NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
476106 |
1bau   |
cing | 2-parsed | STAR | distance | hydrogen bond | simple | 46 |
data_1bau_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1bau
_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_1bau 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1bau
_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 1bau "Master copy" parsed_1bau
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1bau
_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 1bau.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1bau 1
1 1bau.mr . . AMBER 2 distance NOE simple 476 parsed_1bau 1
1 1bau.mr . . AMBER 3 "dihedral angle" "Not applicable" "Not applicable" 220 parsed_1bau 1
1 1bau.mr . . AMBER 4 angle "Not applicable" "Not applicable" 0 parsed_1bau 1
1 1bau.mr . . AMBER 5 distance "hydrogen bond" simple 46 parsed_1bau 1
1 1bau.mr . . AMBER 6 angle "Not applicable" "Not applicable" 0 parsed_1bau 1
1 1bau.mr . . AMBER 7 distance "hydrogen bond" simple 0 parsed_1bau 1
1 1bau.mr . . AMBER 8 angle "Not applicable" "Not applicable" 0 parsed_1bau 1
1 1bau.mr . . AMBER 9 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1bau 1
1 1bau.mr . . n/a 10 comment "Not applicable" "Not applicable" 0 parsed_1bau 1
1 1bau.mr . . "MR format" 11 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1bau 1
stop_
save_
save_AMBER_distance_constraints_5
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1bau
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_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_1bau 1
2 1 . . . parsed_1bau 1
3 1 . . . parsed_1bau 1
4 1 . . . parsed_1bau 1
5 1 . . . parsed_1bau 1
6 1 . . . parsed_1bau 1
7 1 . . . parsed_1bau 1
8 1 . . . parsed_1bau 1
9 1 . . . parsed_1bau 1
10 1 . . . parsed_1bau 1
11 1 . . . parsed_1bau 1
12 1 . . . parsed_1bau 1
13 1 . . . parsed_1bau 1
14 1 . . . parsed_1bau 1
15 1 . . . parsed_1bau 1
16 1 . . . parsed_1bau 1
17 1 . . . parsed_1bau 1
18 1 . . . parsed_1bau 1
19 1 . . . parsed_1bau 1
20 1 . . . parsed_1bau 1
21 1 . . . parsed_1bau 1
22 1 . . . parsed_1bau 1
23 1 . . . parsed_1bau 1
24 1 . . . parsed_1bau 1
25 1 . . . parsed_1bau 1
26 1 . . . parsed_1bau 1
27 1 . . . parsed_1bau 1
28 1 . . . parsed_1bau 1
29 1 . . . parsed_1bau 1
30 1 . . . parsed_1bau 1
31 1 . . . parsed_1bau 1
32 1 . . . parsed_1bau 1
33 1 . . . parsed_1bau 1
34 1 . . . parsed_1bau 1
35 1 . . . parsed_1bau 1
36 1 . . . parsed_1bau 1
37 1 . . . parsed_1bau 1
38 1 . . . parsed_1bau 1
39 1 . . . parsed_1bau 1
40 1 . . . parsed_1bau 1
41 1 . . . parsed_1bau 1
42 1 . . . parsed_1bau 1
43 1 . . . parsed_1bau 1
44 1 . . . parsed_1bau 1
45 1 . . . parsed_1bau 1
46 1 . . . parsed_1bau 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 . O6 parsed_1bau 1
1 1 2 . . . . . . . . . 23 . N4 parsed_1bau 1
2 1 1 . . . . . . . . . 1 . N1 parsed_1bau 1
2 1 2 . . . . . . . . . 23 . N3 parsed_1bau 1
3 1 1 . . . . . . . . . 1 . N2 parsed_1bau 1
3 1 2 . . . . . . . . . 23 . O2 parsed_1bau 1
4 1 1 . . . . . . . . . 2 . O6 parsed_1bau 1
4 1 2 . . . . . . . . . 22 . N4 parsed_1bau 1
5 1 1 . . . . . . . . . 2 . N1 parsed_1bau 1
5 1 2 . . . . . . . . . 22 . N3 parsed_1bau 1
6 1 1 . . . . . . . . . 2 . N2 parsed_1bau 1
6 1 2 . . . . . . . . . 22 . O2 parsed_1bau 1
7 1 1 . . . . . . . . . 21 . O6 parsed_1bau 1
7 1 2 . . . . . . . . . 3 . N4 parsed_1bau 1
8 1 1 . . . . . . . . . 21 . N1 parsed_1bau 1
8 1 2 . . . . . . . . . 3 . N3 parsed_1bau 1
9 1 1 . . . . . . . . . 21 . N2 parsed_1bau 1
9 1 2 . . . . . . . . . 3 . O2 parsed_1bau 1
10 1 1 . . . . . . . . . 4 . N6 parsed_1bau 1
10 1 2 . . . . . . . . . 20 . O4 parsed_1bau 1
11 1 1 . . . . . . . . . 4 . N1 parsed_1bau 1
11 1 2 . . . . . . . . . 20 . N3 parsed_1bau 1
12 1 1 . . . . . . . . . 5 . N6 parsed_1bau 1
12 1 2 . . . . . . . . . 19 . O4 parsed_1bau 1
13 1 1 . . . . . . . . . 5 . N1 parsed_1bau 1
13 1 2 . . . . . . . . . 19 . N3 parsed_1bau 1
14 1 1 . . . . . . . . . 24 . O6 parsed_1bau 1
14 1 2 . . . . . . . . . 46 . N4 parsed_1bau 1
15 1 1 . . . . . . . . . 24 . N1 parsed_1bau 1
15 1 2 . . . . . . . . . 46 . N3 parsed_1bau 1
16 1 1 . . . . . . . . . 24 . N2 parsed_1bau 1
16 1 2 . . . . . . . . . 46 . O2 parsed_1bau 1
17 1 1 . . . . . . . . . 25 . O6 parsed_1bau 1
17 1 2 . . . . . . . . . 45 . N4 parsed_1bau 1
18 1 1 . . . . . . . . . 25 . N1 parsed_1bau 1
18 1 2 . . . . . . . . . 45 . N3 parsed_1bau 1
19 1 1 . . . . . . . . . 25 . N2 parsed_1bau 1
19 1 2 . . . . . . . . . 45 . O2 parsed_1bau 1
20 1 1 . . . . . . . . . 44 . O6 parsed_1bau 1
20 1 2 . . . . . . . . . 26 . N4 parsed_1bau 1
21 1 1 . . . . . . . . . 44 . N1 parsed_1bau 1
21 1 2 . . . . . . . . . 26 . N3 parsed_1bau 1
22 1 1 . . . . . . . . . 44 . N2 parsed_1bau 1
22 1 2 . . . . . . . . . 26 . O2 parsed_1bau 1
23 1 1 . . . . . . . . . 27 . N6 parsed_1bau 1
23 1 2 . . . . . . . . . 43 . O4 parsed_1bau 1
24 1 1 . . . . . . . . . 27 . N1 parsed_1bau 1
24 1 2 . . . . . . . . . 43 . N3 parsed_1bau 1
25 1 1 . . . . . . . . . 28 . N6 parsed_1bau 1
25 1 2 . . . . . . . . . 42 . O4 parsed_1bau 1
26 1 1 . . . . . . . . . 28 . N1 parsed_1bau 1
26 1 2 . . . . . . . . . 42 . N3 parsed_1bau 1
27 1 1 . . . . . . . . . 10 . O6 parsed_1bau 1
27 1 2 . . . . . . . . . 38 . N4 parsed_1bau 1
28 1 1 . . . . . . . . . 10 . N1 parsed_1bau 1
28 1 2 . . . . . . . . . 38 . N3 parsed_1bau 1
29 1 1 . . . . . . . . . 10 . N2 parsed_1bau 1
29 1 2 . . . . . . . . . 38 . O2 parsed_1bau 1
30 1 1 . . . . . . . . . 37 . O6 parsed_1bau 1
30 1 2 . . . . . . . . . 11 . N4 parsed_1bau 1
31 1 1 . . . . . . . . . 37 . N1 parsed_1bau 1
31 1 2 . . . . . . . . . 11 . N3 parsed_1bau 1
32 1 1 . . . . . . . . . 37 . N2 parsed_1bau 1
32 1 2 . . . . . . . . . 11 . O2 parsed_1bau 1
33 1 1 . . . . . . . . . 12 . O6 parsed_1bau 1
33 1 2 . . . . . . . . . 36 . N4 parsed_1bau 1
34 1 1 . . . . . . . . . 12 . N1 parsed_1bau 1
34 1 2 . . . . . . . . . 36 . N3 parsed_1bau 1
35 1 1 . . . . . . . . . 12 . N2 parsed_1bau 1
35 1 2 . . . . . . . . . 36 . O2 parsed_1bau 1
36 1 1 . . . . . . . . . 35 . O6 parsed_1bau 1
36 1 2 . . . . . . . . . 13 . N4 parsed_1bau 1
37 1 1 . . . . . . . . . 35 . N1 parsed_1bau 1
37 1 2 . . . . . . . . . 13 . N3 parsed_1bau 1
38 1 1 . . . . . . . . . 35 . N2 parsed_1bau 1
38 1 2 . . . . . . . . . 13 . O2 parsed_1bau 1
39 1 1 . . . . . . . . . 14 . O6 parsed_1bau 1
39 1 2 . . . . . . . . . 34 . N4 parsed_1bau 1
40 1 1 . . . . . . . . . 14 . N1 parsed_1bau 1
40 1 2 . . . . . . . . . 34 . N3 parsed_1bau 1
41 1 1 . . . . . . . . . 14 . N2 parsed_1bau 1
41 1 2 . . . . . . . . . 34 . O2 parsed_1bau 1
42 1 1 . . . . . . . . . 33 . O6 parsed_1bau 1
42 1 2 . . . . . . . . . 15 . N4 parsed_1bau 1
43 1 1 . . . . . . . . . 33 . N1 parsed_1bau 1
43 1 2 . . . . . . . . . 15 . N3 parsed_1bau 1
44 1 1 . . . . . . . . . 33 . N2 parsed_1bau 1
44 1 2 . . . . . . . . . 15 . O2 parsed_1bau 1
45 1 1 . . . . . . . . . 6 . N3 parsed_1bau 1
45 1 2 . . . . . . . . . 18 . O6 parsed_1bau 1
46 1 1 . . . . . . . . . 6 . O2 parsed_1bau 1
46 1 2 . . . . . . . . . 18 . N1 parsed_1bau 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 . . . . . 3.010 2.810 3.310 parsed_1bau 1
2 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
3 1 . . . . . 2.960 2.760 3.260 parsed_1bau 1
4 1 . . . . . 3.010 2.810 3.310 parsed_1bau 1
5 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
6 1 . . . . . 2.960 2.760 3.260 parsed_1bau 1
7 1 . . . . . 3.010 2.810 3.310 parsed_1bau 1
8 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
9 1 . . . . . 2.960 2.760 3.260 parsed_1bau 1
10 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
11 1 . . . . . 2.920 2.720 3.220 parsed_1bau 1
12 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
13 1 . . . . . 2.919 2.719 3.219 parsed_1bau 1
14 1 . . . . . 3.010 2.810 3.310 parsed_1bau 1
15 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
16 1 . . . . . 2.960 2.760 3.260 parsed_1bau 1
17 1 . . . . . 3.010 2.810 3.310 parsed_1bau 1
18 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
19 1 . . . . . 2.960 2.760 3.260 parsed_1bau 1
20 1 . . . . . 3.010 2.810 3.310 parsed_1bau 1
21 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
22 1 . . . . . 2.960 2.760 3.260 parsed_1bau 1
23 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
24 1 . . . . . 2.920 2.720 3.220 parsed_1bau 1
25 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
26 1 . . . . . 2.942 2.742 3.242 parsed_1bau 1
27 1 . . . . . 3.010 2.810 3.310 parsed_1bau 1
28 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
29 1 . . . . . 2.960 2.760 3.260 parsed_1bau 1
30 1 . . . . . 3.010 2.810 3.310 parsed_1bau 1
31 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
32 1 . . . . . 2.960 2.760 3.260 parsed_1bau 1
33 1 . . . . . 3.010 2.810 3.310 parsed_1bau 1
34 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
35 1 . . . . . 2.960 2.760 3.260 parsed_1bau 1
36 1 . . . . . 3.010 2.810 3.310 parsed_1bau 1
37 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
38 1 . . . . . 2.960 2.760 3.130 parsed_1bau 1
39 1 . . . . . 3.010 2.810 3.310 parsed_1bau 1
40 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
41 1 . . . . . 2.960 2.760 3.260 parsed_1bau 1
42 1 . . . . . 3.010 2.810 3.310 parsed_1bau 1
43 1 . . . . . 3.050 2.850 3.350 parsed_1bau 1
44 1 . . . . . 2.960 2.760 3.150 parsed_1bau 1
45 1 . . . . . 3.000 2.800 3.300 parsed_1bau 1
46 1 . . . . . 2.820 2.620 3.000 parsed_1bau 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
;
########################################
HB Distance Restraints for Base-Pairs #
########################################
G1-C23
distance constraint number 1
;
1 1 6 33 parsed_1bau 1
2 "distance constraint number 2" 10 1 10 33 parsed_1bau 1
3 "distance constraint number 3" 14 1 14 33 parsed_1bau 1
4
;
G2-C22
distance constraint number 7
;
20 1 21 33 parsed_1bau 1
5 "distance constraint number 8" 25 1 25 33 parsed_1bau 1
6 "distance constraint number 9" 29 1 29 33 parsed_1bau 1
7
;
C3-G21
distance constraint number 4
;
34 1 35 33 parsed_1bau 1
8 "distance constraint number 5" 39 1 39 33 parsed_1bau 1
9 "distance constraint number 6" 43 1 43 33 parsed_1bau 1
10
;
A4-U20
distance constraint number 10
;
48 1 49 34 parsed_1bau 1
11 "distance constraint number 11" 53 1 53 34 parsed_1bau 1
12
;
A5-U19
distance constraint number 10
;
58 1 59 34 parsed_1bau 1
13 "distance constraint number 11" 63 1 63 34 parsed_1bau 1
14
;
####################################################
Distance Restraints for Base-Pairs of IInd HAIR-PIN#
####################################################
G24-C46
distance constraint number 1
;
68 1 73 33 parsed_1bau 1
15 "distance constraint number 2" 77 1 77 33 parsed_1bau 1
16 "distance constraint number 3" 81 1 81 33 parsed_1bau 1
17
;
G25-C45
distance constraint number 7
;
86 1 87 33 parsed_1bau 1
18 "distance constraint number 8" 91 1 91 33 parsed_1bau 1
19 "distance constraint number 9" 95 1 95 33 parsed_1bau 1
20
;
C26-G44
distance constraint number 4
;
100 1 101 33 parsed_1bau 1
21 "distance constraint number 5" 105 1 105 33 parsed_1bau 1
22 "distance constraint number 6" 109 1 109 33 parsed_1bau 1
23
;
A27-U43
distance constraint number 10
;
114 1 115 34 parsed_1bau 1
24 "distance constraint number 11" 119 1 119 34 parsed_1bau 1
25
;
A28-U42
distance constraint number 10
;
124 1 125 34 parsed_1bau 1
26 "distance constraint number 11" 129 1 129 34 parsed_1bau 1
27
;
####################################
LOOP DUPLEX HB DISTANCE constraints#
####################################
G10-C38
distance constraint number 12
;
134 1 139 34 parsed_1bau 1
28 "distance constraint number 13" 143 1 143 34 parsed_1bau 1
29 "distance constraint number 14" 147 1 147 34 parsed_1bau 1
30
;
C11-G37
distance constraint number 4
;
152 1 153 33 parsed_1bau 1
31 "distance constraint number 5" 157 1 157 33 parsed_1bau 1
32 "distance constraint number 6" 161 1 161 33 parsed_1bau 1
33
;
G12-C36
distance constraint number 12
;
166 1 167 34 parsed_1bau 1
34 "distance constraint number 13" 171 1 171 34 parsed_1bau 1
35 "distance constraint number 14" 175 1 175 34 parsed_1bau 1
36
;
C13-G35
distance constraint number 4
;
180 1 181 33 parsed_1bau 1
37 "distance constraint number 5" 185 1 185 33 parsed_1bau 1
38 "distance constraint number 6" 189 1 189 33 parsed_1bau 1
39
;
G14-C34
distance constraint number 12
;
194 1 195 34 parsed_1bau 1
40 "distance constraint number 13" 199 1 199 34 parsed_1bau 1
41 "distance constraint number 14" 203 1 203 34 parsed_1bau 1
42
;
C15-G33
distance constraint number 4
;
208 1 209 33 parsed_1bau 1
43 "distance constraint number 5" 213 1 213 33 parsed_1bau 1
44 "distance constraint number 6" 217 1 217 33 parsed_1bau 1
45
;
###############################
RESTRAINTS FOR U.G WOBBLE BP #
###############################
U6-G18 (wobble)
distance constraint number 1
;
222 1 227 33 parsed_1bau 1
46 "distance constraint number 2" 231 1 231 33 parsed_1bau 1
stop_
save_
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