NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
532179 |
2lk3   |
17972 | cing | 2-parsed | STAR | dihedral angle | 17 |
data_2lk3_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lk3
_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_2lk3 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lk3
_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 2lk3 "Master copy" parsed_2lk3
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lk3
_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 2lk3.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lk3 1
1 2lk3.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 47 parsed_2lk3 1
1 2lk3.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 92 parsed_2lk3 1
1 2lk3.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 17 parsed_2lk3 1
1 2lk3.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2lk3 1
1 2lk3.mr . . XPLOR/CNS 6 distance NOE simple 0 parsed_2lk3 1
1 2lk3.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lk3 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2lk3
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -145.0 . . 1 . O4' . 1 . C1' . 1 . N9 . 1 . C4 parsed_2lk3 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -145.0 . . 2 . O4' . 2 . C1' . 2 . N9 . 2 . C4 parsed_2lk3 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -105.0 . . 3 . O4' . 3 . C1' . 3 . N1 . 3 . C2 parsed_2lk3 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -145.0 . . 7 . O4' . 7 . C1' . 7 . N9 . 7 . C4 parsed_2lk3 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -145.0 . . 8 . O4' . 8 . C1' . 8 . N9 . 8 . C4 parsed_2lk3 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -145.0 . . 9 . O4' . 9 . C1' . 9 . N1 . 9 . C2 parsed_2lk3 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -105.0 . . 10 . O4' . 10 . C1' . 10 . N1 . 10 . C2 parsed_2lk3 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -145.0 . . 11 . O4' . 11 . C1' . 11 . N9 . 11 . C4 parsed_2lk3 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -145.0 . . 16 . O4' . 16 . C1' . 16 . N1 . 16 . C2 parsed_2lk3 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -190.0 -130.0 . . 17 . O4' . 17 . C1' . 17 . N9 . 17 . C4 parsed_2lk3 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -190.0 -130.0 . . 18 . O4' . 18 . C1' . 18 . N9 . 18 . C4 parsed_2lk3 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -145.0 . . 19 . O4' . 19 . C1' . 19 . N1 . 19 . C2 parsed_2lk3 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -190.0 -130.0 . . 20 . O4' . 20 . C1' . 20 . N1 . 20 . C2 parsed_2lk3 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -190.0 -130.0 . . 21 . O4' . 21 . C1' . 21 . N1 . 21 . C2 parsed_2lk3 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -190.0 -130.0 . . 22 . O4' . 22 . C1' . 22 . N1 . 22 . C2 parsed_2lk3 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -145.0 . . 23 . O4' . 23 . C1' . 23 . N1 . 23 . C2 parsed_2lk3 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.0 -145.0 . . 24 . O4' . 24 . C1' . 24 . N1 . 24 . C2 parsed_2lk3 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 "*dihedral restraints for chi angle to specify syn or anti*" 1 1 1 1 parsed_2lk3 1
2 *G1* 3 1 3 1 parsed_2lk3 1
3 *anti* 7 58 7 58 parsed_2lk3 1
4 *G2* 9 1 9 1 parsed_2lk3 1
5 *anti* 13 58 13 58 parsed_2lk3 1
6 *C3* 15 1 15 1 parsed_2lk3 1
7 *anti* 19 58 19 58 parsed_2lk3 1
8
;
{*U4*}
assign (resi 4 and name O4' )
(resi 4 and name C1' )
(resi 4 and name N1 )
(resi 4 and name C2 ) 1.0 -160.0 15.0 2 {*anti*}
{*U5*}
assign (resi 5 and name O4' )
(resi 5 and name C1' )
(resi 5 and name N1 )
(resi 5 and name C2 ) 1.0 -160.0 15.0 2 {*anti*}
{*A6*}
assign (resi 6 and name O4' )
(resi 6 and name C1' )
(resi 6 and name N9 )
(resi 6 and name C4 ) 1.0 -160.0 15.0 2 {*anti*}
;
21 1 37 67 parsed_2lk3 1
9 *G7* 39 1 39 1 parsed_2lk3 1
10 *anti* 43 58 43 58 parsed_2lk3 1
11 *A8* 45 1 45 1 parsed_2lk3 1
12 *anti* 49 58 49 58 parsed_2lk3 1
13 *U9* 51 1 51 1 parsed_2lk3 1
14 *anti* 55 58 55 58 parsed_2lk3 1
15 *C10* 57 1 57 1 parsed_2lk3 1
16 *anti* 61 58 61 58 parsed_2lk3 1
17 *A11* 63 1 63 1 parsed_2lk3 1
18 *anti* 67 58 67 58 parsed_2lk3 1
19
;
{*G12*}
assign (resi 12 and name O4' )
(resi 12 and name C1' )
(resi 12 and name N9 )
(resi 12 and name C4 ) 1.0 -160.0 30.0 2 {*anti*}
{*A13*}
assign (resi 13 and name O4' )
(resi 13 and name C1' )
(resi 13 and name N9 )
(resi 13 and name C4 ) 1.0 -160.0 30.0 2 {*anti*}
{*A14*}
assign (resi 14 and name O4' )
(resi 14 and name C1' )
(resi 14 and name N9 )
(resi 14 and name C4 ) 1.0 -160.0 30.0 2 {*anti*}
{*A15*}
assign (resi 15 and name O4' )
(resi 15 and name C1' )
(resi 15 and name N9 )
(resi 15 and name C4 ) 1.0 -160.0 30.0 2 {*anti*}
;
69 1 91 67 parsed_2lk3 1
20 *U16* 93 1 93 1 parsed_2lk3 1
21 *anti* 97 58 97 58 parsed_2lk3 1
22 *G17* 99 1 99 1 parsed_2lk3 1
23 *anti* 103 58 103 58 parsed_2lk3 1
24 *A18* 105 1 105 1 parsed_2lk3 1
25 *anti* 109 58 109 58 parsed_2lk3 1
26 *U19* 111 1 111 1 parsed_2lk3 1
27 *anti* 115 58 115 58 parsed_2lk3 1
28 *C20* 117 1 117 1 parsed_2lk3 1
29 *anti* 121 58 121 58 parsed_2lk3 1
30 *A21* 123 1 123 1 parsed_2lk3 1
31 *anti* 127 58 127 58 parsed_2lk3 1
32 *G22* 129 1 129 1 parsed_2lk3 1
33 *anti* 133 58 133 58 parsed_2lk3 1
34 *C23* 135 1 135 1 parsed_2lk3 1
35 *anti* 139 58 139 58 parsed_2lk3 1
36 *C24* 141 1 141 1 parsed_2lk3 1
37 *anti* 145 58 145 58 parsed_2lk3 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 7:54:33 PM GMT (wattos1)