NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
532246 |
2l29   |
17127 | cing | 2-parsed | STAR | distance | hydrogen bond | simple | 49 |
data_2l29_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2l29
_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_2l29 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2l29
_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 2l29 "Master copy" parsed_2l29
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2l29
_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 2l29.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2l29 1
1 2l29.mr . . XPLOR/CNS 2 distance NOE ambi 414 parsed_2l29 1
1 2l29.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 79 parsed_2l29 1
1 2l29.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 217 parsed_2l29 1
1 2l29.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 22 parsed_2l29 1
1 2l29.mr . . XPLOR/CNS 6 distance "hydrogen bond" simple 49 parsed_2l29 1
1 2l29.mr . . XPLOR/CNS 7 distance NOE ambi 0 parsed_2l29 1
1 2l29.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2l29 1
stop_
save_
save_CNS/XPLOR_distance_constraints_6
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2l29
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 6
_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_2l29 1
2 1 . . . parsed_2l29 1
3 1 . . . parsed_2l29 1
4 1 . . . parsed_2l29 1
5 1 . . . parsed_2l29 1
6 1 . . . parsed_2l29 1
7 1 . . . parsed_2l29 1
8 1 . . . parsed_2l29 1
9 1 . . . parsed_2l29 1
10 1 . . . parsed_2l29 1
11 1 . . . parsed_2l29 1
12 1 . . . parsed_2l29 1
13 1 . . . parsed_2l29 1
14 1 . . . parsed_2l29 1
15 1 . . . parsed_2l29 1
16 1 . . . parsed_2l29 1
17 1 . . . parsed_2l29 1
18 1 . . . parsed_2l29 1
19 1 . . . parsed_2l29 1
20 1 . . . parsed_2l29 1
21 1 . . . parsed_2l29 1
22 1 . . . parsed_2l29 1
23 1 . . . parsed_2l29 1
24 1 . . . parsed_2l29 1
25 1 . . . parsed_2l29 1
26 1 . . . parsed_2l29 1
27 1 . . . parsed_2l29 1
28 1 . . . parsed_2l29 1
29 1 . . . parsed_2l29 1
30 1 . . . parsed_2l29 1
31 1 . . . parsed_2l29 1
32 1 . . . parsed_2l29 1
33 1 . . . parsed_2l29 1
34 1 . . . parsed_2l29 1
35 1 . . . parsed_2l29 1
36 1 . . . parsed_2l29 1
37 1 . . . parsed_2l29 1
38 1 . . . parsed_2l29 1
39 1 . . . parsed_2l29 1
40 1 . . . parsed_2l29 1
41 1 . . . parsed_2l29 1
42 1 . . . parsed_2l29 1
43 1 . . . parsed_2l29 1
44 1 . . . parsed_2l29 1
45 1 . . . parsed_2l29 1
46 1 . . . parsed_2l29 1
47 1 . . . parsed_2l29 1
48 1 . . . parsed_2l29 1
49 1 . . . parsed_2l29 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 . . . . . . . . " B" 12 . O parsed_2l29 1
1 1 2 . . . . . . . . " B" 16 . N parsed_2l29 1
2 1 1 . . . . . . . . " B" 13 . O parsed_2l29 1
2 1 2 . . . . . . . . " B" 17 . N parsed_2l29 1
3 1 1 . . . . . . . . " B" 14 . O parsed_2l29 1
3 1 2 . . . . . . . . " B" 18 . N parsed_2l29 1
4 1 1 . . . . . . . . " B" 15 . O parsed_2l29 1
4 1 2 . . . . . . . . " B" 19 . N parsed_2l29 1
5 1 1 . . . . . . . . " B" 16 . O parsed_2l29 1
5 1 2 . . . . . . . . " B" 19 . N parsed_2l29 1
6 1 1 . . . . . . . . " B" 16 . O parsed_2l29 1
6 1 2 . . . . . . . . " B" 20 . N parsed_2l29 1
7 1 1 . . . . . . . . " B" 17 . O parsed_2l29 1
7 1 2 . . . . . . . . " B" 21 . N parsed_2l29 1
8 1 1 . . . . . . . . " B" 43 . O parsed_2l29 1
8 1 2 . . . . . . . . " B" 47 . N parsed_2l29 1
9 1 1 . . . . . . . . " B" 53 . O parsed_2l29 1
9 1 2 . . . . . . . . " B" 56 . N parsed_2l29 1
10 1 1 . . . . . . . . " B" 53 . O parsed_2l29 1
10 1 2 . . . . . . . . " B" 57 . N parsed_2l29 1
11 1 1 . . . . . . . . " B" 55 . O parsed_2l29 1
11 1 2 . . . . . . . . " B" 59 . N parsed_2l29 1
12 1 1 . . . . . . . . " B" 56 . O parsed_2l29 1
12 1 2 . . . . . . . . " B" 60 . N parsed_2l29 1
13 1 1 . . . . . . . . " A" 1518 . O parsed_2l29 1
13 1 2 . . . . . . . . " A" 1527 . N parsed_2l29 1
14 1 1 . . . . . . . . " A" 1525 . O parsed_2l29 1
14 1 2 . . . . . . . . " A" 1520 . N parsed_2l29 1
15 1 1 . . . . . . . . " A" 1527 . O parsed_2l29 1
15 1 2 . . . . . . . . " A" 1518 . N parsed_2l29 1
16 1 1 . . . . . . . . " A" 1538 . O parsed_2l29 1
16 1 2 . . . . . . . . " A" 1550 . N parsed_2l29 1
17 1 1 . . . . . . . . " A" 1540 . O parsed_2l29 1
17 1 2 . . . . . . . . " A" 1548 . N parsed_2l29 1
18 1 1 . . . . . . . . " A" 1547 . O parsed_2l29 1
18 1 2 . . . . . . . . " A" 1568 . N parsed_2l29 1
19 1 1 . . . . . . . . " A" 1548 . O parsed_2l29 1
19 1 2 . . . . . . . . " A" 1540 . N parsed_2l29 1
20 1 1 . . . . . . . . " A" 1549 . O parsed_2l29 1
20 1 2 . . . . . . . . " A" 1566 . N parsed_2l29 1
21 1 1 . . . . . . . . " A" 1550 . O parsed_2l29 1
21 1 2 . . . . . . . . " A" 1538 . N parsed_2l29 1
22 1 1 . . . . . . . . " A" 1562 . O parsed_2l29 1
22 1 2 . . . . . . . . " A" 1577 . N parsed_2l29 1
23 1 1 . . . . . . . . " A" 1564 . O parsed_2l29 1
23 1 2 . . . . . . . . " A" 1551 . N parsed_2l29 1
24 1 1 . . . . . . . . " A" 1565 . O parsed_2l29 1
24 1 2 . . . . . . . . " A" 1574 . N parsed_2l29 1
25 1 1 . . . . . . . . " A" 1566 . O parsed_2l29 1
25 1 2 . . . . . . . . " A" 1549 . N parsed_2l29 1
26 1 1 . . . . . . . . " A" 1575 . O parsed_2l29 1
26 1 2 . . . . . . . . " A" 1564 . N parsed_2l29 1
27 1 1 . . . . . . . . " A" 1582 . O parsed_2l29 1
27 1 2 . . . . . . . . " A" 1589 . N parsed_2l29 1
28 1 1 . . . . . . . . " A" 1584 . O parsed_2l29 1
28 1 2 . . . . . . . . " A" 1587 . N parsed_2l29 1
29 1 1 . . . . . . . . " A" 1587 . O parsed_2l29 1
29 1 2 . . . . . . . . " A" 1584 . N parsed_2l29 1
30 1 1 . . . . . . . . " A" 1588 . O parsed_2l29 1
30 1 2 . . . . . . . . " A" 1612 . N parsed_2l29 1
31 1 1 . . . . . . . . " A" 1590 . O parsed_2l29 1
31 1 2 . . . . . . . . " A" 1610 . N parsed_2l29 1
32 1 1 . . . . . . . . " A" 1592 . O parsed_2l29 1
32 1 2 . . . . . . . . " A" 1608 . N parsed_2l29 1
33 1 1 . . . . . . . . " A" 1604 . O parsed_2l29 1
33 1 2 . . . . . . . . " A" 1598 . N parsed_2l29 1
34 1 1 . . . . . . . . " A" 1607 . O parsed_2l29 1
34 1 2 . . . . . . . . " A" 1636 . N parsed_2l29 1
35 1 1 . . . . . . . . " A" 1608 . O parsed_2l29 1
35 1 2 . . . . . . . . " A" 1592 . N parsed_2l29 1
36 1 1 . . . . . . . . " A" 1610 . O parsed_2l29 1
36 1 2 . . . . . . . . " A" 1590 . N parsed_2l29 1
37 1 1 . . . . . . . . " A" 1611 . O parsed_2l29 1
37 1 2 . . . . . . . . " A" 1640 . N parsed_2l29 1
38 1 1 . . . . . . . . " A" 1612 . O parsed_2l29 1
38 1 2 . . . . . . . . " A" 1588 . N parsed_2l29 1
39 1 1 . . . . . . . . " A" 1613 . O parsed_2l29 1
39 1 2 . . . . . . . . " A" 1642 . N parsed_2l29 1
40 1 1 . . . . . . . . " A" 1625 . O parsed_2l29 1
40 1 2 . . . . . . . . " A" 1639 . N parsed_2l29 1
41 1 1 . . . . . . . . " A" 1628 . O parsed_2l29 1
41 1 2 . . . . . . . . " A" 1637 . N parsed_2l29 1
42 1 1 . . . . . . . . " A" 1630 . O parsed_2l29 1
42 1 2 . . . . . . . . " A" 1634 . N parsed_2l29 1
43 1 1 . . . . . . . . " A" 1634 . O parsed_2l29 1
43 1 2 . . . . . . . . " A" 1607 . N parsed_2l29 1
44 1 1 . . . . . . . . " A" 1635 . O parsed_2l29 1
44 1 2 . . . . . . . . " A" 1630 . N parsed_2l29 1
45 1 1 . . . . . . . . " A" 1636 . O parsed_2l29 1
45 1 2 . . . . . . . . " A" 1609 . N parsed_2l29 1
46 1 1 . . . . . . . . " A" 1637 . O parsed_2l29 1
46 1 2 . . . . . . . . " A" 1627 . N parsed_2l29 1
47 1 1 . . . . . . . . " A" 1638 . O parsed_2l29 1
47 1 2 . . . . . . . . " A" 1611 . N parsed_2l29 1
48 1 1 . . . . . . . . " A" 1639 . O parsed_2l29 1
48 1 2 . . . . . . . . " A" 1625 . N parsed_2l29 1
49 1 1 . . . . . . . . " A" 1640 . O parsed_2l29 1
49 1 2 . . . . . . . . " A" 1613 . N parsed_2l29 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 . . . . . 2.8 2.4 3.3 parsed_2l29 1
2 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
3 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
4 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
5 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
6 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
7 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
8 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
9 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
10 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
11 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
12 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
13 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
14 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
15 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
16 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
17 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
18 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
19 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
20 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
21 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
22 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
23 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
24 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
25 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
26 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
27 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
28 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
29 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
30 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
31 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
32 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
33 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
34 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
35 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
36 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
37 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
38 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
39 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
40 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
41 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
42 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
43 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
44 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
45 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
46 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
47 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
48 1 . . . . . 2.8 2.4 3.3 parsed_2l29 1
49 1 . . . . . 2.8 2.4 3.3 parsed_2l29 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 =========================================================== 1 1 1 1 parsed_2l29 1
2
;
mainchain hydrogen bond distance restraints
automatically generated by script hydrogen_bonds.inp
O--N distance <= 3.2 Angstrom
C--O--N angle >= 120.0 degrees
input structure file: /home/chxcw/Structure_calc/Triple/Complex/ARIA2/run103/cns/begin/Complex.psf
input coordinate file: /home/chxcw/Structure_calc/Triple/Complex/ARIA2/run103/structures/refine/Complex_258_water.pdb
CNS version: 1.2 date: 22-Jan-2010 user: chxcw
;
2 1 8 51 parsed_2l29 1
3 =========================================================== 9 1 9 1 parsed_2l29 1
4
;
assign ( segid " B" and resid 18 and name O )
( segid " B" and resid 21 and name N ) 2.8 0.4 0.5
;
30 1 31 63 parsed_2l29 1
5
;
assign ( segid " B" and resid 44 and name O )
( segid " B" and resid 48 and name N ) 2.8 0.4 0.5
assign ( segid " B" and resid 45 and name O )
( segid " B" and resid 49 and name N ) 2.8 0.4 0.5
;
39 1 43 63 parsed_2l29 1
6 =========================================================== 57 1 57 1 parsed_2l29 1
7
;
mainchain hydrogen bond distance restraints
automatically generated by script hydrogen_bonds.inp
O--N distance <= 3.2 Angstrom
C--O--N angle >= 120.0 degrees
input structure file: /home/chxcw/Structure_calculations/Triple/run1/begin/Triple.psf
input coordinate file: triple_hadded_renum.pdb
CNS version: 1.2 date: 30-Jan-2009 user: chxcw
;
58 1 64 51 parsed_2l29 1
8 =========================================================== 65 1 65 1 parsed_2l29 1
9
;
assign ( segid " A" and resid 1542 and name N )
( segid " A" and resid 1546 and name O ) 2.8 0.4 0.5
;
82 1 83 65 parsed_2l29 1
stop_
save_
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