NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
51306 |
2k69   |
15860 | cing | 2-parsed | STAR | dihedral angle | 27 |
data_2k69_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2k69
_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_2k69 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2k69
_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 2k69 "Master copy" parsed_2k69
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2k69
_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 2k69.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2k69 1
1 2k69.mr . . XPLOR/CNS 2 distance NOE simple 411 parsed_2k69 1
1 2k69.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 28 parsed_2k69 1
1 2k69.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 27 parsed_2k69 1
1 2k69.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2k69 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2k69
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . $1 . O5' . $1 . C5' . $1 . C4' . $1 . C3' parsed_2k69 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . $b . O3' . $1 . P . $1 . O5' . $1 . C5' parsed_2k69 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . $1 . P . $1 . O5' . $1 . C5' . $1 . C4' parsed_2k69 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -60.0 . . $1 . C3' . $1 . O3' . $a . P . $a . O5' parsed_2k69 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 10.0 . . $1 . c4' . $1 . o4' . $1 . c1' . $1 . c2' parsed_2k69 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3.0 63.0 . . $1 . o4' . $1 . c1' . $1 . c2' . $1 . c3' parsed_2k69 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.0 8.0 . . $1 . c1' . $1 . c2' . $1 . c3' . $1 . c4' parsed_2k69 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 34.0 . . $1 . c2' . $1 . c3' . $1 . c4' . $1 . o4' parsed_2k69 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -14.0 46.0 . . $1 . c3' . $1 . c4' . $1 . o4' . $1 . c1' parsed_2k69 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.0 80.0 . . $1 . O5' . $1 . C5' . $1 . C4' . $1 . C3' parsed_2k69 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . $b . O3' . $1 . P . $1 . O5' . $1 . C5' parsed_2k69 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -160.0 . . $1 . P . $1 . O5' . $1 . C5' . $1 . C4' parsed_2k69 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -70.0 . . $1 . C3' . $1 . O3' . $a . P . $a . O5' parsed_2k69 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.0 0.0 . . $1 . c4' . $1 . o4' . $1 . c1' . $1 . c2' parsed_2k69 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13.0 53.0 . . $1 . o4' . $1 . c1' . $1 . c2' . $1 . c3' parsed_2k69 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.0 -2.0 . . $1 . c1' . $1 . c2' . $1 . c3' . $1 . c4' parsed_2k69 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -16.0 24.0 . . $1 . c2' . $1 . c3' . $1 . c4' . $1 . o4' parsed_2k69 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -4.0 36.0 . . $1 . c3' . $1 . c4' . $1 . o4' . $1 . c1' parsed_2k69 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.0 10.0 . . $1 . c4' . $1 . o4' . $1 . c1' . $1 . c2' parsed_2k69 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3.0 63.0 . . $1 . o4' . $1 . c1' . $1 . c2' . $1 . c3' parsed_2k69 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.0 8.0 . . $1 . c1' . $1 . c2' . $1 . c3' . $1 . c4' parsed_2k69 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 34.0 . . $1 . c2' . $1 . c3' . $1 . c4' . $1 . o4' parsed_2k69 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -14.0 46.0 . . $1 . c3' . $1 . c4' . $1 . o4' . $1 . c1' parsed_2k69 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -100.0 . . $1 . O4' . $1 . C1' . $1 . N9 . $1 . C4 parsed_2k69 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -90.0 . . $1 . O4' . $1 . C1' . $1 . N9 . $1 . C4 parsed_2k69 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.00 -100.00 . . $1 . O4' . $1 . C1' . $1 . N1 . $1 . C2 parsed_2k69 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.00 -90.00 . . $1 . O4' . $1 . C1' . $1 . N1 . $1 . C2 parsed_2k69 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 angles 1 1 1 1 parsed_2k69 1
2 ====> 8 1 8 1 parsed_2k69 1
3 "* Select nucleotides to be restrained. *" 8 36 8 36 parsed_2k69 1
4 "* gamma *" 20 63 20 63 parsed_2k69 1
5 "* alpha *" 25 64 25 64 parsed_2k69 1
6 "* beta *" 30 65 30 65 parsed_2k69 1
7 "* zeta *" 35 65 35 65 parsed_2k69 1
8 "* nu0 *" 40 66 40 66 parsed_2k69 1
9 "* nu1 *" 45 65 45 65 parsed_2k69 1
10 "* nu2 *" 50 65 50 65 parsed_2k69 1
11 "* nu3 *" 55 65 55 65 parsed_2k69 1
12 "* nu4 *" 60 65 60 65 parsed_2k69 1
13 ====> 67 1 67 1 parsed_2k69 1
14 "* Select nucleotides to be restrained. *" 67 36 67 36 parsed_2k69 1
15 "* gamma *" 79 63 79 63 parsed_2k69 1
16 "* alpha *" 84 64 84 64 parsed_2k69 1
17 "* beta *" 89 65 89 65 parsed_2k69 1
18 "* zeta *" 94 65 94 65 parsed_2k69 1
19 "* nu0 *" 99 66 99 66 parsed_2k69 1
20 "* nu1 *" 104 65 104 65 parsed_2k69 1
21 "* nu2 *" 109 65 109 65 parsed_2k69 1
22 "* nu3 *" 114 65 114 65 parsed_2k69 1
23 "* nu4 *" 119 65 119 65 parsed_2k69 1
24 ====> 127 1 127 1 parsed_2k69 1
25 "* Select nucleotides to be restrained. *" 127 36 127 36 parsed_2k69 1
26 "* nu0 *" 139 66 139 66 parsed_2k69 1
27 "* nu1 *" 144 65 144 65 parsed_2k69 1
28 "* nu2 *" 149 65 149 65 parsed_2k69 1
29 "* nu3 *" 154 65 154 65 parsed_2k69 1
30 "* nu4 *" 159 65 159 65 parsed_2k69 1
31 ====> 169 1 169 1 parsed_2k69 1
32 "* Select purines to be restrained. *" 169 36 169 36 parsed_2k69 1
33 "* chi *" 177 64 177 64 parsed_2k69 1
34 ====> 183 1 183 1 parsed_2k69 1
35 "* Select purines to be restrained. *" 183 36 183 36 parsed_2k69 1
36 "* chi *" 191 64 191 64 parsed_2k69 1
37 ====> 198 1 198 1 parsed_2k69 1
38 "* Select pyrimidines to be restrained. *" 198 36 198 36 parsed_2k69 1
39 "* chi *" 206 65 206 65 parsed_2k69 1
40 ====> 212 1 212 1 parsed_2k69 1
41 "* Select pyrimidines to be restrained. *" 212 36 212 36 parsed_2k69 1
42 "* chi *" 220 65 220 65 parsed_2k69 1
stop_
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1
;
restraints dihedral
nassign=1000
for $1 in (
{====>} {* Select nucleotides to be restrained. *}
1 7 11 17
) loop dihe
evaluate($a=$1+1)
evaluate($b=$1-1)
;
3 1 14 22 parsed_2k69 1
2
;
end loop dihe
for $1 in (
{====>} {* Select nucleotides to be restrained. *}
2 3 4 5 6 12 13 14 15 16
) loop dihe
evaluate($a=$1+1)
evaluate($b=$1-1)
;
63 2 73 22 parsed_2k69 1
3
;
end loop dihe
for $1 in (
{====>} {* Select nucleotides to be restrained. *}
8 9 10
) loop dihe
evaluate($a=$1+1)
evaluate($b=$1-1)
;
122 2 133 22 parsed_2k69 1
4
;
end loop dihe
for $1 in (
{====>} {* Select purines to be restrained. *}
3 4 12 13 16
) loop dihe
;
164 2 172 23 parsed_2k69 1
5
;
end loop dihe
for $1 in (
{====>} {* Select purines to be restrained. *}
11 17
) loop dihe
;
179 1 186 23 parsed_2k69 1
6
;
end loop dihe
for $1 in (
{====>} {* Select pyrimidines to be restrained. *}
2 5 6 14 15
) loop dihe
;
193 1 201 23 parsed_2k69 1
7
;
end loop dihe
for $1 in (
{====>} {* Select pyrimidines to be restrained. *}
1 7
) loop dihe
;
208 1 215 23 parsed_2k69 1
8
;
end loop dihe
scale=20.0
end
;
222 1 226 3 parsed_2k69 1
stop_
save_
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