NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
572104 |
2miy   |
19698 | cing | 2-parsed | STAR | dihedral angle | 26 |
data_2miy_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2miy
_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_2miy 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2miy
_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 2miy "Master copy" parsed_2miy
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2miy
_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 2miy.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2miy 1
1 2miy.mr . . XPLOR/CNS 2 distance NOE simple 865 parsed_2miy 1
1 2miy.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 122 parsed_2miy 1
1 2miy.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 221 parsed_2miy 1
1 2miy.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 26 parsed_2miy 1
1 2miy.mr . . XPLOR/CNS 6 unknown "Not applicable" "Not applicable" 0 parsed_2miy 1
1 2miy.mr . . XPLOR/CNS 7 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2miy 1
1 2miy.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2miy 1
stop_
save_
save_CNS/XPLOR_dihedral_5
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2miy
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 5
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . O4' . $nchir ADE N9 . $nchir . C2' . $nchir . H1' parsed_2miy 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C1' . $nchir . C3' . $nchir . O2' . $nchir . H2' parsed_2miy 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C2' . $nchir . C4' . $nchir . O3' . $nchir . H3' parsed_2miy 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C3' . $nchir . C5' . $nchir . O4' . $nchir . H4' parsed_2miy 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C4' . $nchir . O5' . $nchir . H5'' . $nchir . H5' parsed_2miy 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . O4' . $nchir ADE N9 . $nchir . C2' . $nchir . H1' parsed_2miy 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C1' . $nchir . C3' . $nchir . O2' . $nchir . H2' parsed_2miy 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C2' . $nchir . C4' . $nchir . O3' . $nchir . H3' parsed_2miy 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C3' . $nchir . C5' . $nchir . O4' . $nchir . H4' parsed_2miy 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C4' . $nchir . O5' . $nchir . H5'' . $nchir . H5' parsed_2miy 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . O4' . $nchir ADE N9 . $nchir . C2' . $nchir . H1' parsed_2miy 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C1' . $nchir . C3' . $nchir . O2' . $nchir . H2' parsed_2miy 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C2' . $nchir . C4' . $nchir . O3' . $nchir . H3' parsed_2miy 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C3' . $nchir . C5' . $nchir . O4' . $nchir . H4' parsed_2miy 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C4' . $nchir . O5' . $nchir . H5'' . $nchir . H5' parsed_2miy 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . O4' . $nchir ADE N9 . $nchir . C2' . $nchir . H1' parsed_2miy 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C1' . $nchir . C3' . $nchir . O2' . $nchir . H2' parsed_2miy 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C2' . $nchir . C4' . $nchir . O3' . $nchir . H3' parsed_2miy 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C3' . $nchir . C5' . $nchir . O4' . $nchir . H4' parsed_2miy 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C4' . $nchir . O5' . $nchir . H5'' . $nchir . H5' parsed_2miy 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin . H21 . $namin . N2 . $namin . C2 . $namin . N1 parsed_2miy 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin . H22 . $namin . N2 . $namin . C2 . $namin . N3 parsed_2miy 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin2 . H41 . $namin2 . N4 . $namin2 . C4 . $namin2 . N3 parsed_2miy 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin2 . H42 . $namin2 . N4 . $namin2 . C4 . $namin2 . C5 parsed_2miy 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin3 . H61 . $namin3 . N6 . $namin3 . C6 . $namin3 . N1 parsed_2miy 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin3 . H62 . $namin3 . N6 . $namin3 . C6 . $namin3 . C5 parsed_2miy 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 "message=on echo=on" 1 1 1 26 parsed_2miy 1
2 "changed from H2'' for use on ribose--jem" 22 38 22 38 parsed_2miy 1
3 "changed from H2'' for use on ribose--jem" 66 38 66 38 parsed_2miy 1
4 "changed from H2'' for use on ribose--jem" 110 38 110 38 parsed_2miy 1
5 "changed from H2'' for use on ribose--jem" 154 38 154 38 parsed_2miy 1
6 "{* keep Gua amino groups flat *}" 179 1 179 34 parsed_2miy 1
7 "{* keep cytosine amino flat *}" 200 1 200 32 parsed_2miy 1
8 "{* keep adenine amino flat *}" 222 1 222 31 parsed_2miy 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
;
for $nchir in (1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16) loop chiral
restraints dihedral
scale= 1.0
;
3 1 7 11 parsed_2miy 1
2
;
end
end loop chiral
for $nchir in (17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32) loop chiral
restraints dihedral
scale= 1.0
;
43 1 51 11 parsed_2miy 1
3
;
end
end loop chiral
for $nchir in (33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48) loop chiral
restraints dihedral
scale= 1.0
;
87 1 95 11 parsed_2miy 1
4
;
end
end loop chiral
for $nchir in (49 50 51 52 53 54 55 56 57 58) loop chiral
restraints dihedral
scale= 1.0
;
131 1 139 11 parsed_2miy 1
5
;
end
end loop chiral
!{* keep Gua amino groups flat *}
for $namin in (-1 4 5 7 12 26 37 39 40 47 53 54 56 59) loop amino
restraints dihedral
scale= 1.0
;
175 1 184 11 parsed_2miy 1
6
;
end
end loop amino
!{* keep cytosine amino flat *}
for $namin2 in (1 8 13 20 22 23 27 34 36 38 45 46 48 49) loop amino2
restraints dihedral
scale= 1.0
;
196 1 205 11 parsed_2miy 1
7
;
end
end loop amino2
!{* keep adenine amino flat *}
for $namin3 in (11 21 24 25 28 30 33 35 41 43 44 50 51 52 55 57 58) loop amino3
restraints dihedral
scale= 1.0
;
218 1 227 11 parsed_2miy 1
8
;
end
end loop amino3
;
240 1 242 15 parsed_2miy 1
stop_
save_
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