . . . . . 1 18 ALA HN parsed_1sut 1
16 1 1 . . . . . . . . 1 18 ALA HA parsed_1sut 1
16 1 2 . . . . . . . . 1 19 ARG+ HN parsed_1sut 1
17 1 1 . . . . . . . . 1 19 ARG+ HA parsed_1sut 1
17 1 2 . . . . . . . . 1 20 ARG+ HN parsed_1sut 1
18 1 1 . . . . . . . . 1 20 ARG+ HA parsed_1sut 1
18 1 2 . . . . . . . . 1 21 VAL HN parsed_1sut 1
19 1 1 . . . . . . . . 1 21 VAL HA parsed_1sut 1
19 1 2 . . . . . . . . 1 22 TYR HN parsed_1sut 1
20 1 1 . . . . . . . . 1 2 GLN HN parsed_1sut 1
20 1 2 . . . . . . . . 1 3 ASN HN parsed_1sut 1
21 1 1 . . . . . . . . 1 3 ASN HN parsed_1sut 1
21 1 2 . . . . . . . . 1 4 ALA HN parsed_1sut 1
22 1 1 . . . . . . . . 1 9 LYS+ HN parsed_1sut 1
22 1 2 . . . . . . . . 1 10 ARG+ HN parsed_1sut 1
23 1 1 . . . . . . . . 1 14 VAL HN parsed_1sut 1
23 1 2 . . . . . . . . 1 15 GLN HN parsed_1sut 1
24 1 1 . . . . . . . . 1 19 ARG+ HN parsed_1sut 1
24 1 2 . . . . . . . . 1 20 ARG+ HN parsed_1sut 1
25 1 1 . . . . . . . . 1 6 LEU HN parsed_1sut 1
25 1 2 . . . . . . . . 1 8 ILE HN parsed_1sut 1
26 1 1 . . . . . . . . 1 15 GLN HG* parsed_1sut 1
26 1 2 . . . . . . . . 1 21 VAL HA parsed_1sut 1
27 1 1 . . . . . . . . 1 16 PRO HD1 parsed_1sut 1
27 1 2 . . . . . . . . 1 21 VAL HB parsed_1sut 1
28 1 1 . . . . . . . . 1 16 PRO HD2 parsed_1sut 1
28 1 2 . . . . . . . . 1 21 VAL HB parsed_1sut 1
29 1 1 . . . . . . . . 1 1 PRO HD1 parsed_1sut 1
29 1 2 . . . . . . . . 1 6 LEU HB* parsed_1sut 1
30 1 1 . . . . . . . . 1 11 PRO HD1 parsed_1sut 1
30 1 2 . . . . . . . . 1 6 LEU HB* parsed_1sut 1
31 1 1 . . . . . . . . 1 9 LYS+ HD* parsed_1sut 1
31 1 2 . . . . . . . . 1 15 GLN HA parsed_1sut 1
32 1 1 . . . . . . . . 1 17 ILE HD1 parsed_1sut 1
32 1 2 . . . . . . . . 1 22 TYR HA parsed_1sut 1
33 1 1 . . . . . . . . 1 6 LEU HD* parsed_1sut 1
33 1 2 . . . . . . . . 1 11 PRO HA parsed_1sut 1
34 1 1 . . . . . . . . 1 8 ILE HD1* parsed_1sut 1
34 1 2 . . . . . . . . 1 3 ASN HB* parsed_1sut 1
35 1 1 . . . . . . . . 1 5 LYS+ HE* parsed_1sut 1
35 1 2 . . . . . . . . 1 6 LEU HG parsed_1sut 1
36 1 1 . . . . . . . . 1 13 LYS+ HE* parsed_1sut 1
36 1 2 . . . . . . . . 1 8 ILE HD1 parsed_1sut 1
37 1 1 . . . . . . . . 1 14 VAL HG* parsed_1sut 1
37 1 2 . . . . . . . . 1 19 ARG+ HD parsed_1sut 1
38 1 1 . . . . . . . . 1 1 PRO HD1 parsed_1sut 1
38 1 2 . . . . . . . . 1 2 GLN HN parsed_1sut 1
39 1 1 . . . . . . . . 1 1 PRO HD2 parsed_1sut 1
39 1 2 . . . . . . . . 1 2 GLN HN parsed_1sut 1
40 1 1 . . . . . . . . 1 7 LYS+ HN parsed_1sut 1
40 1 2 . . . . . . . . 1 2 GLN HG* parsed_1sut 1
41 1 1 . . . . . . . . 1 9 LYS+ HD* parsed_1sut 1
41 1 2 . . . . . . . . 1 15 GLN HN parsed_1sut 1
42 1 1 . . . . . . . . 1 12 VAL HG* parsed_1sut 1
42 1 2 . . . . . . . . 1 7 LYS+ HN parsed_1sut 1
43 1 1 . . . . . . . . 1 6 LEU HD* parsed_1sut 1
43 1 2 . . . . . . . . 1 10 ARG+ HE parsed_1sut 1
44 1 1 . . . . . . . . 1 6 LEU HD* parsed_1sut 1
44 1 2 . . . . . . . . 1 10 ARG+ HH parsed_1sut 1
45 1 1 . . . . . . . . 1 6 LEU HG parsed_1sut 1
45 1 2 . . . . . . . . 1 10 ARG+ HE parsed_1sut 1
46 1 1 . . . . . . . . 1 6 LEU HG parsed_1sut 1
46 1 2 . . . . . . . . 1 10 ARG+ HH parsed_1sut 1
47 1 1 . . . . . . . . 1 5 LYS+ HD* parsed_1sut 1
47 1 2 . . . . . . . . 1 10 ARG+ HH parsed_1sut 1
48 1 1 . . . . . . . . 1 5 LYS+ HD* parsed_1sut 1
48 1 2 . . . . . . . . 1 10 ARG+ HE parsed_1sut 1
49 1 1 . . . . . . . . 1 9 LYS+ HA parsed_1sut 1
49 1 2 . . . . . . . . 1 15 GLN HN parsed_1sut 1
50 1 1 . . . . . . . . 1 7 LYS+ HA parsed_1sut 1
50 1 2 . . . . . . . . 1 2 GLN HN parsed_1sut 1
51 1 1 . . . . . . . . 1 9 LYS+ HA parsed_1sut 1
51 1 2 . . . . . . . . 1 14 VAL HN parsed_1sut 1
52 1 1 . . . . . . . . 1 11 PRO HA parsed_1sut 1
52 1 2 . . . . . . . . 1 7 LYS+ HN parsed_1sut 1
53 1 1 . . . . . . . . 1 12 VAL HA parsed_1sut 1
53 1 2 . . . . . . . . 1 7 LYS+ HN parsed_1sut 1
54 1 1 . . . . . . . . 1 7 LYS+ HA parsed_1sut 1
54 1 2 . . . . . . . . 1 2 GLN HB1 parsed_1sut 1
55 1 1 . . . . . . . . 1 7 LYS+ HA parsed_1sut 1
55 1 2 . . . . . . . . 1 2 GLN HB2 parsed_1sut 1
56 1 1 . . . . . . . . 1 11 PRO HA parsed_1sut 1
56 1 2 . . . . . . . . 1 6 LEU HB* parsed_1sut 1
57 1 1 . . . . . . . . 1 12 VAL HA parsed_1sut 1
57 1 2 . . . . . . . . 1 7 LYS+ HB1 parsed_1sut 1
58 1 1 . . . . . . . . 1 12 VAL HA parsed_1sut 1
58 1 2 . . . . . . . . 1 7 LYS+ HB2 parsed_1sut 1
59 1 1 . . . . . . . . 1 14 VAL HA parsed_1sut 1
59 1 2 . . . . . . . . 1 9 LYS+ HB1 parsed_1sut 1
60 1 1 . . . . . . . . 1 14 VAL HA parsed_1sut 1
60 1 2 . . . . . . . . 1 9 LYS+ HB2 parsed_1sut 1
61 1 1 . . . . . . . . 1 15 GLN HA parsed_1sut 1
61 1 2 . . . . . . . . 1 9 LYS+ HB1 parsed_1sut 1
62 1 1 . . . . . . . . 1 15 GLN HA parsed_1sut 1
62 1 2 . . . . . . . . 1 10 ARG+ HB parsed_1sut 1
63 1 1 . . . . . . . . 1 16 PRO HA parsed_1sut 1
63 1 2 . . . . . . . . 1 11 PRO HB parsed_1sut 1
64 1 1 . . . . . . . . 1 17 ILE HA parsed_1sut 1
64 1 2 . . . . . . . . 1 11 PRO HB parsed_1sut 1
65 1 1 . . . . . . . . 1 17 ILE HA parsed_1sut 1
65 1 2 . . . . . . . . 1 12 VAL HB parsed_1sut 1
66 1 1 . . . . . . . . 1 18 ALA HA parsed_1sut 1
66 1 2 . . . . . . . . 1 13 LYS+ HB parsed_1sut 1
67 1 1 . . . . . . . . 1 18 ALA HA parsed_1sut 1
67 1 2 . . . . . . . . 1 13 LYS+ HB parsed_1sut 1
68 1 1 . . . . . . . . 1 19 ARG+ HA parsed_1sut 1
68 1 2 . . . . . . . . 1 14 VAL HB parsed_1sut 1
69 1 1 . . . . . . . . 1 20 ARG+ HA parsed_1sut 1
69 1 2 . . . . . . . . 1 15 GLN HB parsed_1sut 1
70 1 1 . . . . . . . . 1 21 VAL HA parsed_1sut 1
70 1 2 . . . . . . . . 1 16 PRO HB parsed_1sut 1
71 1 1 . . . . . . . . 1 22 TYR HA parsed_1sut 1
71 1 2 . . . . . . . . 1 17 ILE HB parsed_1sut 1
72 1 1 . . . . . . . . 1 2 GLN HN parsed_1sut 1
72 1 2 . . . . . . . . 1 1 PRO HB1 parsed_1sut 1
73 1 1 . . . . . . . . 1 4 ALA HN parsed_1sut 1
73 1 2 . . . . . . . . 1 3 ASN HB2 parsed_1sut 1
74 1 1 . . . . . . . . 1 6 LEU HN parsed_1sut 1
74 1 2 . . . . . . . . 1 5 LYS+ HB1 parsed_1sut 1
75 1 1 . . . . . . . . 1 12 VAL HN parsed_1sut 1
75 1 2 . . . . . . . . 1 11 PRO HB parsed_1sut 1
76 1 1 . . . . . . . . 1 17 ILE HN parsed_1sut 1
76 1 2 . . . . . . . . 1 16 PRO HB parsed_1sut 1
77 1 1 . . . . . . . . 1 21 VAL HN parsed_1sut 1
77 1 2 . . . . . . . . 1 20 ARG+ HB parsed_1sut 1
78 1 1 . . . . . . . . 1 12 VAL HN parsed_1sut 1
78 1 2 . . . . . . . . 1 7 LYS+ HB2 parsed_1sut 1
79 1 1 . . . . . . . . 1 13 LYS+ HN parsed_1sut 1
79 1 2 . . . . . . . . 1 7 LYS+ HB2 parsed_1sut 1
80 1 1 . . . . . . . . 1 13 LYS+ HN parsed_1sut 1
80 1 2 . . . . . . . . 1 8 ILE HB parsed_1sut 1
81 1 1 . . . . . . . . 1 14 VAL HN parsed_1sut 1
81 1 2 . . . . . . . . 1 9 LYS+ HB2 parsed_1sut 1
82 1 1 . . . . . . . . 1 18 ALA HN parsed_1sut 1
82 1 2 . . . . . . . . 1 13 LYS+ HB parsed_1sut 1
83 1 1 . . . . . . . . 1 19 ARG+ HN parsed_1sut 1
83 1 2 . . . . . . . . 1 13 LYS+ HB parsed_1sut 1
84 1 1 . . . . . . . . 1 19 ARG+ HN parsed_1sut 1
84 1 2 . . . . . . . . 1 13 LYS+ HB parsed_1sut 1
85 1 1 . . . . . . . . 1 19 ARG+ HN parsed_1sut 1
85 1 2 . . . . . . . . 1 14 VAL HB parsed_1sut 1
86 1 1 . . . . . . . . 1 22 TYR HN parsed_1sut 1
86 1 2 . . . . . . . . 1 16 PRO HB parsed_1sut 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 . . . . . . 2.960 3.620 parsed_1sut 1
2 1 . . . . . . 2.040 2.500 parsed_1sut 1
3 1 . . . . . . 3.590 4.390 parsed_1sut 1
4 1 . . . . . . 2.250 2.750 parsed_1sut 1
5 1 . . . . . . 3.420 4.180 parsed_1sut 1
6 1 . . . . . . 3.380 4.130 parsed_1sut 1
7 1 . . . . . . 2.080 2.540 parsed_1sut 1
8 1 . . . . . . 2.200 2.680 parsed_1sut 1
9 1 . . . . . . 2.100 2.560 parsed_1sut 1
10 1 . . . . . . 3.320 4.060 parsed_1sut 1
11 1 . . . . . . 2.030 2.490 parsed_1sut 1
12 1 . . . . . . 2.200 2.680 parsed_1sut 1
13 1 . . . . . . 2.210 2.710 parsed_1sut 1
14 1 . . . . . . 2.470 3.010 parsed_1sut 1
15 1 . . . . . . 2.080 2.540 parsed_1sut 1
16 1 . . . . . . 2.200 2.680 parsed_1sut 1
17 1 . . . . . . 2.440 2.980 parsed_1sut 1
18 1 . . . . . . 3.250 3.970 parsed_1sut 1
19 1 . . . . . . 2.710 3.310 parsed_1sut 1
20 1 . . . . . . 3.270 3.990 parsed_1sut 1
21 1 . . . . . . 3.220 3.940 parsed_1sut 1
22 1 . . . . . . 2.600 3.180 parsed_1sut 1
23 1 . . . . . . 2.590 3.170 parsed_1sut 1
24 1 . . . . . . 2.600 3.180 parsed_1sut 1
25 1 . . . . . . 3.010 3.670 parsed_1sut 1
26 1 . . . . . . 4.010 4.900 parsed_1sut 1
27 1 . . . . . . 4.200 5.140 parsed_1sut 1
28 1 . . . . . . 4.310 5.270 parsed_1sut 1
29 1 . . . . . . 4.220 5.160 parsed_1sut 1
30 1 . . . . . . 4.220 5.160 parsed_1sut 1
31 1 . . . . . . 3.710 4.530 parsed_1sut 1
32 1 . . . . . . 3.730 4.550 parsed_1sut 1
33 1 . . . . . . 4.020 4.920 parsed_1sut 1
34 1 . . . . . . 4.330 5.290 parsed_1sut 1
35 1 . . . . . . 3.650 4.460 parsed_1sut 1
36 1 . . . . . . 4.130 5.050 parsed_1sut 1
37 1 . . . . . . 4.370 5.350 parsed_1sut 1
38 1 . . . . . . 4.080 4.980 parsed_1sut 1
39 1 . . . . . . 3.840 4.700 parsed_1sut 1
40 1 . . . . . . 4.190 5.120 parsed_1sut 1
41 1 . . . . . . 4.260 5.200 parsed_1sut 1
42 1 . . . . . . 4.040 4.940 parsed_1sut 1
43 1 . . . . . . 4.130 5.050 parsed_1sut 1
44 1 . . . . . . 4.010 4.910 parsed_1sut 1
45 1 . . . . . . 3.750 4.590 parsed_1sut 1
46 1 . . . . . . 4.000 4.880 parsed_1sut 1
47 1 . . . . . . 4.030 4.930 parsed_1sut 1
48 1 . . . . . . 3.770 4.610 parsed_1sut 1
49 1 . . . . . . 2.170 2.650 parsed_1sut 1
50 1 . . . . . . 3.050 3.730 parsed_1sut 1
51 1 . . . . . . 2.900 3.540 parsed_1sut 1
52 1 . . . . . . 3.200 3.910 parsed_1sut 1
53 1 . . . . . . 2.710 3.310 parsed_1sut 1
54 1 . . . . . . 1.940 2.370 parsed_1sut 1
55 1 . . . . . . 1.740 2.120 parsed_1sut 1
56 1 . . . . . . 2.400 2.940 parsed_1sut 1
57 1 . . . . . . 2.480 3.040 parsed_1sut 1
58 1 . . . . . . 2.230 2.730 parsed_1sut 1
59 1 . . . . . . 2.480 3.040 parsed_1sut 1
60 1 . . . . . . 2.230 2.730 parsed_1sut 1
61 1 . . . . . . 2.390 2.920 parsed_1sut 1
62 1 . . . . . . 2.390 2.920 parsed_1sut 1
63 1 . . . . . . 2.850 3.490 parsed_1sut 1
64 1 . . . . . . 2.570 3.140 parsed_1sut 1
65 1 . . . . . . 2.570 3.140 parsed_1sut 1
66 1 . . . . . . 2.420 2.960 parsed_1sut 1
67 1 . . . . . . 1.990 2.430 parsed_1sut 1
68 1 . . . . . . 2.530 3.090 parsed_1sut 1
69 1 . . . . . . 2.570 3.140 parsed_1sut 1
70 1 . . . . . . 2.750 3.360 parsed_1sut 1
71 1 . . . . . . 2.420 2.960 parsed_1sut 1
72 1 . . . . . . 2.520 3.080 parsed_1sut 1
73 1 . . . . . . 3.050 3.730 parsed_1sut 1
74 1 . . . . . . 2.700 3.300 parsed_1sut 1
75 1 . . . . . . 1.880 2.300 parsed_1sut 1
76 1 . . . . . . 2.750 3.370 parsed_1sut 1
77 1 . . . . . . 2.210 2.710 parsed_1sut 1
78 1 . . . . . . 2.950 3.610 parsed_1sut 1
79 1 . . . . . . 2.880 3.520 parsed_1sut 1
80 1 . . . . . . 2.880 3.520 parsed_1sut 1
81 1 . . . . . . 2.910 3.550 parsed_1sut 1
82 1 . . . . . . 2.880 3.520 parsed_1sut 1
83 1 . . . . . . 2.230 2.730 parsed_1sut 1
84 1 . . . . . . 2.910 3.550 parsed_1sut 1
85 1 . . . . . . 3.400 4.160 parsed_1sut 1
86 1 . . . . . . 2.920 3.560 parsed_1sut 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
;
BIOSYM restraint 1
remote_prochiral_center
chiral
distance
;
1 1 7 9 parsed_1sut 1
stop_
save_
save_MR_file_comment_3
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1sut
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 3
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
!
#mixing_times
2.50000E-02 1.000000E-01 1.500000E-01
!
;
save_
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