NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
476180 |
1kr8   |
5282 | cing | 2-parsed | STAR | entry | full | 184 |
data_1kr8_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1kr8
_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_1kr8 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1kr8
_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 1kr8 "Master copy" parsed_1kr8
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1kr8
_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 1kr8.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1kr8 1
1 1kr8.mr . . AMBER 2 distance NOE simple 10 parsed_1kr8 1
1 1kr8.mr . . AMBER 3 distance NOE simple 89 parsed_1kr8 1
1 1kr8.mr . . AMBER 4 "dihedral angle" "Not applicable" "Not applicable" 37 parsed_1kr8 1
1 1kr8.mr . . AMBER 5 distance NOE simple 10 parsed_1kr8 1
1 1kr8.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1kr8 1
1 1kr8.mr . . AMBER 7 "dipolar coupling" "Not applicable" "Not applicable" 38 parsed_1kr8 1
1 1kr8.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_1kr8 1
1 1kr8.mr . . "MR format" 9 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1kr8 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_1kr8
_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 09-JAN-02 1KR8
*TITLE REFINEMENT OF D(GCGAAGC) HAIRPIN STRUCTURE USING ONE-AND
*TITLE 2 TWO-BONDS RESIDUAL DIPOLAR COUPLINGS
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: 5'-D(*GP*CP*GP*AP*AP*GP*C)-3';
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN
*SOURCE 4 REPLICATION ORIGINS OF PHAGE PHIX174, IN HERPES SIMPLEX
*SOURCE 5 VIRUS, IN E. COLI HEAT-SHOCK GENE AND RRNA GENES.
*KEYWDS HAIRPIN, DNA, GA MISMATCH
*EXPDTA NMR, 14 STRUCTURES
*AUTHOR P.PADRTA, R.STEFL, L.ZIDEK, V.SKLENAR
*REVDAT 1 11-DEC-02 1KR8 0
;
save_
save_AMBER_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1kr8
_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_1kr8 1
2 1 . . . parsed_1kr8 1
3 1 . . . parsed_1kr8 1
4 1 . . . parsed_1kr8 1
5 1 . . . parsed_1kr8 1
6 1 . . . parsed_1kr8 1
7 1 . . . parsed_1kr8 1
8 1 . . . parsed_1kr8 1
9 1 . . . parsed_1kr8 1
10 1 . . . parsed_1kr8 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 . . . . . . . . 1kr8_ambr001 1 G H1 parsed_1kr8 1
1 1 2 . . . . . . . . 1kr8_ambr001 7 C N3 parsed_1kr8 1
2 1 1 . . . . . . . . 1kr8_ambr001 1 G H21 parsed_1kr8 1
2 1 2 . . . . . . . . 1kr8_ambr001 7 C O2 parsed_1kr8 1
3 1 1 . . . . . . . . 1kr8_ambr001 1 G N1 parsed_1kr8 1
3 1 2 . . . . . . . . 1kr8_ambr001 7 C N3 parsed_1kr8 1
4 1 1 . . . . . . . . 1kr8_ambr001 1 G O6 parsed_1kr8 1
4 1 2 . . . . . . . . 1kr8_ambr001 7 C H42 parsed_1kr8 1
5 1 1 . . . . . . . . 1kr8_ambr001 1 G O6 parsed_1kr8 1
5 1 2 . . . . . . . . 1kr8_ambr001 7 C N4 parsed_1kr8 1
6 1 1 . . . . . . . . 1kr8_ambr001 2 C H41 parsed_1kr8 1
6 1 2 . . . . . . . . 1kr8_ambr001 6 G O6 parsed_1kr8 1
7 1 1 . . . . . . . . 1kr8_ambr001 2 C N3 parsed_1kr8 1
7 1 2 . . . . . . . . 1kr8_ambr001 6 G H1 parsed_1kr8 1
8 1 1 . . . . . . . . 1kr8_ambr001 2 C N3 parsed_1kr8 1
8 1 2 . . . . . . . . 1kr8_ambr001 6 G N1 parsed_1kr8 1
9 1 1 . . . . . . . . 1kr8_ambr001 2 C N4 parsed_1kr8 1
9 1 2 . . . . . . . . 1kr8_ambr001 6 G O6 parsed_1kr8 1
10 1 1 . . . . . . . . 1kr8_ambr001 2 C O2 parsed_1kr8 1
10 1 2 . . . . . . . . 1kr8_ambr001 6 G H21 parsed_1kr8 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 . . . . . 2.04 1.84 2.54 parsed_1kr8 1
2 1 . . . . . 1.95 1.75 2.45 parsed_1kr8 1
3 1 . . . . . 3.05 2.85 3.55 parsed_1kr8 1
4 1 . . . . . 2.00 1.80 2.50 parsed_1kr8 1
5 1 . . . . . 3.01 2.81 3.51 parsed_1kr8 1
6 1 . . . . . 2.00 1.80 2.50 parsed_1kr8 1
7 1 . . . . . 2.04 1.84 2.54 parsed_1kr8 1
8 1 . . . . . 3.05 2.85 3.55 parsed_1kr8 1
9 1 . . . . . 3.01 2.81 3.51 parsed_1kr8 1
10 1 . . . . . 1.95 1.75 2.45 parsed_1kr8 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
;
The atomnumbering does not correspond to the one in 1KR8.pdb. Instead the
atom numbers, as well as atom/residue names, correspond to default
naming/numbering convention in AMBER 6.0, the exception being the NOE
restraints converted by program mardi2amber (search for string "mardi" and
see the note). Nevertheless, all restraints are in SANDER6 readable format.
###################################################################
WC retraints, WC by Saenger
GA sheared mismatch is switched off
##################################################################
1 GUA H1 7 CYT N3 1.84 2.04
;
1 1 13 45 parsed_1kr8 1
2 "1 GUA H21 7 CYT O2 1.75 1.95" 18 1 19 45 parsed_1kr8 1
3 "1 GUA N1 7 CYT N3 2.85 3.05" 22 1 23 45 parsed_1kr8 1
4 "1 GUA O6 7 CYT H42 1.80 2.00" 26 1 27 45 parsed_1kr8 1
5 "1 GUA O6 7 CYT N4 2.81 3.01" 30 1 31 45 parsed_1kr8 1
6 "2 CYT H41 6 GUA O6 1.80 2.00" 34 1 35 45 parsed_1kr8 1
7 "2 CYT N3 6 GUA H1 1.84 2.04" 38 1 39 45 parsed_1kr8 1
8 "2 CYT N3 6 GUA N1 2.85 3.05" 42 1 43 45 parsed_1kr8 1
9 "2 CYT N4 6 GUA O6 2.81 3.01" 46 1 47 45 parsed_1kr8 1
10 "2 CYT O2 6 GUA H21 1.75 1.95" 50 1 51 45 parsed_1kr8 1
11
;
3 GUA H22 5 ADE N7 1.80 2.10
&rst
ixpk= 0, nxpk= 0, iat= 86, 142, r1= 1.30, r2= 1.80, r3= 2.10, r4= 2.60, &end
3 GUA N2 5 ADE N7 2.80 3.10
&rst
ixpk= 0, nxpk= 0, iat= 84, 142, r1= 2.30, r2= 2.80, r3= 3.10, r4= 3.60, &end
3 GUA N3 5 ADE H62 1.80 2.10
&rst
ixpk= 0, nxpk= 0, iat= 87, 147, r1= 1.30, r2= 1.80, r3= 2.10, r4= 2.60, &end
3 GUA N3 5 ADE N6 2.80 3.10
&rst
ixpk= 0, nxpk= 0, iat= 87, 145, r1= 2.30, r2= 2.80, r3= 3.10, r4= 3.60, &end
;
54 1 69 82 parsed_1kr8 1
stop_
save_
save_AMBER_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1kr8
_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_1kr8 2
2 1 . . . parsed_1kr8 2
3 1 . . . parsed_1kr8 2
4 1 . . . parsed_1kr8 2
5 1 . . . parsed_1kr8 2
6 1 . . . parsed_1kr8 2
7 1 . . . parsed_1kr8 2
8 1 . . . parsed_1kr8 2
9 1 . . . parsed_1kr8 2
10 1 . . . parsed_1kr8 2
11 1 . . . parsed_1kr8 2
12 1 . . . parsed_1kr8 2
13 1 . . . parsed_1kr8 2
14 1 . . . parsed_1kr8 2
15 1 . . . parsed_1kr8 2
16 1 . . . parsed_1kr8 2
17 1 . . . parsed_1kr8 2
18 1 . . . parsed_1kr8 2
19 1 . . . parsed_1kr8 2
20 1 . . . parsed_1kr8 2
21 1 . . . parsed_1kr8 2
22 1 . . . parsed_1kr8 2
23 1 . . . parsed_1kr8 2
24 1 . . . parsed_1kr8 2
25 1 . . . parsed_1kr8 2
26 1 . . . parsed_1kr8 2
27 1 . . . parsed_1kr8 2
28 1 . . . parsed_1kr8 2
29 1 . . . parsed_1kr8 2
30 1 . . . parsed_1kr8 2
31 1 . . . parsed_1kr8 2
32 1 . . . parsed_1kr8 2
33 1 . . . parsed_1kr8 2
34 1 . . . parsed_1kr8 2
35 1 . . . parsed_1kr8 2
36 1 . . . parsed_1kr8 2
37 1 . . . parsed_1kr8 2
38 1 . . . parsed_1kr8 2
39 1 . . . parsed_1kr8 2
40 1 . . . parsed_1kr8 2
41 1 . . . parsed_1kr8 2
42 1 . . . parsed_1kr8 2
43 1 . . . parsed_1kr8 2
44 1 . . . parsed_1kr8 2
45 1 . . . parsed_1kr8 2
46 1 . . . parsed_1kr8 2
47 1 . . . parsed_1kr8 2
48 1 . . . parsed_1kr8 2
49 1 . . . parsed_1kr8 2
50 1 . . . parsed_1kr8 2
51 1 . . . parsed_1kr8 2
52 1 . . . parsed_1kr8 2
53 1 . . . parsed_1kr8 2
54 1 . . . parsed_1kr8 2
55 1 . . . parsed_1kr8 2
56 1 . . . parsed_1kr8 2
57 1 . . . parsed_1kr8 2
58 1 . . . parsed_1kr8 2
59 1 . . . parsed_1kr8 2
60 1 . . . parsed_1kr8 2
61 1 . . . parsed_1kr8 2
62 1 . . . parsed_1kr8 2
63 1 . . . parsed_1kr8 2
64 1 . . . parsed_1kr8 2
65 1 . . . parsed_1kr8 2
66 1 . . . parsed_1kr8 2
67 1 . . . parsed_1kr8 2
68 1 . . . parsed_1kr8 2
69 1 . . . parsed_1kr8 2
70 1 . . . parsed_1kr8 2
71 1 . . . parsed_1kr8 2
72 1 . . . parsed_1kr8 2
73 1 . . . parsed_1kr8 2
74 1 . . . parsed_1kr8 2
75 1 . . . parsed_1kr8 2
76 1 . . . parsed_1kr8 2
77 1 . . . parsed_1kr8 2
78 1 . . . parsed_1kr8 2
79 1 . . . parsed_1kr8 2
80 1 . . . parsed_1kr8 2
81 1 . . . parsed_1kr8 2
82 1 . . . parsed_1kr8 2
83 1 . . . parsed_1kr8 2
84 1 . . . parsed_1kr8 2
85 1 . . . parsed_1kr8 2
86 1 . . . parsed_1kr8 2
87 1 . . . parsed_1kr8 2
88 1 . . . parsed_1kr8 2
89 1 . . . parsed_1kr8 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 . H1'' parsed_1kr8 2
1 1 2 . . . . . . . . . 1 . H2''1 parsed_1kr8 2
2 1 1 . . . . . . . . . 1 . H1'' parsed_1kr8 2
2 1 2 . . . . . . . . . 1 . H2''2 parsed_1kr8 2
3 1 1 . . . . . . . . . 1 . H1'' parsed_1kr8 2
3 1 2 . . . . . . . . . 1 . H3'' parsed_1kr8 2
4 1 1 . . . . . . . . . 1 . H1'' parsed_1kr8 2
4 1 2 . . . . . . . . . 1 . H4'' parsed_1kr8 2
5 1 1 . . . . . . . . . 1 . H1'' parsed_1kr8 2
5 1 2 . . . . . . . . . 2 . H5 parsed_1kr8 2
6 1 1 . . . . . . . . . 1 . H3'' parsed_1kr8 2
6 1 2 . . . . . . . . . 1 . H2''1 parsed_1kr8 2
7 1 1 . . . . . . . . . 1 . H3'' parsed_1kr8 2
7 1 2 . . . . . . . . . 1 . H2''2 parsed_1kr8 2
8 1 1 . . . . . . . . . 1 . H8 parsed_1kr8 2
8 1 2 . . . . . . . . . 1 . H1'' parsed_1kr8 2
9 1 1 . . . . . . . . . 1 . H8 parsed_1kr8 2
9 1 2 . . . . . . . . . 1 . H2''1 parsed_1kr8 2
10 1 1 . . . . . . . . . 1 . H8 parsed_1kr8 2
10 1 2 . . . . . . . . . 1 . H2''2 parsed_1kr8 2
11 1 1 . . . . . . . . . 1 . H8 parsed_1kr8 2
11 1 2 . . . . . . . . . 1 . H3'' parsed_1kr8 2
12 1 1 . . . . . . . . . 1 . H8 parsed_1kr8 2
12 1 2 . . . . . . . . . 1 . H4'' parsed_1kr8 2
13 1 1 . . . . . . . . . 1 . H8 parsed_1kr8 2
13 1 2 . . . . . . . . . 2 . H5 parsed_1kr8 2
14 1 1 . . . . . . . . . 1 . H8 parsed_1kr8 2
14 1 2 . . . . . . . . . 2 . H6 parsed_1kr8 2
15 1 1 . . . . . . . . . 2 . H1'' parsed_1kr8 2
15 1 2 . . . . . . . . . 2 . H2''1 parsed_1kr8 2
16 1 1 . . . . . . . . . 2 . H1'' parsed_1kr8 2
16 1 2 . . . . . . . . . 2 . H3'' parsed_1kr8 2
17 1 1 . . . . . . . . . 2 . H1'' parsed_1kr8 2
17 1 2 . . . . . . . . . 2 . H4'' parsed_1kr8 2
18 1 1 . . . . . . . . . 2 . H1'' parsed_1kr8 2
18 1 2 . . . . . . . . . 3 . H4'' parsed_1kr8 2
19 1 1 . . . . . . . . . 2 . H2''2 parsed_1kr8 2
19 1 2 . . . . . . . . . 2 . H2''1 parsed_1kr8 2
20 1 1 . . . . . . . . . 2 . H3'' parsed_1kr8 2
20 1 2 . . . . . . . . . 2 . H2''1 parsed_1kr8 2
21 1 1 . . . . . . . . . 2 . H3'' parsed_1kr8 2
21 1 2 . . . . . . . . . 2 . H2''2 parsed_1kr8 2
22 1 1 . . . . . . . . . 2 . H5 parsed_1kr8 2
22 1 2 . . . . . . . . . 1 . H2''1 parsed_1kr8 2
23 1 1 . . . . . . . . . 2 . H5 parsed_1kr8 2
23 1 2 . . . . . . . . . 1 . H2''2 parsed_1kr8 2
24 1 1 . . . . . . . . . 2 . H6 parsed_1kr8 2
24 1 2 . . . . . . . . . 1 . H1'' parsed_1kr8 2
25 1 1 . . . . . . . . . 2 . H6 parsed_1kr8 2
25 1 2 . . . . . . . . . 1 . H2''1 parsed_1kr8 2
26 1 1 . . . . . . . . . 2 . H6 parsed_1kr8 2
26 1 2 . . . . . . . . . 1 . H2''2 parsed_1kr8 2
27 1 1 . . . . . . . . . 2 . H6 parsed_1kr8 2
27 1 2 . . . . . . . . . 2 . H1'' parsed_1kr8 2
28 1 1 . . . . . . . . . 2 . H6 parsed_1kr8 2
28 1 2 . . . . . . . . . 2 . H2''1 parsed_1kr8 2
29 1 1 . . . . . . . . . 2 . H6 parsed_1kr8 2
29 1 2 . . . . . . . . . 2 . H2''2 parsed_1kr8 2
30 1 1 . . . . . . . . . 2 . H6 parsed_1kr8 2
30 1 2 . . . . . . . . . 2 . H3'' parsed_1kr8 2
31 1 1 . . . . . . . . . 2 . H6 parsed_1kr8 2
31 1 2 . . . . . . . . . 2 . H4'' parsed_1kr8 2
32 1 1 . . . . . . . . . 2 . H6 parsed_1kr8 2
32 1 2 . . . . . . . . . 2 . H5 parsed_1kr8 2
33 1 1 . . . . . . . . . 3 . H1'' parsed_1kr8 2
33 1 2 . . . . . . . . . 3 . H2''1 parsed_1kr8 2
34 1 1 . . . . . . . . . 3 . H1'' parsed_1kr8 2
34 1 2 . . . . . . . . . 3 . H2''2 parsed_1kr8 2
35 1 1 . . . . . . . . . 3 . H1'' parsed_1kr8 2
35 1 2 . . . . . . . . . 3 . H4'' parsed_1kr8 2
36 1 1 . . . . . . . . . 3 . H3'' parsed_1kr8 2
36 1 2 . . . . . . . . . 3 . H4'' parsed_1kr8 2
37 1 1 . . . . . . . . . 3 . H4'' parsed_1kr8 2
37 1 2 . . . . . . . . . 3 . H2''1 parsed_1kr8 2
38 1 1 . . . . . . . . . 3 . H4'' parsed_1kr8 2
38 1 2 . . . . . . . . . 3 . H2''2 parsed_1kr8 2
39 1 1 . . . . . . . . . 3 . H8 parsed_1kr8 2
39 1 2 . . . . . . . . . 2 . H1'' parsed_1kr8 2
40 1 1 . . . . . . . . . 3 . H8 parsed_1kr8 2
40 1 2 . . . . . . . . . 2 . H2''1 parsed_1kr8 2
41 1 1 . . . . . . . . . 3 . H8 parsed_1kr8 2
41 1 2 . . . . . . . . . 2 . H2''2 parsed_1kr8 2
42 1 1 . . . . . . . . . 3 . H8 parsed_1kr8 2
42 1 2 . . . . . . . . . 2 . H3'' parsed_1kr8 2
43 1 1 . . . . . . . . . 3 . H8 parsed_1kr8 2
43 1 2 . . . . . . . . . 2 . H6 parsed_1kr8 2
44 1 1 . . . . . . . . . 3 . H8 parsed_1kr8 2
44 1 2 . . . . . . . . . 3 . H1'' parsed_1kr8 2
45 1 1 . . . . . . . . . 3 . H8 parsed_1kr8 2
45 1 2 . . . . . . . . . 3 . H2''1 parsed_1kr8 2
46 1 1 . . . . . . . . . 3 . H8 parsed_1kr8 2
46 1 2 . . . . . . . . . 3 . H2''2 parsed_1kr8 2
47 1 1 . . . . . . . . . 3 . H8 parsed_1kr8 2
47 1 2 . . . . . . . . . 3 . H3'' parsed_1kr8 2
48 1 1 . . . . . . . . . 3 . H8 parsed_1kr8 2
48 1 2 . . . . . . . . . 3 . H4'' parsed_1kr8 2
49 1 1 . . . . . . . . . 4 . H1'' parsed_1kr8 2
49 1 2 . . . . . . . . . 4 . H3'' parsed_1kr8 2
50 1 1 . . . . . . . . . 4 . H1'' parsed_1kr8 2
50 1 2 . . . . . . . . . 4 . H4'' parsed_1kr8 2
51 1 1 . . . . . . . . . 4 . H3'' parsed_1kr8 2
51 1 2 . . . . . . . . . 4 . H4'' parsed_1kr8 2
52 1 1 . . . . . . . . . 4 . H8 parsed_1kr8 2
52 1 2 . . . . . . . . . 3 . H1'' parsed_1kr8 2
53 1 1 . . . . . . . . . 4 . H8 parsed_1kr8 2
53 1 2 . . . . . . . . . 3 . H2''1 parsed_1kr8 2
54 1 1 . . . . . . . . . 4 . H8 parsed_1kr8 2
54 1 2 . . . . . . . . . 3 . H2''2 parsed_1kr8 2
55 1 1 . . . . . . . . . 4 . H8 parsed_1kr8 2
55 1 2 . . . . . . . . . 3 . H3'' parsed_1kr8 2
56 1 1 . . . . . . . . . 4 . H8 parsed_1kr8 2
56 1 2 . . . . . . . . . 3 . H4'' parsed_1kr8 2
57 1 1 . . . . . . . . . 4 . H8 parsed_1kr8 2
57 1 2 . . . . . . . . . 4 . H1'' parsed_1kr8 2
58 1 1 . . . . . . . . . 4 . H8 parsed_1kr8 2
58 1 2 . . . . . . . . . 4 . H2''1 parsed_1kr8 2
59 1 1 . . . . . . . . . 4 . H8 parsed_1kr8 2
59 1 2 . . . . . . . . . 4 . H2''2 parsed_1kr8 2
60 1 1 . . . . . . . . . 4 . H8 parsed_1kr8 2
60 1 2 . . . . . . . . . 4 . H3'' parsed_1kr8 2
61 1 1 . . . . . . . . . 4 . H8 parsed_1kr8 2
61 1 2 . . . . . . . . . 4 . H4'' parsed_1kr8 2
62 1 1 . . . . . . . . . 5 . H1'' parsed_1kr8 2
62 1 2 . . . . . . . . . 5 . H3'' parsed_1kr8 2
63 1 1 . . . . . . . . . 5 . H1'' parsed_1kr8 2
63 1 2 . . . . . . . . . 5 . H4'' parsed_1kr8 2
64 1 1 . . . . . . . . . 5 . H1'' parsed_1kr8 2
64 1 2 . . . . . . . . . 6 . H1'' parsed_1kr8 2
65 1 1 . . . . . . . . . 5 . H3'' parsed_1kr8 2
65 1 2 . . . . . . . . . 5 . H4'' parsed_1kr8 2
66 1 1 . . . . . . . . . 5 . H8 parsed_1kr8 2
66 1 2 . . . . . . . . . 4 . H1'' parsed_1kr8 2
67 1 1 . . . . . . . . . 5 . H8 parsed_1kr8 2
67 1 2 . . . . . . . . . 4 . H4'' parsed_1kr8 2
68 1 1 . . . . . . . . . 6 . H1'' parsed_1kr8 2
68 1 2 . . . . . . . . . 6 . H3'' parsed_1kr8 2
69 1 1 . . . . . . . . . 6 . H1'' parsed_1kr8 2
69 1 2 . . . . . . . . . 6 . H4'' parsed_1kr8 2
70 1 1 . . . . . . . . . 6 . H3'' parsed_1kr8 2
70 1 2 . . . . . . . . . 6 . H4'' parsed_1kr8 2
71 1 1 . . . . . . . . . 6 . H8 parsed_1kr8 2
71 1 2 . . . . . . . . . 6 . H1'' parsed_1kr8 2
72 1 1 . . . . . . . . . 6 . H8 parsed_1kr8 2
72 1 2 . . . . . . . . . 6 . H3'' parsed_1kr8 2
73 1 1 . . . . . . . . . 6 . H8 parsed_1kr8 2
73 1 2 . . . . . . . . . 6 . H4'' parsed_1kr8 2
74 1 1 . . . . . . . . . 6 . H8 parsed_1kr8 2
74 1 2 . . . . . . . . . 7 . H5 parsed_1kr8 2
75 1 1 . . . . . . . . . 6 . H8 parsed_1kr8 2
75 1 2 . . . . . . . . . 7 . H6 parsed_1kr8 2
76 1 1 . . . . . . . . . 7 . H1'' parsed_1kr8 2
76 1 2 . . . . . . . . . 6 . H1'' parsed_1kr8 2
77 1 1 . . . . . . . . . 7 . H1'' parsed_1kr8 2
77 1 2 . . . . . . . . . 7 . H2''1 parsed_1kr8 2
78 1 1 . . . . . . . . . 7 . H1'' parsed_1kr8 2
78 1 2 . . . . . . . . . 7 . H2''2 parsed_1kr8 2
79 1 1 . . . . . . . . . 7 . H1'' parsed_1kr8 2
79 1 2 . . . . . . . . . 7 . H3'' parsed_1kr8 2
80 1 1 . . . . . . . . . 7 . H1'' parsed_1kr8 2
80 1 2 . . . . . . . . . 7 . H4'' parsed_1kr8 2
81 1 1 . . . . . . . . . 7 . H3'' parsed_1kr8 2
81 1 2 . . . . . . . . . 7 . H2''1 parsed_1kr8 2
82 1 1 . . . . . . . . . 7 . H3'' parsed_1kr8 2
82 1 2 . . . . . . . . . 7 . H2''2 parsed_1kr8 2
83 1 1 . . . . . . . . . 7 . H6 parsed_1kr8 2
83 1 2 . . . . . . . . . 6 . H1'' parsed_1kr8 2
84 1 1 . . . . . . . . . 7 . H6 parsed_1kr8 2
84 1 2 . . . . . . . . . 7 . H1'' parsed_1kr8 2
85 1 1 . . . . . . . . . 7 . H6 parsed_1kr8 2
85 1 2 . . . . . . . . . 7 . H2''1 parsed_1kr8 2
86 1 1 . . . . . . . . . 7 . H6 parsed_1kr8 2
86 1 2 . . . . . . . . . 7 . H2''2 parsed_1kr8 2
87 1 1 . . . . . . . . . 7 . H6 parsed_1kr8 2
87 1 2 . . . . . . . . . 7 . H3'' parsed_1kr8 2
88 1 1 . . . . . . . . . 7 . H6 parsed_1kr8 2
88 1 2 . . . . . . . . . 7 . H4'' parsed_1kr8 2
89 1 1 . . . . . . . . . 7 . H6 parsed_1kr8 2
89 1 2 . . . . . . . . . 7 . H5 parsed_1kr8 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 . . . . . 3.161 1.806 3.661 parsed_1kr8 2
2 1 . . . . . 2.769 1.582 3.269 parsed_1kr8 2
3 1 . . . . . 4.598 2.627 5.098 parsed_1kr8 2
4 1 . . . . . 4.800 2.743 5.300 parsed_1kr8 2
5 1 . . . . . 6.499 3.713 6.999 parsed_1kr8 2
6 1 . . . . . 3.045 1.740 3.545 parsed_1kr8 2
7 1 . . . . . 3.454 1.973 3.954 parsed_1kr8 2
8 1 . . . . . 4.708 2.690 5.208 parsed_1kr8 2
9 1 . . . . . 3.100 1.771 3.600 parsed_1kr8 2
10 1 . . . . . 4.309 2.462 4.809 parsed_1kr8 2
11 1 . . . . . 5.700 3.257 6.200 parsed_1kr8 2
12 1 . . . . . 8.954 5.117 9.454 parsed_1kr8 2
13 1 . . . . . 5.233 2.990 5.733 parsed_1kr8 2
14 1 . . . . . 6.078 3.473 6.578 parsed_1kr8 2
15 1 . . . . . 3.328 1.902 3.828 parsed_1kr8 2
16 1 . . . . . 5.234 2.991 5.734 parsed_1kr8 2
17 1 . . . . . 4.180 2.389 4.680 parsed_1kr8 2
18 1 . . . . . 5.236 2.992 5.736 parsed_1kr8 2
19 1 . . . . . 2.450 1.400 2.950 parsed_1kr8 2
20 1 . . . . . 3.644 2.082 4.144 parsed_1kr8 2
21 1 . . . . . 3.504 2.002 4.004 parsed_1kr8 2
22 1 . . . . . 4.290 2.452 4.790 parsed_1kr8 2
23 1 . . . . . 4.692 2.681 5.192 parsed_1kr8 2
24 1 . . . . . 4.513 2.579 5.013 parsed_1kr8 2
25 1 . . . . . 3.805 2.175 4.305 parsed_1kr8 2
26 1 . . . . . 3.097 1.770 3.597 parsed_1kr8 2
27 1 . . . . . 4.576 2.615 5.076 parsed_1kr8 2
28 1 . . . . . 3.175 1.814 3.675 parsed_1kr8 2
29 1 . . . . . 3.664 2.094 4.164 parsed_1kr8 2
30 1 . . . . . 4.930 2.817 5.430 parsed_1kr8 2
31 1 . . . . . 6.204 3.545 6.704 parsed_1kr8 2
32 1 . . . . . 2.436 1.392 2.936 parsed_1kr8 2
33 1 . . . . . 3.605 2.060 4.105 parsed_1kr8 2
34 1 . . . . . 3.107 1.776 3.607 parsed_1kr8 2
35 1 . . . . . 4.907 2.804 5.407 parsed_1kr8 2
36 1 . . . . . 3.909 2.234 4.409 parsed_1kr8 2
37 1 . . . . . 4.617 2.638 5.117 parsed_1kr8 2
38 1 . . . . . 5.206 2.975 5.706 parsed_1kr8 2
39 1 . . . . . 6.725 3.843 7.225 parsed_1kr8 2
40 1 . . . . . 4.344 2.482 4.844 parsed_1kr8 2
41 1 . . . . . 3.756 2.146 4.256 parsed_1kr8 2
42 1 . . . . . 5.936 3.392 6.436 parsed_1kr8 2
43 1 . . . . . 5.746 3.284 6.246 parsed_1kr8 2
44 1 . . . . . 4.929 2.817 5.429 parsed_1kr8 2
45 1 . . . . . 3.308 1.890 3.808 parsed_1kr8 2
46 1 . . . . . 4.012 2.293 4.512 parsed_1kr8 2
47 1 . . . . . 5.268 3.010 5.768 parsed_1kr8 2
48 1 . . . . . 7.833 4.476 8.333 parsed_1kr8 2
49 1 . . . . . 6.114 3.494 6.614 parsed_1kr8 2
50 1 . . . . . 3.503 2.002 4.003 parsed_1kr8 2
51 1 . . . . . 3.641 2.081 4.141 parsed_1kr8 2
52 1 . . . . . 3.875 2.214 4.375 parsed_1kr8 2
53 1 . . . . . 4.781 2.732 5.281 parsed_1kr8 2
54 1 . . . . . 3.992 2.281 4.492 parsed_1kr8 2
55 1 . . . . . 6.039 3.451 6.539 parsed_1kr8 2
56 1 . . . . . 9.393 5.367 9.893 parsed_1kr8 2
57 1 . . . . . 4.458 2.547 4.958 parsed_1kr8 2
58 1 . . . . . 3.094 1.768 3.594 parsed_1kr8 2
59 1 . . . . . 3.784 2.162 4.284 parsed_1kr8 2
60 1 . . . . . 5.554 3.174 6.054 parsed_1kr8 2
61 1 . . . . . 7.173 4.099 7.673 parsed_1kr8 2
62 1 . . . . . 5.665 3.237 6.165 parsed_1kr8 2
63 1 . . . . . 3.640 2.080 4.140 parsed_1kr8 2
64 1 . . . . . 5.067 2.895 5.567 parsed_1kr8 2
65 1 . . . . . 3.514 2.008 4.014 parsed_1kr8 2
66 1 . . . . . 5.904 3.374 6.404 parsed_1kr8 2
67 1 . . . . . 6.092 3.481 6.592 parsed_1kr8 2
68 1 . . . . . 5.485 3.134 5.985 parsed_1kr8 2
69 1 . . . . . 4.405 2.517 4.905 parsed_1kr8 2
70 1 . . . . . 4.080 2.331 4.580 parsed_1kr8 2
71 1 . . . . . 4.966 2.838 5.466 parsed_1kr8 2
72 1 . . . . . 5.191 2.966 5.691 parsed_1kr8 2
73 1 . . . . . 7.447 4.255 7.947 parsed_1kr8 2
74 1 . . . . . 5.519 3.154 6.019 parsed_1kr8 2
75 1 . . . . . 6.227 3.558 6.727 parsed_1kr8 2
76 1 . . . . . 4.858 2.776 5.358 parsed_1kr8 2
77 1 . . . . . 3.150 1.800 3.650 parsed_1kr8 2
78 1 . . . . . 2.807 1.604 3.307 parsed_1kr8 2
79 1 . . . . . 3.878 2.216 4.378 parsed_1kr8 2
80 1 . . . . . 4.552 2.601 5.052 parsed_1kr8 2
81 1 . . . . . 2.666 1.523 3.166 parsed_1kr8 2
82 1 . . . . . 2.858 1.633 3.358 parsed_1kr8 2
83 1 . . . . . 3.948 2.256 4.448 parsed_1kr8 2
84 1 . . . . . 4.443 2.539 4.943 parsed_1kr8 2
85 1 . . . . . 3.711 2.120 4.211 parsed_1kr8 2
86 1 . . . . . 4.836 2.763 5.336 parsed_1kr8 2
87 1 . . . . . 4.514 2.579 5.014 parsed_1kr8 2
88 1 . . . . . 6.700 3.829 7.200 parsed_1kr8 2
89 1 . . . . . 2.455 1.403 2.955 parsed_1kr8 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
;
###############################################################################
NOE distances
converted by mardi2amber (atomnumbers (iat=...) are in fact residue numbers
but SANDER 6.0 seems to be happy with the atomnames)
distance constraint number 1
;
1 1 7 33 parsed_1kr8 2
2 "distance constraint number 2" 11 1 11 33 parsed_1kr8 2
3 "distance constraint number 3" 15 1 15 33 parsed_1kr8 2
4 "distance constraint number 4" 19 1 19 33 parsed_1kr8 2
5 "distance constraint number 5" 23 1 23 33 parsed_1kr8 2
6 "distance constraint number 6" 27 1 27 33 parsed_1kr8 2
7 "distance constraint number 7" 31 1 31 33 parsed_1kr8 2
8 "distance constraint number 8" 35 1 35 33 parsed_1kr8 2
9 "distance constraint number 9" 39 1 39 33 parsed_1kr8 2
10 "distance constraint number 10" 43 1 43 33 parsed_1kr8 2
11 "distance constraint number 11" 47 1 47 33 parsed_1kr8 2
12 "distance constraint number 12" 51 1 51 33 parsed_1kr8 2
13 "distance constraint number 13" 55 1 55 33 parsed_1kr8 2
14 "distance constraint number 14" 59 1 59 33 parsed_1kr8 2
15 "distance constraint number 15" 63 1 63 33 parsed_1kr8 2
16 "distance constraint number 16" 67 1 67 33 parsed_1kr8 2
17 "distance constraint number 17" 71 1 71 33 parsed_1kr8 2
18 "distance constraint number 18" 75 1 75 33 parsed_1kr8 2
19 "distance constraint number 19" 79 1 79 33 parsed_1kr8 2
20 "distance constraint number 20" 83 1 83 33 parsed_1kr8 2
21 "distance constraint number 21" 87 1 87 33 parsed_1kr8 2
22 "distance constraint number 22" 91 1 91 33 parsed_1kr8 2
23 "distance constraint number 23" 95 1 95 33 parsed_1kr8 2
24 "distance constraint number 24" 99 1 99 33 parsed_1kr8 2
25 "distance constraint number 25" 103 1 103 33 parsed_1kr8 2
26 "distance constraint number 26" 107 1 107 33 parsed_1kr8 2
27 "distance constraint number 27" 111 1 111 33 parsed_1kr8 2
28 "distance constraint number 28" 115 1 115 33 parsed_1kr8 2
29 "distance constraint number 29" 119 1 119 33 parsed_1kr8 2
30 "distance constraint number 30" 123 1 123 33 parsed_1kr8 2
31 "distance constraint number 31" 127 1 127 33 parsed_1kr8 2
32 "distance constraint number 32" 131 1 131 33 parsed_1kr8 2
33 "distance constraint number 33" 135 1 135 33 parsed_1kr8 2
34 "distance constraint number 34" 139 1 139 33 parsed_1kr8 2
35 "distance constraint number 35" 143 1 143 33 parsed_1kr8 2
36 "distance constraint number 36" 147 1 147 33 parsed_1kr8 2
37 "distance constraint number 37" 151 1 151 33 parsed_1kr8 2
38 "distance constraint number 38" 155 1 155 33 parsed_1kr8 2
39 "distance constraint number 39" 159 1 159 33 parsed_1kr8 2
40 "distance constraint number 40" 163 1 163 33 parsed_1kr8 2
41 "distance constraint number 41" 167 1 167 33 parsed_1kr8 2
42 "distance constraint number 42" 171 1 171 33 parsed_1kr8 2
43 "distance constraint number 43" 175 1 175 33 parsed_1kr8 2
44 "distance constraint number 44" 179 1 179 33 parsed_1kr8 2
45 "distance constraint number 45" 183 1 183 33 parsed_1kr8 2
46 "distance constraint number 46" 187 1 187 33 parsed_1kr8 2
47 "distance constraint number 47" 191 1 191 33 parsed_1kr8 2
48 "distance constraint number 48" 195 1 195 33 parsed_1kr8 2
49 "distance constraint number 49" 199 1 199 33 parsed_1kr8 2
50 "distance constraint number 50" 203 1 203 33 parsed_1kr8 2
51 "distance constraint number 51" 207 1 207 33 parsed_1kr8 2
52 "distance constraint number 52" 211 1 211 33 parsed_1kr8 2
53 "distance constraint number 53" 215 1 215 33 parsed_1kr8 2
54 "distance constraint number 54" 219 1 219 33 parsed_1kr8 2
55 "distance constraint number 55" 223 1 223 33 parsed_1kr8 2
56 "distance constraint number 56" 227 1 227 33 parsed_1kr8 2
57 "distance constraint number 57" 231 1 231 33 parsed_1kr8 2
58 "distance constraint number 58" 235 1 235 33 parsed_1kr8 2
59 "distance constraint number 59" 239 1 239 33 parsed_1kr8 2
60 "distance constraint number 60" 243 1 243 33 parsed_1kr8 2
61 "distance constraint number 61" 247 1 247 33 parsed_1kr8 2
62 "distance constraint number 62" 251 1 251 33 parsed_1kr8 2
63 "distance constraint number 63" 255 1 255 33 parsed_1kr8 2
64 "distance constraint number 64" 259 1 259 33 parsed_1kr8 2
65 "distance constraint number 65" 263 1 263 33 parsed_1kr8 2
66 "distance constraint number 66" 267 1 267 33 parsed_1kr8 2
67 "distance constraint number 67" 271 1 271 33 parsed_1kr8 2
68 "distance constraint number 68" 275 1 275 33 parsed_1kr8 2
69 "distance constraint number 69" 279 1 279 33 parsed_1kr8 2
70 "distance constraint number 70" 283 1 283 33 parsed_1kr8 2
71 "distance constraint number 71" 287 1 287 33 parsed_1kr8 2
72 "distance constraint number 72" 291 1 291 33 parsed_1kr8 2
73 "distance constraint number 73" 295 1 295 33 parsed_1kr8 2
74 "distance constraint number 74" 299 1 299 33 parsed_1kr8 2
75 "distance constraint number 75" 303 1 303 33 parsed_1kr8 2
76 "distance constraint number 76" 307 1 307 33 parsed_1kr8 2
77 "distance constraint number 77" 311 1 311 33 parsed_1kr8 2
78 "distance constraint number 78" 315 1 315 33 parsed_1kr8 2
79 "distance constraint number 79" 319 1 319 33 parsed_1kr8 2
80 "distance constraint number 80" 323 1 323 33 parsed_1kr8 2
81 "distance constraint number 81" 327 1 327 33 parsed_1kr8 2
82 "distance constraint number 82" 331 1 331 33 parsed_1kr8 2
83 "distance constraint number 83" 335 1 335 33 parsed_1kr8 2
84 "distance constraint number 84" 339 1 339 33 parsed_1kr8 2
85 "distance constraint number 85" 343 1 343 33 parsed_1kr8 2
86 "distance constraint number 86" 347 1 347 33 parsed_1kr8 2
87 "distance constraint number 87" 351 1 351 33 parsed_1kr8 2
88 "distance constraint number 88" 355 1 355 33 parsed_1kr8 2
89 "distance constraint number 89" 359 1 359 33 parsed_1kr8 2
90 "end of mardi2amber output" 364 1 364 28 parsed_1kr8 2
stop_
save_
save_AMBER_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_1kr8
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 1kr8_ambr001 1 G C4' 1kr8_ambr001 1 G C3' 1kr8_ambr001 1 G O3' 1kr8_ambr001 2 C P parsed_1kr8 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 1kr8_ambr001 2 C C4' 1kr8_ambr001 2 C C3' 1kr8_ambr001 2 C O3' 1kr8_ambr001 3 G P parsed_1kr8 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 1kr8_ambr001 4 A C4' 1kr8_ambr001 4 A C3' 1kr8_ambr001 4 A O3' 1kr8_ambr001 5 A P parsed_1kr8 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 1kr8_ambr001 5 A C4' 1kr8_ambr001 5 A C3' 1kr8_ambr001 5 A O3' 1kr8_ambr001 6 G P parsed_1kr8 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 1kr8_ambr001 6 G C4' 1kr8_ambr001 6 G C3' 1kr8_ambr001 6 G O3' 1kr8_ambr001 7 C P parsed_1kr8 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 1kr8_ambr001 2 C P 1kr8_ambr001 2 C O5' 1kr8_ambr001 2 C C5' 1kr8_ambr001 2 C C4' parsed_1kr8 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 1kr8_ambr001 3 G P 1kr8_ambr001 3 G O5' 1kr8_ambr001 3 G C5' 1kr8_ambr001 3 G C4' parsed_1kr8 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 1kr8_ambr001 4 A P 1kr8_ambr001 4 A O5' 1kr8_ambr001 4 A C5' 1kr8_ambr001 4 A C4' parsed_1kr8 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 1kr8_ambr001 5 A P 1kr8_ambr001 5 A O5' 1kr8_ambr001 5 A C5' 1kr8_ambr001 5 A C4' parsed_1kr8 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 1kr8_ambr001 6 G P 1kr8_ambr001 6 G O5' 1kr8_ambr001 6 G C5' 1kr8_ambr001 6 G C4' parsed_1kr8 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . 1kr8_ambr001 7 C P 1kr8_ambr001 7 C O5' 1kr8_ambr001 7 C C5' 1kr8_ambr001 7 C C4' parsed_1kr8 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25.0 85.0 . 1kr8_ambr001 2 C O5' 1kr8_ambr001 2 C C5' 1kr8_ambr001 2 C C4' 1kr8_ambr001 2 C C3' parsed_1kr8 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25.0 85.0 . 1kr8_ambr001 3 G O5' 1kr8_ambr001 3 G C5' 1kr8_ambr001 3 G C4' 1kr8_ambr001 3 G C3' parsed_1kr8 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25.0 85.0 . 1kr8_ambr001 4 A O5' 1kr8_ambr001 4 A C5' 1kr8_ambr001 4 A C4' 1kr8_ambr001 4 A C3' parsed_1kr8 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130.0 230.0 . 1kr8_ambr001 5 A O5' 1kr8_ambr001 5 A C5' 1kr8_ambr001 5 A C4' 1kr8_ambr001 5 A C3' parsed_1kr8 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25.0 85.0 . 1kr8_ambr001 6 G O5' 1kr8_ambr001 6 G C5' 1kr8_ambr001 6 G C4' 1kr8_ambr001 6 G C3' parsed_1kr8 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25.0 85.0 . 1kr8_ambr001 7 C O5' 1kr8_ambr001 7 C C5' 1kr8_ambr001 7 C C4' 1kr8_ambr001 7 C C3' parsed_1kr8 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 342.0 359.1 . 1kr8_ambr001 1 G C4' 1kr8_ambr001 1 G O4' 1kr8_ambr001 1 G C1' 1kr8_ambr001 1 G C2' parsed_1kr8 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25.4 30.8 . 1kr8_ambr001 1 G O4' 1kr8_ambr001 1 G C1' 1kr8_ambr001 1 G C2' 1kr8_ambr001 1 G C3' parsed_1kr8 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 318.8 331.3 . 1kr8_ambr001 1 G C1' 1kr8_ambr001 1 G C2' 1kr8_ambr001 1 G C3' 1kr8_ambr001 1 G C4' parsed_1kr8 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18.1 39.7 . 1kr8_ambr001 1 G C2' 1kr8_ambr001 1 G C3' 1kr8_ambr001 1 G C4' 1kr8_ambr001 1 G O4' parsed_1kr8 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 336.0 359.4 . 1kr8_ambr001 1 G C3' 1kr8_ambr001 1 G C4' 1kr8_ambr001 1 G O4' 1kr8_ambr001 1 G C1' parsed_1kr8 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 316.8 328.9 . 1kr8_ambr001 2 C C4' 1kr8_ambr001 2 C O4' 1kr8_ambr001 2 C C1' 1kr8_ambr001 2 C C2' parsed_1kr8 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38.3 42.2 . 1kr8_ambr001 2 C O4' 1kr8_ambr001 2 C C1' 1kr8_ambr001 2 C C2' 1kr8_ambr001 2 C C3' parsed_1kr8 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 328.0 335.0 . 1kr8_ambr001 2 C C1' 1kr8_ambr001 2 C C2' 1kr8_ambr001 2 C C3' 1kr8_ambr001 2 C C4' parsed_1kr8 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -1.6 12.7 . 1kr8_ambr001 2 C C2' 1kr8_ambr001 2 C C3' 1kr8_ambr001 2 C C4' 1kr8_ambr001 2 C O4' parsed_1kr8 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11.4 27.7 . 1kr8_ambr001 2 C C3' 1kr8_ambr001 2 C C4' 1kr8_ambr001 2 C O4' 1kr8_ambr001 2 C C1' parsed_1kr8 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 332.2 350.1 . 1kr8_ambr001 3 G C4' 1kr8_ambr001 3 G O4' 1kr8_ambr001 3 G C1' 1kr8_ambr001 3 G C2' parsed_1kr8 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31.6 41.0 . 1kr8_ambr001 3 G O4' 1kr8_ambr001 3 G C1' 1kr8_ambr001 3 G C2' 1kr8_ambr001 3 G C3' parsed_1kr8 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 318.0 325.6 . 1kr8_ambr001 3 G C1' 1kr8_ambr001 3 G C2' 1kr8_ambr001 3 G C3' 1kr8_ambr001 3 G C4' parsed_1kr8 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21.3 35.8 . 1kr8_ambr001 3 G C2' 1kr8_ambr001 3 G C3' 1kr8_ambr001 3 G C4' 1kr8_ambr001 3 G O4' parsed_1kr8 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -16.0 4.0 . 1kr8_ambr001 3 G C3' 1kr8_ambr001 3 G C4' 1kr8_ambr001 3 G O4' 1kr8_ambr001 3 G C1' parsed_1kr8 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 320.4 335.0 . 1kr8_ambr001 4 A C4' 1kr8_ambr001 4 A O4' 1kr8_ambr001 4 A C1' 1kr8_ambr001 4 A C2' parsed_1kr8 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36.1 42.0 . 1kr8_ambr001 4 A O4' 1kr8_ambr001 4 A C1' 1kr8_ambr001 4 A C2' 1kr8_ambr001 4 A C3' parsed_1kr8 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 323.3 334.5 . 1kr8_ambr001 4 A C1' 1kr8_ambr001 4 A C2' 1kr8_ambr001 4 A C3' 1kr8_ambr001 4 A C4' parsed_1kr8 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1.0 18.0 . 1kr8_ambr001 4 A C2' 1kr8_ambr001 4 A C3' 1kr8_ambr001 4 A C4' 1kr8_ambr001 4 A O4' parsed_1kr8 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4.3 23.9 . 1kr8_ambr001 4 A C3' 1kr8_ambr001 4 A C4' 1kr8_ambr001 4 A O4' 1kr8_ambr001 4 A C1' parsed_1kr8 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
;
########################################################################
torsions
1 GUA EPSLN: (1 DG5 C4')-(1 DG5 C3')-(1 DG5 O3')-(2 DC P) 150.0 210.0
;
1 1 3 73 parsed_1kr8 1
2 "2 CYT EPSLN: (2 DC C4')-(2 DC C3')-(2 DC O3')-(3 DG P) 150.0 210.0" 8 1 8 70 parsed_1kr8 1
3 "4 ADE EPSLN: (4 DA C4')-(4 DA C3')-(4 DA O3')-(5 DA P) 150.0 210.0" 13 1 13 70 parsed_1kr8 1
4 "5 ADE EPSLN: (5 DA C4')-(5 DA C3')-(5 DA O3')-(6 DG P) 150.0 210.0" 18 1 18 70 parsed_1kr8 1
5 "6 GUA EPSLN: (6 DG C4')-(6 DG C3')-(6 DG O3')-(7 DC3 P) 150.0 210.0" 23 1 23 71 parsed_1kr8 1
6 "2 CYT BETA: (2 DC P)-(2 DC O5')-(2 DC C5')-(2 DC C4') 150.0 210.0" 28 1 28 69 parsed_1kr8 1
7 "3 GUA BETA: (3 DG P)-(3 DG O5')-(3 DG C5')-(3 DG C4') 150.0 210.0" 33 1 33 69 parsed_1kr8 1
8 "4 ADE BETA: (4 DA P)-(4 DA O5')-(4 DA C5')-(4 DA C4') 150.0 210.0" 38 1 38 69 parsed_1kr8 1
9 "5 ADE BETA: (5 DA P)-(5 DA O5')-(5 DA C5')-(5 DA C4') 150.0 210.0" 43 1 43 69 parsed_1kr8 1
10 "6 GUA BETA: (6 DG P)-(6 DG O5')-(6 DG C5')-(6 DG C4') 150.0 210.0" 48 1 48 69 parsed_1kr8 1
11 "7 CYT BETA: (7 DC3 P)-(7 DC3 O5')-(7 DC3 C5')-(7 DC3 C4') 150.0 210.0" 53 1 53 73 parsed_1kr8 1
12 "2 CYT GAMMA: (2 DC O5')-(2 DC C5')-(2 DC C4')-(2 DC C3') 25.0 85.0" 58 1 58 72 parsed_1kr8 1
13 "3 GUA GAMMA: (3 DG O5')-(3 DG C5')-(3 DG C4')-(3 DG C3') 25.0 85.0" 63 1 63 72 parsed_1kr8 1
14 "4 ADE GAMMA: (4 DA O5')-(4 DA C5')-(4 DA C4')-(4 DA C3') 25.0 85.0" 68 1 68 72 parsed_1kr8 1
15 "5 ADE GAMMA: (5 DA O5')-(5 DA C5')-(5 DA C4')-(5 DA C3') 130.0 230.0" 73 1 73 72 parsed_1kr8 1
16 "6 GUA GAMMA: (6 DG O5')-(6 DG C5')-(6 DG C4')-(6 DG C3') 25.0 85.0" 78 1 78 72 parsed_1kr8 1
17 "7 CYT GAMMA: (7 DC3 O5')-(7 DC3 C5')-(7 DC3 C4')-(7 DC3 C3') 25.0 85.0" 83 1 83 76 parsed_1kr8 1
18 "1 GUA NU0: (1 DG5 C4')-(1 DG5 O4')-(1 DG5 C1')-(1 DG5 C2') 342.0 359.1" 88 1 88 74 parsed_1kr8 1
19 "1 GUA NU1: (1 DG5 O4')-(1 DG5 C1')-(1 DG5 C2')-(1 DG5 C3') 25.4 30.8" 93 1 93 74 parsed_1kr8 1
20 "1 GUA NU2: (1 DG5 C1')-(1 DG5 C2')-(1 DG5 C3')-(1 DG5 C4') 318.8 331.3" 98 1 98 74 parsed_1kr8 1
21 "1 GUA NU3: (1 DG5 C2')-(1 DG5 C3')-(1 DG5 C4')-(1 DG5 O4') 18.1 39.7" 103 1 103 74 parsed_1kr8 1
22 "1 GUA NU4: (1 DG5 C3')-(1 DG5 C4')-(1 DG5 O4')-(1 DG5 C1') 336.0 359.4" 108 1 108 74 parsed_1kr8 1
23 "2 CYT NU0: (2 DC C4')-(2 DC O4')-(2 DC C1')-(2 DC C2') 316.8 328.9" 113 1 113 70 parsed_1kr8 1
24 "2 CYT NU1: (2 DC O4')-(2 DC C1')-(2 DC C2')-(2 DC C3') 38.3 42.2" 118 1 118 70 parsed_1kr8 1
25 "2 CYT NU2: (2 DC C1')-(2 DC C2')-(2 DC C3')-(2 DC C4') 328.0 335.0" 123 1 123 70 parsed_1kr8 1
26 "2 CYT NU3: (2 DC C2')-(2 DC C3')-(2 DC C4')-(2 DC O4') -1.6 12.7" 128 1 128 70 parsed_1kr8 1
27 "2 CYT NU4: (2 DC C3')-(2 DC C4')-(2 DC O4')-(2 DC C1') 11.4 27.7" 133 1 133 70 parsed_1kr8 1
28 "3 GUA NU0: (3 DG C4')-(3 DG O4')-(3 DG C1')-(3 DG C2') 332.2 350.1" 138 1 138 70 parsed_1kr8 1
29 "3 GUA NU1: (3 DG O4')-(3 DG C1')-(3 DG C2')-(3 DG C3') 31.6 41.0" 143 1 143 70 parsed_1kr8 1
30 "3 GUA NU2: (3 DG C1')-(3 DG C2')-(3 DG C3')-(3 DG C4') 318.0 325.6" 148 1 148 70 parsed_1kr8 1
31 "3 GUA NU3: (3 DG C2')-(3 DG C3')-(3 DG C4')-(3 DG O4') 21.3 35.8" 153 1 153 70 parsed_1kr8 1
32 "3 GUA NU4: (3 DG C3')-(3 DG C4')-(3 DG O4')-(3 DG C1') -16.0 4.0" 158 1 158 70 parsed_1kr8 1
33 "4 ADE NU0: (4 DA C4')-(4 DA O4')-(4 DA C1')-(4 DA C2') 320.4 335.0" 163 1 163 70 parsed_1kr8 1
34 "4 ADE NU1: (4 DA O4')-(4 DA C1')-(4 DA C2')-(4 DA C3') 36.1 42.0" 168 1 168 70 parsed_1kr8 1
35 "4 ADE NU2: (4 DA C1')-(4 DA C2')-(4 DA C3')-(4 DA C4') 323.3 334.5" 173 1 173 70 parsed_1kr8 1
36 "4 ADE NU3: (4 DA C2')-(4 DA C3')-(4 DA C4')-(4 DA O4') 1.0 18.0" 178 1 178 70 parsed_1kr8 1
37 "4 ADE NU4: (4 DA C3')-(4 DA C4')-(4 DA O4')-(4 DA C1') 4.3 23.9" 183 1 183 70 parsed_1kr8 1
stop_
save_
save_AMBER_distance_constraints_5
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1kr8
_Distance_constraint_list.ID 3
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 5
_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_1kr8 3
2 1 . . . parsed_1kr8 3
3 1 . . . parsed_1kr8 3
4 1 . . . parsed_1kr8 3
5 1 . . . parsed_1kr8 3
6 1 . . . parsed_1kr8 3
7 1 . . . parsed_1kr8 3
8 1 . . . parsed_1kr8 3
9 1 . . . parsed_1kr8 3
10 1 . . . parsed_1kr8 3
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 . . . . . . . . 1kr8_ambr001 6 G H1' parsed_1kr8 3
1 1 2 . . . . . . . . 1kr8_ambr001 5 A H2 parsed_1kr8 3
2 1 1 . . . . . . . . 1kr8_ambr001 4 A H1' parsed_1kr8 3
2 1 2 . . . . . . . . 1kr8_ambr001 4 A H2 parsed_1kr8 3
3 1 1 . . . . . . . . 1kr8_ambr001 5 A H1' parsed_1kr8 3
3 1 2 . . . . . . . . 1kr8_ambr001 5 A H2 parsed_1kr8 3
4 1 1 . . . . . . . . 1kr8_ambr001 4 A H4' parsed_1kr8 3
4 1 2 . . . . . . . . 1kr8_ambr001 5 A H2 parsed_1kr8 3
5 1 1 . . . . . . . . 1kr8_ambr001 3 G H4' parsed_1kr8 3
5 1 2 . . . . . . . . 1kr8_ambr001 5 A H2 parsed_1kr8 3
6 1 1 . . . . . . . . 1kr8_ambr001 4 A H5'1 parsed_1kr8 3
6 1 1 . . . . . . . . 1kr8_ambr001 4 A H5'2 parsed_1kr8 3
6 1 2 . . . . . . . . 1kr8_ambr001 5 A H2 parsed_1kr8 3
7 1 1 . . . . . . . . 1kr8_ambr001 4 A H5'1 parsed_1kr8 3
7 1 1 . . . . . . . . 1kr8_ambr001 4 A H5'2 parsed_1kr8 3
7 1 2 . . . . . . . . 1kr8_ambr001 5 A H2 parsed_1kr8 3
8 1 1 . . . . . . . . 1kr8_ambr001 5 A H5'1 parsed_1kr8 3
8 1 1 . . . . . . . . 1kr8_ambr001 5 A H5'2 parsed_1kr8 3
8 1 2 . . . . . . . . 1kr8_ambr001 5 A H8 parsed_1kr8 3
9 1 1 . . . . . . . . 1kr8_ambr001 5 A H5'1 parsed_1kr8 3
9 1 1 . . . . . . . . 1kr8_ambr001 5 A H5'2 parsed_1kr8 3
9 1 2 . . . . . . . . 1kr8_ambr001 5 A H8 parsed_1kr8 3
10 1 1 . . . . . . . . 1kr8_ambr001 4 A H5'1 parsed_1kr8 3
10 1 1 . . . . . . . . 1kr8_ambr001 4 A H5'2 parsed_1kr8 3
10 1 2 . . . . . . . . 1kr8_ambr001 3 G H1' parsed_1kr8 3
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 . . . . . 7.39 4.22 7.89 parsed_1kr8 3
2 1 . . . . . 6.21 3.55 6.71 parsed_1kr8 3
3 1 . . . . . 7.34 4.19 7.84 parsed_1kr8 3
4 1 . . . . . 6.64 3.79 7.14 parsed_1kr8 3
5 1 . . . . . 7.44 4.25 7.94 parsed_1kr8 3
6 1 . . . . . 6.82 3.47 7.32 parsed_1kr8 3
7 1 . . . . . 7.77 3.96 8.27 parsed_1kr8 3
8 1 . . . . . 5.29 2.69 5.79 parsed_1kr8 3
9 1 . . . . . 6.50 3.31 7.00 parsed_1kr8 3
10 1 . . . . . 4.87 2.48 5.37 parsed_1kr8 3
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
;
additional NOE distances
6 DG H1' 5 DA H2 4.224 7.391
;
1 1 2 46 parsed_1kr8 3
2 "4 DA H1' 4 DA H2 3.550 6.213" 7 1 8 46 parsed_1kr8 3
3 "5 DA H1' 5 DA H2 4.194 7.340" 11 1 12 46 parsed_1kr8 3
4 "4 DA H4' 5 DA H2 3.793 6.638" 15 1 16 46 parsed_1kr8 3
5 "3 DG H4' 5 DA H2 4.253 7.443" 19 1 20 46 parsed_1kr8 3
6 "4 DA Q5' 5 DA H2 3.470 6.072" 23 1 24 46 parsed_1kr8 3
7 "4 DA Q5' 5 DA H2 3.956 6.923" 29 1 30 46 parsed_1kr8 3
8 "5 DA Q5' 5 DA H8 2.695 4.716" 35 1 36 46 parsed_1kr8 3
9 "5 DA Q5' 5 DA H8 3.308 5.789" 41 1 42 46 parsed_1kr8 3
10 "4 DA Q5' 3 DG H1' 2.481 4.342" 47 1 48 46 parsed_1kr8 3
stop_
save_
save_MR_file_comment_6
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1kr8
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 6
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
# residual dipolar couplings (RDCs)
&align
ndip=38, dcut=-1.0, fj=1.0,
dfac_al=38*-0.459938,
s11=0,s12=0,s13=0,s22=0,s23=0,
;
save_
save_AMBER_dipolar_coupling_7
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_1kr8
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 7
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . 0.5 . . . . 1kr8_ambr001 2 C C1' 1kr8_ambr001 2 C H1' parsed_1kr8 1
2 . . . . . . . . . . . . . . . . -16.2866 . . . . 1kr8_ambr001 3 G C1' 1kr8_ambr001 3 G H1' parsed_1kr8 1
3 . . . . . . . . . . . . . . . . -0.802156 . . . . 1kr8_ambr001 6 G C1' 1kr8_ambr001 6 G H1' parsed_1kr8 1
4 . . . . . . . . . . . . . . . . -5.7556 . . . . 1kr8_ambr001 7 C C1' 1kr8_ambr001 7 C H1' parsed_1kr8 1
5 . . . . . . . . . . . . . . . . -2.581 . . . . 1kr8_ambr001 7 C C3' 1kr8_ambr001 7 C H3' parsed_1kr8 1
6 . . . . . . . . . . . . . . . . 0.0991629 . . . . 1kr8_ambr001 1 G C4' 1kr8_ambr001 1 G H4' parsed_1kr8 1
7 . . . . . . . . . . . . . . . . 8.80368 . . . . 1kr8_ambr001 2 C C4' 1kr8_ambr001 2 C H4' parsed_1kr8 1
8 . . . . . . . . . . . . . . . . -3.24612 . . . . 1kr8_ambr001 4 A C4' 1kr8_ambr001 4 A H4' parsed_1kr8 1
9 . . . . . . . . . . . . . . . . 1.38329 . . . . 1kr8_ambr001 5 A C4' 1kr8_ambr001 5 A H4' parsed_1kr8 1
10 . . . . . . . . . . . . . . . . 2.45757 . . . . 1kr8_ambr001 2 C C2' 1kr8_ambr001 2 C H2'1 parsed_1kr8 1
11 . . . . . . . . . . . . . . . . 4.63689 . . . . 1kr8_ambr001 7 C C2' 1kr8_ambr001 7 C H2'1 parsed_1kr8 1
12 . . . . . . . . . . . . . . . . 2.24222 . . . . 1kr8_ambr001 2 C C2' 1kr8_ambr001 2 C H2'2 parsed_1kr8 1
13 . . . . . . . . . . . . . . . . -0.890444 . . . . 1kr8_ambr001 7 C C2' 1kr8_ambr001 7 C H2'2 parsed_1kr8 1
14 . . . . . . . . . . . . . . . . 3.74526 . . . . 1kr8_ambr001 4 A C2 1kr8_ambr001 4 A H2 parsed_1kr8 1
15 . . . . . . . . . . . . . . . . -3.72513 . . . . 1kr8_ambr001 7 C C5 1kr8_ambr001 7 C H5 parsed_1kr8 1
16 . . . . . . . . . . . . . . . . -12.1783 . . . . 1kr8_ambr001 2 C C6 1kr8_ambr001 2 C H6 parsed_1kr8 1
17 . . . . . . . . . . . . . . . . -8.90366 . . . . 1kr8_ambr001 7 C C6 1kr8_ambr001 7 C H6 parsed_1kr8 1
18 . . . . . . . . . . . . . . . . 8.54104 . . . . 1kr8_ambr001 4 A C8 1kr8_ambr001 4 A H8 parsed_1kr8 1
19 . . . . . . . . . . . . . . . . -0.481958 . . . . 1kr8_ambr001 1 G C8 1kr8_ambr001 1 G H8 parsed_1kr8 1
20 . . . . . . . . . . . . . . . . 0.192902 . . . . 1kr8_ambr001 3 G C8 1kr8_ambr001 3 G H8 parsed_1kr8 1
21 . . . . . . . . . . . . . . . . -11.0877 . . . . 1kr8_ambr001 6 G C8 1kr8_ambr001 6 G H8 parsed_1kr8 1
22 . . . . . . . . . . . . . . . . -19.2678 . . . . 1kr8_ambr001 6 G N1 1kr8_ambr001 6 G H1 parsed_1kr8 1
23 . . . . . . . . . . . . . . . . 12.6151 . . . . 1kr8_ambr001 7 C N1 1kr8_ambr001 7 C C1' parsed_1kr8 1
24 . . . . . . . . . . . . . . . . -8.72773 . . . . 1kr8_ambr001 4 A N9 1kr8_ambr001 4 A C8 parsed_1kr8 1
25 . . . . . . . . . . . . . . . . -11.6963 . . . . 1kr8_ambr001 3 G N9 1kr8_ambr001 3 G C8 parsed_1kr8 1
26 . . . . . . . . . . . . . . . . 9.94829 . . . . 1kr8_ambr001 6 G N9 1kr8_ambr001 6 G C8 parsed_1kr8 1
27 . . . . . . . . . . . . . . . . 8.99102 . . . . 1kr8_ambr001 2 C N1 1kr8_ambr001 2 C C6 parsed_1kr8 1
28 . . . . . . . . . . . . . . . . -3.13183 . . . . 1kr8_ambr001 7 C N1 1kr8_ambr001 7 C C6 parsed_1kr8 1
29 . . . . . . . . . . . . . . . . -5.13622 . . . . 1kr8_ambr001 2 C C5 1kr8_ambr001 2 C H6 parsed_1kr8 1
30 . . . . . . . . . . . . . . . . 5.15679 . . . . 1kr8_ambr001 7 C C5 1kr8_ambr001 7 C H6 parsed_1kr8 1
31 . . . . . . . . . . . . . . . . -14.3695 . . . . 1kr8_ambr001 4 A N1 1kr8_ambr001 4 A H2 parsed_1kr8 1
32 . . . . . . . . . . . . . . . . 8.2443 . . . . 1kr8_ambr001 4 A N3 1kr8_ambr001 4 A H2 parsed_1kr8 1
33 . . . . . . . . . . . . . . . . -5.71506 . . . . 1kr8_ambr001 3 G N9 1kr8_ambr001 3 G H8 parsed_1kr8 1
34 . . . . . . . . . . . . . . . . 4.77257 . . . . 1kr8_ambr001 6 G N9 1kr8_ambr001 6 G H8 parsed_1kr8 1
35 . . . . . . . . . . . . . . . . -2.00288 . . . . 1kr8_ambr001 2 C N1 1kr8_ambr001 2 C H6 parsed_1kr8 1
36 . . . . . . . . . . . . . . . . -10.9198 . . . . 1kr8_ambr001 7 C N1 1kr8_ambr001 7 C H6 parsed_1kr8 1
37 . . . . . . . . . . . . . . . . -1.3995 . . . . 1kr8_ambr001 3 G N7 1kr8_ambr001 3 G H8 parsed_1kr8 1
38 . . . . . . . . . . . . . . . . -17.9249 . . . . 1kr8_ambr001 6 G N7 1kr8_ambr001 6 G H8 parsed_1kr8 1
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1 "2 C C1' 2 C H1'" 1 1 1 19 parsed_1kr8 1
2 "3 G C1' 3 G H1'" 4 1 4 19 parsed_1kr8 1
3 "6 G C1' 6 G H1'" 7 1 7 19 parsed_1kr8 1
4 "7 C C1' 7 C H1'" 10 1 10 19 parsed_1kr8 1
5 "7 C C3' 7 C H3'" 13 1 13 19 parsed_1kr8 1
6 "1 G C4' 1 G H4'" 16 1 16 19 parsed_1kr8 1
7 "2 C C4' 2 C H4'" 19 1 19 19 parsed_1kr8 1
8 "4 A C4' 4 A H4'" 22 1 22 19 parsed_1kr8 1
9 "5 A C4' 5 A H4'" 25 1 25 19 parsed_1kr8 1
10 "2 C C2' 2 C H2'1" 28 1 28 20 parsed_1kr8 1
11 "7 C C2' 7 C H2'1" 31 1 31 20 parsed_1kr8 1
12 "2 C C2' 2 C H2'2" 34 1 34 20 parsed_1kr8 1
13 "7 C C2' 7 C H2'2" 37 1 37 20 parsed_1kr8 1
14 "4 A C2 4 A H2" 40 1 40 17 parsed_1kr8 1
15 "7 C C5 7 C H5" 43 1 43 17 parsed_1kr8 1
16 "2 C C6 2 C H6" 46 1 46 17 parsed_1kr8 1
17 "7 C C6 7 C H6" 49 1 49 17 parsed_1kr8 1
18 "4 A C8 4 A H8" 52 1 52 17 parsed_1kr8 1
19 "1 G C8 1 G H8" 55 1 55 17 parsed_1kr8 1
20 "3 G C8 3 G H8" 58 1 58 17 parsed_1kr8 1
21 "6 G C8 6 G H8" 61 1 61 17 parsed_1kr8 1
22 "6 G N1 6 G H1" 64 1 64 17 parsed_1kr8 1
23 "7 C N1 7 C C1'" 67 1 67 18 parsed_1kr8 1
24 "4 A N9 4 A C8" 70 1 70 17 parsed_1kr8 1
25 "3 G N9 3 G C8" 73 1 73 17 parsed_1kr8 1
26 "6 G N9 6 G C8" 76 1 76 17 parsed_1kr8 1
27 "2 C N1 2 C C6" 79 1 79 17 parsed_1kr8 1
28 "7 C N1 7 C C6" 82 1 82 17 parsed_1kr8 1
29 "2 C C5 2 C H6" 85 1 85 17 parsed_1kr8 1
30 "7 C C5 7 C H6" 88 1 88 17 parsed_1kr8 1
31 "4 A N1 4 A H2" 91 1 91 17 parsed_1kr8 1
32 "4 A N3 4 A H2" 94 1 94 17 parsed_1kr8 1
33 "3 G N9 3 G H8" 97 1 97 17 parsed_1kr8 1
34 "6 G N9 6 G H8" 100 1 100 17 parsed_1kr8 1
35 "2 C N1 2 C H6" 103 1 103 17 parsed_1kr8 1
36 "7 C N1 7 C H6" 106 1 106 17 parsed_1kr8 1
37 "3 G N7 3 G H8" 109 1 109 17 parsed_1kr8 1
38 "6 G N7 6 G H8" 112 1 112 17 parsed_1kr8 1
stop_
save_
save_MR_file_comment_8
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1kr8
_Org_constr_file_comment.ID 3
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 8
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
&end
;
save_
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