NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
33421 |
1i98   |
5020 | cing | 2-parsed | STAR | entry | full | 78 |
data_1i98_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1i98
_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_1i98 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1i98
_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 1i98 "Master copy" parsed_1i98
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1i98
_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 1i98.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1i98 1
1 1i98.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 2 parsed_1i98 1
1 1i98.mr . . XPLOR/CNS 3 distance NOE simple 66 parsed_1i98 1
1 1i98.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 10 parsed_1i98 1
1 1i98.mr . . XPLOR/CNS 5 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1i98 1
1 1i98.mr . . XPLOR/CNS 6 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1i98 1
1 1i98.mr . . XPLOR/CNS 7 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1i98 1
1 1i98.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1i98 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_1i98
_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 CELL ADHESION 18-MAR-01 1I98
*TITLE NMR ENSEMBLE OF ION-SELECTIVE LIGAND D18 FOR PLATELET
*TITLE 2 INTEGRIN ALPHAIIB-BETA3
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: ION-SELECTIVE LIGAND D18;
*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:
*SOURCE 4 COMMERCIAL SOLID PHASE WITH CYCLIZATION WITH SELECTIVE
*SOURCE 5 DISULPHIDE OXIDATION.
*KEYWDS INTEGRIN, RGD
*EXPDTA NMR, 15 STRUCTURES
*AUTHOR J.W.SMITH, H.LE CALVEZ, L.PARRA-GESSERT, N.E.PREECE, X.JIA,
*AUTHOR 2 N.ASSA-MUNT
*REVDAT 1 10-JUL-02 1I98 0
;
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1i98
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_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_1i98 1
2 1 . . . parsed_1i98 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 . . . . . . . . . 8 . HN parsed_1i98 1
1 1 2 . . . . . . . . . 5 . O parsed_1i98 1
2 1 1 . . . . . . . . . 8 . N parsed_1i98 1
2 1 2 . . . . . . . . . 5 . O parsed_1i98 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 . . . . . 2.30 1.50 2.30 parsed_1i98 1
2 1 . . . . . 3.30 2.50 3.30 parsed_1i98 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
;
D18 at 5 deg/H2O NOEs
inters
;
2 1 5 2 parsed_1i98 1
2 hbond 6 67 6 74 parsed_1i98 1
3 hbond 7 67 7 75 parsed_1i98 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1i98
_Distance_constraint_list.ID 2
_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_1i98 2
2 1 . . . parsed_1i98 2
3 1 . . . parsed_1i98 2
4 1 . . . parsed_1i98 2
5 1 . . . parsed_1i98 2
6 1 . . . parsed_1i98 2
7 1 . . . parsed_1i98 2
8 1 . . . parsed_1i98 2
9 1 . . . parsed_1i98 2
10 1 . . . parsed_1i98 2
11 1 . . . parsed_1i98 2
12 1 . . . parsed_1i98 2
13 1 . . . parsed_1i98 2
14 1 . . . parsed_1i98 2
15 1 . . . parsed_1i98 2
16 1 . . . parsed_1i98 2
17 1 . . . parsed_1i98 2
18 1 . . . parsed_1i98 2
19 1 . . . parsed_1i98 2
20 1 . . . parsed_1i98 2
21 1 . . . parsed_1i98 2
22 1 . . . parsed_1i98 2
23 1 . . . parsed_1i98 2
24 1 . . . parsed_1i98 2
25 1 . . . parsed_1i98 2
26 1 . . . parsed_1i98 2
27 1 . . . parsed_1i98 2
28 1 . . . parsed_1i98 2
29 1 . . . parsed_1i98 2
30 1 . . . parsed_1i98 2
31 1 . . . parsed_1i98 2
32 1 . . . parsed_1i98 2
33 1 . . . parsed_1i98 2
34 1 . . . parsed_1i98 2
35 1 . . . parsed_1i98 2
36 1 . . . parsed_1i98 2
37 1 . . . parsed_1i98 2
38 1 . . . parsed_1i98 2
39 1 . . . parsed_1i98 2
40 1 . . . parsed_1i98 2
41 1 . . . parsed_1i98 2
42 1 . . . parsed_1i98 2
43 1 . . . parsed_1i98 2
44 1 . . . parsed_1i98 2
45 1 . . . parsed_1i98 2
46 1 . . . parsed_1i98 2
47 1 . . . parsed_1i98 2
48 1 . . . parsed_1i98 2
49 1 . . . parsed_1i98 2
50 1 . . . parsed_1i98 2
51 1 . . . parsed_1i98 2
52 1 . . . parsed_1i98 2
53 1 . . . parsed_1i98 2
54 1 . . . parsed_1i98 2
55 1 . . . parsed_1i98 2
56 1 . . . parsed_1i98 2
57 1 . . . parsed_1i98 2
58 1 . . . parsed_1i98 2
59 1 . . . parsed_1i98 2
60 1 . . . parsed_1i98 2
61 1 . . . parsed_1i98 2
62 1 . . . parsed_1i98 2
63 1 . . . parsed_1i98 2
64 1 . . . parsed_1i98 2
65 1 . . . parsed_1i98 2
66 1 . . . parsed_1i98 2
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 . HA* parsed_1i98 2
1 1 2 . . . . . . . . . 2 . HN parsed_1i98 2
2 1 1 . . . . . . . . . 1 . HA* parsed_1i98 2
2 1 2 . . . . . . . . . 12 . HN parsed_1i98 2
3 1 1 . . . . . . . . . 1 . HA* parsed_1i98 2
3 1 2 . . . . . . . . . 3 . HN parsed_1i98 2
4 1 1 . . . . . . . . . 3 . HN parsed_1i98 2
4 1 2 . . . . . . . . . 2 . HB* parsed_1i98 2
5 1 1 . . . . . . . . . 3 . HN parsed_1i98 2
5 1 2 . . . . . . . . . 2 . HA parsed_1i98 2
6 1 1 . . . . . . . . . 3 . HN parsed_1i98 2
6 1 2 . . . . . . . . . 4 . HN parsed_1i98 2
7 1 1 . . . . . . . . . 3 . HN parsed_1i98 2
7 1 2 . . . . . . . . . 5 . HN parsed_1i98 2
8 1 1 . . . . . . . . . 3 . HN parsed_1i98 2
8 1 2 . . . . . . . . . 5 . HB* parsed_1i98 2
9 1 1 . . . . . . . . . 4 . HN parsed_1i98 2
9 1 2 . . . . . . . . . 5 . HD2* parsed_1i98 2
10 1 1 . . . . . . . . . 4 . HN parsed_1i98 2
10 1 2 . . . . . . . . . 5 . HN parsed_1i98 2
11 1 1 . . . . . . . . . 5 . HD1* parsed_1i98 2
11 1 2 . . . . . . . . . 9 . HZ2 parsed_1i98 2
12 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
12 1 2 . . . . . . . . . 6 . HN parsed_1i98 2
13 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
13 1 2 . . . . . . . . . 4 . HA parsed_1i98 2
14 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
14 1 2 . . . . . . . . . 4 . HB* parsed_1i98 2
15 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
15 1 2 . . . . . . . . . 4 . HD1 parsed_1i98 2
16 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
16 1 2 . . . . . . . . . 4 . HZ2 parsed_1i98 2
17 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
17 1 2 . . . . . . . . . 9 . HD1 parsed_1i98 2
18 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
18 1 2 . . . . . . . . . 6 . HN parsed_1i98 2
19 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
19 1 2 . . . . . . . . . 4 . HA parsed_1i98 2
20 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
20 1 2 . . . . . . . . . 4 . HB* parsed_1i98 2
21 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
21 1 2 . . . . . . . . . 4 . HD1 parsed_1i98 2
22 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
22 1 2 . . . . . . . . . 4 . HZ2 parsed_1i98 2
23 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
23 1 2 . . . . . . . . . 8 . HB* parsed_1i98 2
24 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
24 1 2 . . . . . . . . . 9 . HZ2 parsed_1i98 2
25 1 1 . . . . . . . . . 6 . HN parsed_1i98 2
25 1 2 . . . . . . . . . 3 . HA parsed_1i98 2
26 1 1 . . . . . . . . . 6 . HN parsed_1i98 2
26 1 2 . . . . . . . . . 5 . HA parsed_1i98 2
27 1 1 . . . . . . . . . 7 . HN parsed_1i98 2
27 1 2 . . . . . . . . . 6 . HA parsed_1i98 2
28 1 1 . . . . . . . . . 8 . HA parsed_1i98 2
28 1 2 . . . . . . . . . 9 . HD1 parsed_1i98 2
29 1 1 . . . . . . . . . 8 . HN parsed_1i98 2
29 1 2 . . . . . . . . . 7 . HA* parsed_1i98 2
30 1 1 . . . . . . . . . 8 . HN parsed_1i98 2
30 1 2 . . . . . . . . . 7 . HA* parsed_1i98 2
31 1 1 . . . . . . . . . 8 . HN parsed_1i98 2
31 1 2 . . . . . . . . . 7 . HN parsed_1i98 2
32 1 1 . . . . . . . . . 8 . HN parsed_1i98 2
32 1 2 . . . . . . . . . 9 . HN parsed_1i98 2
33 1 1 . . . . . . . . . 9 . HN parsed_1i98 2
33 1 2 . . . . . . . . . 8 . HB* parsed_1i98 2
34 1 1 . . . . . . . . . 9 . HZ2 parsed_1i98 2
34 1 2 . . . . . . . . . 7 . HA* parsed_1i98 2
35 1 1 . . . . . . . . . 10 . HN parsed_1i98 2
35 1 2 . . . . . . . . . 11 . HB* parsed_1i98 2
36 1 1 . . . . . . . . . 10 . HN parsed_1i98 2
36 1 2 . . . . . . . . . 11 . HB* parsed_1i98 2
37 1 1 . . . . . . . . . 10 . HN parsed_1i98 2
37 1 2 . . . . . . . . . 11 . HG* parsed_1i98 2
38 1 1 . . . . . . . . . 2 . HN parsed_1i98 2
38 1 2 . . . . . . . . . 2 . HA parsed_1i98 2
39 1 1 . . . . . . . . . 2 . HN parsed_1i98 2
39 1 2 . . . . . . . . . 2 . HB* parsed_1i98 2
40 1 1 . . . . . . . . . 3 . HN parsed_1i98 2
40 1 2 . . . . . . . . . 3 . HA parsed_1i98 2
41 1 1 . . . . . . . . . 3 . HN parsed_1i98 2
41 1 2 . . . . . . . . . 3 . HB* parsed_1i98 2
42 1 1 . . . . . . . . . 3 . HN parsed_1i98 2
42 1 2 . . . . . . . . . 3 . HD* parsed_1i98 2
43 1 1 . . . . . . . . . 3 . HN parsed_1i98 2
43 1 2 . . . . . . . . . 3 . HG* parsed_1i98 2
44 1 1 . . . . . . . . . 4 . HD1 parsed_1i98 2
44 1 2 . . . . . . . . . 4 . HA parsed_1i98 2
45 1 1 . . . . . . . . . 4 . HD1 parsed_1i98 2
45 1 2 . . . . . . . . . 4 . HB* parsed_1i98 2
46 1 1 . . . . . . . . . 4 . HZ2 parsed_1i98 2
46 1 2 . . . . . . . . . 4 . HB* parsed_1i98 2
47 1 1 . . . . . . . . . 4 . HZ2 parsed_1i98 2
47 1 2 . . . . . . . . . 4 . HB* parsed_1i98 2
48 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
48 1 2 . . . . . . . . . 5 . HA parsed_1i98 2
49 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
49 1 2 . . . . . . . . . 5 . HB* parsed_1i98 2
50 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
50 1 2 . . . . . . . . . 5 . HD1* parsed_1i98 2
51 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
51 1 2 . . . . . . . . . 5 . HA parsed_1i98 2
52 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
52 1 2 . . . . . . . . . 5 . HB* parsed_1i98 2
53 1 1 . . . . . . . . . 5 . HN parsed_1i98 2
53 1 2 . . . . . . . . . 5 . HD1* parsed_1i98 2
54 1 1 . . . . . . . . . 6 . HN parsed_1i98 2
54 1 2 . . . . . . . . . 6 . HA parsed_1i98 2
55 1 1 . . . . . . . . . 6 . HN parsed_1i98 2
55 1 2 . . . . . . . . . 6 . HB* parsed_1i98 2
56 1 1 . . . . . . . . . 6 . HN parsed_1i98 2
56 1 2 . . . . . . . . . 6 . HB* parsed_1i98 2
57 1 1 . . . . . . . . . 6 . HN parsed_1i98 2
57 1 2 . . . . . . . . . 6 . HG* parsed_1i98 2
58 1 1 . . . . . . . . . 7 . HN parsed_1i98 2
58 1 2 . . . . . . . . . 7 . HA* parsed_1i98 2
59 1 1 . . . . . . . . . 7 . HN parsed_1i98 2
59 1 2 . . . . . . . . . 7 . HA* parsed_1i98 2
60 1 1 . . . . . . . . . 8 . HN parsed_1i98 2
60 1 2 . . . . . . . . . 8 . HB* parsed_1i98 2
61 1 1 . . . . . . . . . 9 . HD1 parsed_1i98 2
61 1 2 . . . . . . . . . 9 . HA parsed_1i98 2
62 1 1 . . . . . . . . . 9 . HD1 parsed_1i98 2
62 1 2 . . . . . . . . . 9 . HB* parsed_1i98 2
63 1 1 . . . . . . . . . 10 . HN parsed_1i98 2
63 1 2 . . . . . . . . . 10 . HG2 parsed_1i98 2
64 1 1 . . . . . . . . . 11 . HE21 parsed_1i98 2
64 1 2 . . . . . . . . . 11 . HE22 parsed_1i98 2
65 1 1 . . . . . . . . . 11 . HE21 parsed_1i98 2
65 1 2 . . . . . . . . . 11 . HG* parsed_1i98 2
66 1 1 . . . . . . . . . 11 . HN parsed_1i98 2
66 1 2 . . . . . . . . . 11 . HA parsed_1i98 2
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 . . . . . 2.70 1.80 5.10 parsed_1i98 2
2 1 . . . . . 6.00 3.00 8.40 parsed_1i98 2
3 1 . . . . . 6.00 3.00 8.40 parsed_1i98 2
4 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2
5 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2
6 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
7 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
8 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
9 1 . . . . . 2.70 1.80 3.30 parsed_1i98 2
10 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2
11 1 . . . . . 5.00 1.80 7.40 parsed_1i98 2
12 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
13 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2
14 1 . . . . . 6.00 3.00 7.00 parsed_1i98 2
15 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
16 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
17 1 . . . . . 6.00 3.00 6.00 parsed_1i98 2
18 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
19 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2
20 1 . . . . . 6.00 3.00 7.00 parsed_1i98 2
21 1 . . . . . 6.00 2.80 6.00 parsed_1i98 2
22 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
23 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
24 1 . . . . . 6.00 3.00 6.00 parsed_1i98 2
25 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
26 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2
27 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2
28 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
29 1 . . . . . 5.00 1.80 6.00 parsed_1i98 2
30 1 . . . . . 5.00 1.80 6.00 parsed_1i98 2
31 1 . . . . . 5.00 1.80 6.00 parsed_1i98 2
32 1 . . . . . 5.00 1.80 6.00 parsed_1i98 2
33 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2
34 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2
35 1 . . . . . 2.70 1.80 3.70 parsed_1i98 2
36 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2
37 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2
38 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2
39 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2
40 1 . . . . . 6.00 3.00 6.00 parsed_1i98 2
41 1 . . . . . 5.00 1.80 5.60 parsed_1i98 2
42 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
43 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2
44 1 . . . . . 5.00 1.80 5.00 parsed_1i98 2
45 1 . . . . . 2.70 1.80 3.30 parsed_1i98 2
46 1 . . . . . 6.00 3.00 7.00 parsed_1i98 2
47 1 . . . . . 6.00 3.00 7.00 parsed_1i98 2
48 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2
49 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2
50 1 . . . . . 5.00 1.80 7.40 parsed_1i98 2
51 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2
52 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2
53 1 . . . . . 5.00 1.80 7.40 parsed_1i98 2
54 1 . . . . . 3.30 1.80 3.30 parsed_1i98 2
55 1 . . . . . 5.00 1.80 5.60 parsed_1i98 2
56 1 . . . . . 5.00 1.80 5.60 parsed_1i98 2
57 1 . . . . . 5.00 1.80 5.60 parsed_1i98 2
58 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2
59 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2
60 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2
61 1 . . . . . 5.00 1.80 7.40 parsed_1i98 2
62 1 . . . . . 5.00 1.80 7.40 parsed_1i98 2
63 1 . . . . . 3.30 1.80 4.30 parsed_1i98 2
64 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2
65 1 . . . . . 3.30 1.80 3.90 parsed_1i98 2
66 1 . . . . . 2.70 1.80 2.70 parsed_1i98 2
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 Ace_1 1 1 2 7 parsed_1i98 2
2 strong 3 73 3 80 parsed_1i98 2
3 vweak 4 74 4 81 parsed_1i98 2
4
;
vweak
Arg_3
;
5 74 6 7 parsed_1i98 2
5 medium 7 74 7 82 parsed_1i98 2
6 strong 8 72 8 79 parsed_1i98 2
7 weak 9 71 9 77 parsed_1i98 2
8 weak 10 71 10 77 parsed_1i98 2
9
;
weak
Trp_4
;
11 72 12 7 parsed_1i98 2
10 strong 13 74 13 81 parsed_1i98 2
11
;
strong
Leu_5
;
14 72 15 7 parsed_1i98 2
12 weak 16 74 16 80 parsed_1i98 2
13 weak 17 71 17 77 parsed_1i98 2
14 medium 18 71 18 79 parsed_1i98 2
15 vweak 19 72 19 79 parsed_1i98 2
16 weak 20 72 20 78 parsed_1i98 2
17 weak 21 72 21 78 parsed_1i98 2
18 vweak 22 72 22 79 parsed_1i98 2
19 weak 23 71 23 77 parsed_1i98 2
20 medium 24 71 24 79 parsed_1i98 2
21 vweak 25 72 25 79 parsed_1i98 2
22 vweak 26 72 26 79 parsed_1i98 2
23 weak 27 72 27 78 parsed_1i98 2
24 weak 28 72 28 78 parsed_1i98 2
25
;
vweak
Arg_6
;
29 72 30 7 parsed_1i98 2
26 weak 31 69 31 74 parsed_1i98 2
27
;
strong
Gly_7
;
32 69 33 7 parsed_1i98 2
28
;
medium
Asp_8
;
34 69 35 7 parsed_1i98 2
29 weak 36 74 36 80 parsed_1i98 2
30 weak 37 73 37 79 parsed_1i98 2
31 weak 38 73 38 79 parsed_1i98 2
32 weak 39 72 39 78 parsed_1i98 2
33
;
weak
Trp_9
;
40 72 41 7 parsed_1i98 2
34 medium 42 73 42 81 parsed_1i98 2
35
;
medium
Gln_10
;
43 71 44 8 parsed_1i98 2
36 strong 45 72 45 79 parsed_1i98 2
37 medium 46 72 46 80 parsed_1i98 2
38
;
medium
intras
;
47 72 50 2 parsed_1i98 2
39 strong 51 74 51 81 parsed_1i98 2
40 medium 52 75 52 83 parsed_1i98 2
41 vweak 53 71 53 78 parsed_1i98 2
42 weak 54 72 54 78 parsed_1i98 2
43 weak 55 73 55 79 parsed_1i98 2
44 medium 56 73 56 81 parsed_1i98 2
45 weak 57 72 57 78 parsed_1i98 2
46
;
vweak
assi (resi 4 and name HE1) (resi 4 and name HD1) 2.66 !fixed
assi (resi 4 and name HE1) (resi 4 and name HZ2) 2.84 !fixed
;
58 73 60 70 parsed_1i98 2
47 vweak 61 73 61 80 parsed_1i98 2
48 vweak 62 73 62 80 parsed_1i98 2
49 medium 63 71 63 79 parsed_1i98 2
50 medium 64 72 64 80 parsed_1i98 2
51 weak 65 73 65 79 parsed_1i98 2
52 medium 66 71 66 79 parsed_1i98 2
53 medium 67 72 67 80 parsed_1i98 2
54 weak 68 73 68 79 parsed_1i98 2
55 medium 69 69 69 77 parsed_1i98 2
56 weak 70 70 70 76 parsed_1i98 2
57 weak 71 70 71 76 parsed_1i98 2
58 weak 72 70 72 76 parsed_1i98 2
59 medium 73 70 73 78 parsed_1i98 2
60 medium 74 70 74 78 parsed_1i98 2
61
;
medium
assi (resi 9 and name HE1) (resi 9 and name HD1 2.66 fixed
assi (resi 9 and name HE1) (resi 9 and name HZ2 2.84 fixed
;
75 73 77 66 parsed_1i98 2
62 weak 78 71 78 77 parsed_1i98 2
63 weak 79 72 79 78 parsed_1i98 2
64 medium 80 71 80 79 parsed_1i98 2
65 strong 81 73 81 80 parsed_1i98 2
66 medium 82 73 82 81 parsed_1i98 2
67 strong 83 71 83 78 parsed_1i98 2
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1i98
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -143 -73 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_1i98 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -143 -73 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_1i98 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -155 -85 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_1i98 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136 -66 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_1i98 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -132 -62 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_1i98 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -142 -72 . . 7 . C . 8 . N . 8 . CA . 8 . C parsed_1i98 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138 -68 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_1i98 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -127 -57 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_1i98 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126 -56 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_1i98 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -134 -64 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_1i98 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
;
D18 Dihedral angle constrains from J
Dihe.tbl
Phi-angles
;
2 1 5 12 parsed_1i98 1
2 C2 8 1 8 4 parsed_1i98 1
3 R3 11 1 11 4 parsed_1i98 1
4 W4 14 1 14 4 parsed_1i98 1
5 L5 17 1 17 4 parsed_1i98 1
6 R6 20 1 20 4 parsed_1i98 1
7 D8 23 1 23 4 parsed_1i98 1
8 W9 26 1 26 4 parsed_1i98 1
9 R10 29 1 29 5 parsed_1i98 1
10 Q11 32 1 32 5 parsed_1i98 1
11
;
C12
Chi-angles
assign (resid 3 and name N) (resid 3 and name CA)
(resid 3 and name CB) (resid 3 and name CG) 1 60 30 2
assign (resid 7 and name N) (resid 7 and name CA)
(resid 7 and name CB) (resid 7 and name CG) 1 -60 30 2
;
35 1 41 64 parsed_1i98 1
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 15, 2024 8:23:08 PM GMT (wattos1)