NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | item_count |
|
|
35047 |
1kvg   |
cing | 2-parsed | STAR | entry | full | 107 |
data_1kvg_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1kvg
_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_1kvg 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1kvg
_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 1kvg "Master copy" parsed_1kvg
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1kvg
_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 1kvg.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1kvg 1
1 1kvg.mr . . DISCOVER 2 stereochemistry chirality "Not applicable" 0 parsed_1kvg 1
1 1kvg.mr . . DISCOVER 3 distance NOE simple 73 parsed_1kvg 1
1 1kvg.mr . . DISCOVER 4 "dihedral angle" "Not applicable" "Not applicable" 34 parsed_1kvg 1
1 1kvg.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1kvg 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_1kvg
_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 25-JAN-02 1KVG
*TITLE EPO-3 BETA HAIRPIN PEPTIDE
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: PROTEIN: EPO-3 RECEPTOR AGONIST;
*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. IT
*SOURCE 4 IS A NOVEL SEQUENCE DERIVED FROM PHAGE-DISPLAY SELECTION.
*KEYWDS BETA HAIRPIN PEPTIDE
*EXPDTA NMR, 20 STRUCTURES
*AUTHOR N.J.SKELTON, S.RUSSELL, F.DE SAUVAGE, A.G.COCHRAN
*REVDAT 1 06-MAR-02 1KVG 0
!BIOSYM restraint 1
!
!
;
save_
save_Discover_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1kvg
_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_1kvg 1
2 1 . . . parsed_1kvg 1
3 1 . . . parsed_1kvg 1
4 1 . . . parsed_1kvg 1
5 1 . . . parsed_1kvg 1
6 1 . . . parsed_1kvg 1
7 1 . . . parsed_1kvg 1
8 1 . . . parsed_1kvg 1
9 1 . . . parsed_1kvg 1
10 1 . . . parsed_1kvg 1
11 1 . . . parsed_1kvg 1
12 1 . . . parsed_1kvg 1
13 1 . . . parsed_1kvg 1
14 1 . . . parsed_1kvg 1
15 1 . . . parsed_1kvg 1
16 1 . . . parsed_1kvg 1
17 1 . . . parsed_1kvg 1
18 1 . . . parsed_1kvg 1
19 1 . . . parsed_1kvg 1
20 1 . . . parsed_1kvg 1
21 1 . . . parsed_1kvg 1
22 1 . . . parsed_1kvg 1
23 1 . . . parsed_1kvg 1
24 1 . . . parsed_1kvg 1
25 1 . . . parsed_1kvg 1
26 1 . . . parsed_1kvg 1
27 1 . . . parsed_1kvg 1
28 1 . . . parsed_1kvg 1
29 1 . . . parsed_1kvg 1
30 1 . . . parsed_1kvg 1
31 1 . . . parsed_1kvg 1
32 1 . . . parsed_1kvg 1
33 1 . . . parsed_1kvg 1
34 1 . . . parsed_1kvg 1
35 1 . . . parsed_1kvg 1
36 1 . . . parsed_1kvg 1
37 1 . . . parsed_1kvg 1
38 1 . . . parsed_1kvg 1
39 1 . . . parsed_1kvg 1
40 1 . . . parsed_1kvg 1
41 1 . . . parsed_1kvg 1
42 1 . . . parsed_1kvg 1
43 1 . . . parsed_1kvg 1
44 1 . . . parsed_1kvg 1
45 1 . . . parsed_1kvg 1
46 1 . . . parsed_1kvg 1
47 1 . . . parsed_1kvg 1
48 1 . . . parsed_1kvg 1
49 1 . . . parsed_1kvg 1
50 1 . . . parsed_1kvg 1
51 1 . . . parsed_1kvg 1
52 1 . . . parsed_1kvg 1
53 1 . . . parsed_1kvg 1
54 1 . . . parsed_1kvg 1
55 1 . . . parsed_1kvg 1
56 1 . . . parsed_1kvg 1
57 1 . . . parsed_1kvg 1
58 1 . . . parsed_1kvg 1
59 1 . . . parsed_1kvg 1
60 1 . . . parsed_1kvg 1
61 1 . . . parsed_1kvg 1
62 1 . . . parsed_1kvg 1
63 1 . . . parsed_1kvg 1
64 1 . . . parsed_1kvg 1
65 1 . . . parsed_1kvg 1
66 1 . . . parsed_1kvg 1
67 1 . . . parsed_1kvg 1
68 1 . . . parsed_1kvg 1
69 1 . . . parsed_1kvg 1
70 1 . . . parsed_1kvg 1
71 1 . . . parsed_1kvg 1
72 1 . . . parsed_1kvg 1
73 1 . . . parsed_1kvg 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 2 CYS HA parsed_1kvg 1
1 1 2 . . . . . . . . 1 11 CYS HA parsed_1kvg 1
2 1 1 . . . . . . . . 1 2 CYS HBR parsed_1kvg 1
2 1 2 . . . . . . . . 1 11 CYS HA parsed_1kvg 1
3 1 1 . . . . . . . . 1 3 HIS HD2 parsed_1kvg 1
3 1 2 . . . . . . . . 1 5 GLY HAR parsed_1kvg 1
4 1 1 . . . . . . . . 1 3 HIS HD2 parsed_1kvg 1
4 1 2 . . . . . . . . 1 5 GLY HAS parsed_1kvg 1
5 1 1 . . . . . . . . 1 3 HIS HD2 parsed_1kvg 1
5 1 2 . . . . . . . . 1 10 VAL HG1* parsed_1kvg 1
6 1 1 . . . . . . . . 1 3 HIS HD2 parsed_1kvg 1
6 1 2 . . . . . . . . 1 10 VAL HG2* parsed_1kvg 1
7 1 1 . . . . . . . . 1 3 HIS HE1 parsed_1kvg 1
7 1 2 . . . . . . . . 1 10 VAL HB parsed_1kvg 1
8 1 1 . . . . . . . . 1 3 HIS HE1 parsed_1kvg 1
8 1 2 . . . . . . . . 1 10 VAL HG1* parsed_1kvg 1
9 1 1 . . . . . . . . 1 3 HIS HE1 parsed_1kvg 1
9 1 2 . . . . . . . . 1 10 VAL HG2* parsed_1kvg 1
10 1 1 . . . . . . . . 1 3 HIS HN parsed_1kvg 1
10 1 2 . . . . . . . . 1 2 CYS HA parsed_1kvg 1
11 1 1 . . . . . . . . 1 3 HIS HN parsed_1kvg 1
11 1 2 . . . . . . . . 1 2 CYS HBR parsed_1kvg 1
12 1 1 . . . . . . . . 1 3 HIS HN parsed_1kvg 1
12 1 2 . . . . . . . . 1 3 HIS HA parsed_1kvg 1
13 1 1 . . . . . . . . 1 3 HIS HN parsed_1kvg 1
13 1 2 . . . . . . . . 1 3 HIS HD2 parsed_1kvg 1
14 1 1 . . . . . . . . 1 3 HIS HN parsed_1kvg 1
14 1 2 . . . . . . . . 1 9 TRP HE3 parsed_1kvg 1
15 1 1 . . . . . . . . 1 3 HIS HN parsed_1kvg 1
15 1 2 . . . . . . . . 1 9 TRP HZ3 parsed_1kvg 1
16 1 1 . . . . . . . . 1 3 HIS HN parsed_1kvg 1
16 1 2 . . . . . . . . 1 10 VAL HB parsed_1kvg 1
17 1 1 . . . . . . . . 1 3 HIS HN parsed_1kvg 1
17 1 2 . . . . . . . . 1 10 VAL HG1* parsed_1kvg 1
18 1 1 . . . . . . . . 1 3 HIS HN parsed_1kvg 1
18 1 2 . . . . . . . . 1 10 VAL HG2* parsed_1kvg 1
19 1 1 . . . . . . . . 1 4 PHE HA parsed_1kvg 1
19 1 2 . . . . . . . . 1 9 TRP HA parsed_1kvg 1
20 1 1 . . . . . . . . 1 4 PHE HN parsed_1kvg 1
20 1 2 . . . . . . . . 1 3 HIS HD2 parsed_1kvg 1
21 1 1 . . . . . . . . 1 4 PHE HN parsed_1kvg 1
21 1 2 . . . . . . . . 1 4 PHE HA parsed_1kvg 1
22 1 1 . . . . . . . . 1 4 PHE HN parsed_1kvg 1
22 1 2 . . . . . . . . 1 9 TRP HE3 parsed_1kvg 1
23 1 1 . . . . . . . . 1 4 PHE HN parsed_1kvg 1
23 1 2 . . . . . . . . 1 9 TRP HZ3 parsed_1kvg 1
24 1 1 . . . . . . . . 1 5 GLY HAR parsed_1kvg 1
24 1 2 . . . . . . . . 1 6 PRO HDR parsed_1kvg 1
25 1 1 . . . . . . . . 1 5 GLY HAR parsed_1kvg 1
25 1 2 . . . . . . . . 1 6 PRO HDS parsed_1kvg 1
26 1 1 . . . . . . . . 1 5 GLY HAS parsed_1kvg 1
26 1 2 . . . . . . . . 1 6 PRO HDR parsed_1kvg 1
27 1 1 . . . . . . . . 1 5 GLY HAS parsed_1kvg 1
27 1 2 . . . . . . . . 1 6 PRO HDS parsed_1kvg 1
28 1 1 . . . . . . . . 1 5 GLY HAS parsed_1kvg 1
28 1 2 . . . . . . . . 1 10 VAL HG* parsed_1kvg 1
29 1 1 . . . . . . . . 1 5 GLY HN parsed_1kvg 1
29 1 2 . . . . . . . . 1 4 PHE HA parsed_1kvg 1
30 1 1 . . . . . . . . 1 5 GLY HN parsed_1kvg 1
30 1 2 . . . . . . . . 1 9 TRP HA parsed_1kvg 1
31 1 1 . . . . . . . . 1 5 GLY HN parsed_1kvg 1
31 1 2 . . . . . . . . 1 10 VAL HG1* parsed_1kvg 1
32 1 1 . . . . . . . . 1 5 GLY HN parsed_1kvg 1
32 1 2 . . . . . . . . 1 10 VAL HG2* parsed_1kvg 1
33 1 1 . . . . . . . . 1 7 LEU HN parsed_1kvg 1
33 1 2 . . . . . . . . 1 5 GLY HAS parsed_1kvg 1
34 1 1 . . . . . . . . 1 7 LEU HN parsed_1kvg 1
34 1 2 . . . . . . . . 1 8 GLY HN parsed_1kvg 1
35 1 1 . . . . . . . . 1 7 LEU HN parsed_1kvg 1
35 1 2 . . . . . . . . 1 7 LEU HA parsed_1kvg 1
36 1 1 . . . . . . . . 1 7 LEU HN parsed_1kvg 1
36 1 2 . . . . . . . . 1 7 LEU HD1* parsed_1kvg 1
37 1 1 . . . . . . . . 1 7 LEU HN parsed_1kvg 1
37 1 2 . . . . . . . . 1 7 LEU HD2* parsed_1kvg 1
38 1 1 . . . . . . . . 1 7 LEU HN parsed_1kvg 1
38 1 2 . . . . . . . . 1 7 LEU HG parsed_1kvg 1
39 1 1 . . . . . . . . 1 7 LEU HN parsed_1kvg 1
39 1 2 . . . . . . . . 1 6 PRO HBR parsed_1kvg 1
40 1 1 . . . . . . . . 1 7 LEU HN parsed_1kvg 1
40 1 2 . . . . . . . . 1 6 PRO HDR parsed_1kvg 1
41 1 1 . . . . . . . . 1 7 LEU HN parsed_1kvg 1
41 1 2 . . . . . . . . 1 6 PRO HDS parsed_1kvg 1
42 1 1 . . . . . . . . 1 8 GLY HN parsed_1kvg 1
42 1 2 . . . . . . . . 1 5 GLY HN parsed_1kvg 1
43 1 1 . . . . . . . . 1 8 GLY HN parsed_1kvg 1
43 1 2 . . . . . . . . 1 8 GLY HAR parsed_1kvg 1
44 1 1 . . . . . . . . 1 8 GLY HN parsed_1kvg 1
44 1 2 . . . . . . . . 1 6 PRO HA parsed_1kvg 1
45 1 1 . . . . . . . . 1 9 TRP HE3 parsed_1kvg 1
45 1 2 . . . . . . . . 1 4 PHE HA parsed_1kvg 1
46 1 1 . . . . . . . . 1 9 TRP HN parsed_1kvg 1
46 1 2 . . . . . . . . 1 8 GLY HAS parsed_1kvg 1
47 1 1 . . . . . . . . 1 9 TRP HN parsed_1kvg 1
47 1 2 . . . . . . . . 1 9 TRP HA parsed_1kvg 1
48 1 1 . . . . . . . . 1 9 TRP HN parsed_1kvg 1
48 1 2 . . . . . . . . 1 9 TRP HD1 parsed_1kvg 1
49 1 1 . . . . . . . . 1 9 TRP HZ3 parsed_1kvg 1
49 1 2 . . . . . . . . 1 4 PHE HA parsed_1kvg 1
50 1 1 . . . . . . . . 1 10 VAL HN parsed_1kvg 1
50 1 2 . . . . . . . . 1 2 CYS HBR parsed_1kvg 1
51 1 1 . . . . . . . . 1 10 VAL HN parsed_1kvg 1
51 1 2 . . . . . . . . 1 3 HIS HN parsed_1kvg 1
52 1 1 . . . . . . . . 1 10 VAL HN parsed_1kvg 1
52 1 2 . . . . . . . . 1 4 PHE HA parsed_1kvg 1
53 1 1 . . . . . . . . 1 10 VAL HN parsed_1kvg 1
53 1 2 . . . . . . . . 1 9 TRP HA parsed_1kvg 1
54 1 1 . . . . . . . . 1 10 VAL HN parsed_1kvg 1
54 1 2 . . . . . . . . 1 9 TRP HE3 parsed_1kvg 1
55 1 1 . . . . . . . . 1 10 VAL HN parsed_1kvg 1
55 1 2 . . . . . . . . 1 10 VAL HA parsed_1kvg 1
56 1 1 . . . . . . . . 1 10 VAL HN parsed_1kvg 1
56 1 2 . . . . . . . . 1 10 VAL HB parsed_1kvg 1
57 1 1 . . . . . . . . 1 11 CYS HN parsed_1kvg 1
57 1 2 . . . . . . . . 1 11 CYS HA parsed_1kvg 1
58 1 1 . . . . . . . . 1 11 CYS HN parsed_1kvg 1
58 1 2 . . . . . . . . 1 10 VAL HA parsed_1kvg 1
59 1 1 . . . . . . . . 1 11 CYS HN parsed_1kvg 1
59 1 2 . . . . . . . . 1 10 VAL HG1* parsed_1kvg 1
60 1 1 . . . . . . . . 1 11 CYS HN parsed_1kvg 1
60 1 2 . . . . . . . . 1 10 VAL HG2* parsed_1kvg 1
61 1 1 . . . . . . . . 1 12 LYS HN parsed_1kvg 1
61 1 2 . . . . . . . . 1 11 CYS HA parsed_1kvg 1
62 1 1 . . . . . . . . 1 12 LYS HN parsed_1kvg 1
62 1 2 . . . . . . . . 1 12 LYS HA parsed_1kvg 1
63 1 1 . . . . . . . . 1 12 LYS HN parsed_1kvg 1
63 1 2 . . . . . . . . 1 13 NH2 HN2 parsed_1kvg 1
64 1 1 . . . . . . . . 1 12 LYS HN parsed_1kvg 1
64 1 2 . . . . . . . . 1 10 VAL HG* parsed_1kvg 1
65 1 1 . . . . . . . . 1 13 NH2 HN2 parsed_1kvg 1
65 1 2 . . . . . . . . 1 12 LYS HA parsed_1kvg 1
66 1 1 . . . . . . . . 1 13 NH2 HN2 parsed_1kvg 1
66 1 2 . . . . . . . . 1 12 LYS HB1 parsed_1kvg 1
67 1 1 . . . . . . . . 1 13 NH2 HN2 parsed_1kvg 1
67 1 2 . . . . . . . . 1 12 LYS HB2 parsed_1kvg 1
68 1 1 . . . . . . . . 1 4 PHE HD* parsed_1kvg 1
68 1 2 . . . . . . . . 1 8 GLY HAR parsed_1kvg 1
69 1 1 . . . . . . . . 1 4 PHE HD* parsed_1kvg 1
69 1 2 . . . . . . . . 1 9 TRP HA parsed_1kvg 1
70 1 1 . . . . . . . . 1 4 PHE HN parsed_1kvg 1
70 1 2 . . . . . . . . 1 3 HIS HB* parsed_1kvg 1
71 1 1 . . . . . . . . 1 12 LYS HN parsed_1kvg 1
71 1 2 . . . . . . . . 1 12 LYS HD* parsed_1kvg 1
72 1 1 . . . . . . . . 1 12 LYS HN parsed_1kvg 1
72 1 2 . . . . . . . . 1 12 LYS HG* parsed_1kvg 1
73 1 1 . . . . . . . . 1 13 NH2 HN2 parsed_1kvg 1
73 1 2 . . . . . . . . 1 12 LYS HG* parsed_1kvg 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 . . . . . 3.000 -1.000 3.000 parsed_1kvg 1
2 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
3 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
4 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
5 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
6 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
7 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
8 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
9 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
10 1 . . . . . 3.000 -1.000 3.000 parsed_1kvg 1
11 1 . . . . . 4.400 -1.000 4.400 parsed_1kvg 1
12 1 . . . . . 4.400 -1.000 4.400 parsed_1kvg 1
13 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
14 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
15 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
16 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
17 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
18 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
19 1 . . . . . 3.000 -1.000 3.000 parsed_1kvg 1
20 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
21 1 . . . . . 4.400 -1.000 4.400 parsed_1kvg 1
22 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
23 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
24 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
25 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
26 1 . . . . . 4.400 -1.000 4.400 parsed_1kvg 1
27 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
28 1 . . . . . 5.500 -1.000 8.300 parsed_1kvg 1
29 1 . . . . . 3.500 -1.000 3.500 parsed_1kvg 1
30 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
31 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
32 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
33 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
34 1 . . . . . 3.500 -1.000 3.500 parsed_1kvg 1
35 1 . . . . . 4.400 -1.000 4.400 parsed_1kvg 1
36 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
37 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
38 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
39 1 . . . . . 4.400 -1.000 4.400 parsed_1kvg 1
40 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
41 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
42 1 . . . . . 4.400 -1.000 4.400 parsed_1kvg 1
43 1 . . . . . 3.000 -1.000 3.000 parsed_1kvg 1
44 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
45 1 . . . . . 4.400 -1.000 4.400 parsed_1kvg 1
46 1 . . . . . 3.000 -1.000 3.000 parsed_1kvg 1
47 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
48 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
49 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
50 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
51 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
52 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
53 1 . . . . . 3.500 -1.000 3.500 parsed_1kvg 1
54 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
55 1 . . . . . 4.400 -1.000 4.400 parsed_1kvg 1
56 1 . . . . . 3.500 -1.000 3.500 parsed_1kvg 1
57 1 . . . . . 4.400 -1.000 4.400 parsed_1kvg 1
58 1 . . . . . 3.000 -1.000 3.000 parsed_1kvg 1
59 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
60 1 . . . . . 5.500 -1.000 6.500 parsed_1kvg 1
61 1 . . . . . 3.000 -1.000 3.000 parsed_1kvg 1
62 1 . . . . . 4.400 -1.000 4.400 parsed_1kvg 1
63 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
64 1 . . . . . 5.500 -1.000 8.300 parsed_1kvg 1
65 1 . . . . . 3.000 -1.000 3.000 parsed_1kvg 1
66 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
67 1 . . . . . 5.500 -1.000 5.500 parsed_1kvg 1
68 1 . . . . . . -1.000 5.500 parsed_1kvg 1
69 1 . . . . . . -1.000 5.500 parsed_1kvg 1
70 1 . . . . . . -1.000 4.400 parsed_1kvg 1
71 1 . . . . . . -1.000 5.500 parsed_1kvg 1
72 1 . . . . . . -1.000 5.500 parsed_1kvg 1
73 1 . . . . . . -1.000 5.500 parsed_1kvg 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
center averaged distance restraints
;
1 1 2 37 parsed_1kvg 1
2 "h150 63 S_AA" 3 83 3 100 parsed_1kvg 1
3 "h150 170 S_RA" 4 83 4 100 parsed_1kvg 1
4 "h150 197 S_AR" 5 83 5 100 parsed_1kvg 1
5 "h150 196 S_AS" 6 83 6 100 parsed_1kvg 1
6 "h150 126 S_A1" 7 83 7 100 parsed_1kvg 1
7 "h150 125 S_A2" 8 83 8 100 parsed_1kvg 1
8 "h150 109 S_AA" 9 83 9 100 parsed_1kvg 1
9 "h150 116 S_A1" 10 83 10 100 parsed_1kvg 1
10 "h150 115 S_A2" 11 83 11 100 parsed_1kvg 1
11 "h150 42 S_AA" 12 83 12 100 parsed_1kvg 1
12 "h150 104 S_AR" 13 83 13 100 parsed_1kvg 1
13 "h150 9 S_AA" 14 83 14 100 parsed_1kvg 1
14 "h150 89 S_AA" 15 83 15 100 parsed_1kvg 1
15 "h150 94 S_AA" 16 83 16 100 parsed_1kvg 1
16 "h150 93 S_AA" 17 83 17 100 parsed_1kvg 1
17 "h150 105 S_AA" 18 83 18 100 parsed_1kvg 1
18 "h150 113 S_A1" 19 83 19 100 parsed_1kvg 1
19 "h150 114 S_A2" 20 83 20 100 parsed_1kvg 1
20 "h150 64 S_AA" 21 83 21 100 parsed_1kvg 1
21 "h150 200 S_AA" 22 83 22 100 parsed_1kvg 1
22 "h150 7 S_AA" 23 83 23 100 parsed_1kvg 1
23 "h150 96 S_AA" 24 83 24 100 parsed_1kvg 1
24 "h150 97 S_AA" 25 83 25 100 parsed_1kvg 1
25 "h150 172 S_RR" 26 83 26 100 parsed_1kvg 1
26 "h150 173 S_RS" 27 83 27 100 parsed_1kvg 1
27 "h150 171 S_SR" 28 83 28 100 parsed_1kvg 1
28 "h150 174 S_SS" 29 83 29 100 parsed_1kvg 1
29 "h150 186 S_S1" 30 83 30 100 parsed_1kvg 1
30 "h150 52 S_AA" 31 83 31 100 parsed_1kvg 1
31 "h150 60 S_AA" 32 83 32 100 parsed_1kvg 1
32 "h150 124 S_A1" 33 83 33 100 parsed_1kvg 1
33 "h150 123 S_A2" 34 83 34 100 parsed_1kvg 1
34 "h150 49 S_AS" 35 83 35 100 parsed_1kvg 1
35 "h150 87 S_AA" 36 83 36 100 parsed_1kvg 1
36 "h150 2 S_AA" 37 83 37 100 parsed_1kvg 1
37 "h150 32 S_A1" 38 83 38 100 parsed_1kvg 1
38 "h150 31 S_A2" 39 83 39 100 parsed_1kvg 1
39 "h150 37 S_AA" 40 83 40 100 parsed_1kvg 1
40 "h150 108 S_AR" 41 83 41 100 parsed_1kvg 1
41 "h150 51 S_AR" 42 83 42 100 parsed_1kvg 1
42 "h150 50 S_AS" 43 83 43 100 parsed_1kvg 1
43 "h150 62 S_AA" 44 83 44 100 parsed_1kvg 1
44 "h150 12 S_AR" 45 83 45 100 parsed_1kvg 1
45 "h150 47 S_AA" 46 83 46 100 parsed_1kvg 1
46 "h150 146 S_AA" 47 83 47 100 parsed_1kvg 1
47 "h150 44 S_AS" 48 83 48 100 parsed_1kvg 1
48 "h150 1 S_AA" 49 83 49 100 parsed_1kvg 1
49 "h150 88 S_AA" 50 83 50 100 parsed_1kvg 1
50 "h150 145 S_AA" 51 83 51 100 parsed_1kvg 1
51 "h150 106 S_AR" 52 83 52 100 parsed_1kvg 1
52 "h150 61 S_AA" 53 83 53 100 parsed_1kvg 1
53 "h150 59 S_AA" 54 83 54 100 parsed_1kvg 1
54 "h150 43 S_AA" 55 83 55 100 parsed_1kvg 1
55 "h150 95 S_AA" 56 83 56 100 parsed_1kvg 1
56 "h150 3 S_AA" 57 83 57 100 parsed_1kvg 1
57 "h150 35 S_AA" 58 83 58 100 parsed_1kvg 1
58 "h150 8 S_AA" 59 83 59 100 parsed_1kvg 1
59 "h150 40 S_AA" 60 83 60 100 parsed_1kvg 1
60 "h150 112 S_A1" 61 83 61 100 parsed_1kvg 1
61 "h150 111 S_A2" 62 83 62 100 parsed_1kvg 1
62 "h150 41 S_AA" 63 83 63 100 parsed_1kvg 1
63 "h150 10 S_AA" 64 83 64 100 parsed_1kvg 1
64 "h150 130 S_AA" 65 83 65 100 parsed_1kvg 1
65 "h150 117 S_A2" 66 83 66 100 parsed_1kvg 1
66 "h150 69 S_AA" 67 83 67 100 parsed_1kvg 1
67 "h150 127 S_A1" 68 83 68 100 parsed_1kvg 1
68
;
h150 128 S_A2
NOE_distance_overlapped
1/6r averaged distance restraints
;
69 83 73 1 parsed_1kvg 1
69 "h150 155 S_PR" 74 83 74 100 parsed_1kvg 1
70 "h150 144 S_PA" 75 83 75 100 parsed_1kvg 1
71 "h150 53 S_AQ" 76 83 76 100 parsed_1kvg 1
72 "h150 27 S_AQ" 77 83 77 100 parsed_1kvg 1
73 "h150 28 S_AQ" 78 83 78 100 parsed_1kvg 1
stop_
save_
save_Discover_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1kvg
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . 1 1 SERN C 1 2 CYS N 1 2 CYS CA 1 2 CYS C parsed_1kvg 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . 1 2 CYS C 1 3 HIS N 1 3 HIS CA 1 3 HIS C parsed_1kvg 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . 1 3 HIS C 1 4 PHE N 1 4 PHE CA 1 4 PHE C parsed_1kvg 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . 1 6 PRO C 1 7 LEU N 1 7 LEU CA 1 7 LEU C parsed_1kvg 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1.0 120.0 . 1 7 LEU C 1 8 GLY N 1 8 GLY CA 1 8 GLY C parsed_1kvg 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -40.0 . 1 8 GLY C 1 9 TRP N 1 9 TRP CA 1 9 TRP C parsed_1kvg 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . 1 9 TRP C 1 10 VAL N 1 10 VAL CA 1 10 VAL C parsed_1kvg 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . 1 10 VAL C 1 11 CYS N 1 11 CYS CA 1 11 CYS C parsed_1kvg 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . 1 11 CYS C 1 12 LYS N 1 12 LYS CA 1 12 LYS C parsed_1kvg 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . 1 2 CYS N 1 2 CYS CA 1 2 CYS CB 1 2 CYS SG parsed_1kvg 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . 1 7 LEU N 1 7 LEU CA 1 7 LEU CB 1 7 LEU CG parsed_1kvg 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . 1 11 CYS N 1 11 CYS CA 1 11 CYS CB 1 11 CYS SG parsed_1kvg 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 -30.0 . 1 4 PHE N 1 4 PHE CA 1 4 PHE CB 1 4 PHE CG parsed_1kvg 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 1 SERN CA 1 1 SERN C 1 2 CYS N 1 2 CYS CA parsed_1kvg 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 1 SERN O 1 1 SERN C 1 2 CYS N 1 2 CYS HN parsed_1kvg 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 2 CYS CA 1 2 CYS C 1 3 HIS N 1 3 HIS CA parsed_1kvg 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 2 CYS O 1 2 CYS C 1 3 HIS N 1 3 HIS HN parsed_1kvg 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 3 HIS CA 1 3 HIS C 1 4 PHE N 1 4 PHE CA parsed_1kvg 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 3 HIS O 1 3 HIS C 1 4 PHE N 1 4 PHE HN parsed_1kvg 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 4 PHE CA 1 4 PHE C 1 5 GLY N 1 5 GLY CA parsed_1kvg 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 4 PHE O 1 4 PHE C 1 5 GLY N 1 5 GLY HN parsed_1kvg 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 5 GLY CA 1 5 GLY C 1 6 PRO N 1 6 PRO CA parsed_1kvg 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 6 PRO CA 1 6 PRO C 1 7 LEU N 1 7 LEU CA parsed_1kvg 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 6 PRO O 1 6 PRO C 1 7 LEU N 1 7 LEU HN parsed_1kvg 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 7 LEU CA 1 7 LEU C 1 8 GLY N 1 8 GLY CA parsed_1kvg 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 7 LEU O 1 7 LEU C 1 8 GLY N 1 8 GLY HN parsed_1kvg 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 8 GLY CA 1 8 GLY C 1 9 TRP N 1 9 TRP CA parsed_1kvg 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 8 GLY O 1 8 GLY C 1 9 TRP N 1 9 TRP HN parsed_1kvg 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 9 TRP CA 1 9 TRP C 1 10 VAL N 1 10 VAL CA parsed_1kvg 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 9 TRP O 1 9 TRP C 1 10 VAL N 1 10 VAL HN parsed_1kvg 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 10 VAL CA 1 10 VAL C 1 11 CYS N 1 11 CYS CA parsed_1kvg 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 10 VAL O 1 10 VAL C 1 11 CYS N 1 11 CYS HN parsed_1kvg 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 11 CYS CA 1 11 CYS C 1 12 LYS N 1 12 LYS CA parsed_1kvg 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 -170.0 . 1 11 CYS O 1 11 CYS C 1 12 LYS N 1 12 LYS HN parsed_1kvg 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
phi based on 3J(HN-HA)
;
1 1 2 24 parsed_1kvg 1
2 "chi-1 based on 3J(HA-HB)" 12 1 13 26 parsed_1kvg 1
3 "peptide bond planarity" 18 1 19 24 parsed_1kvg 1
stop_
save_
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