NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
53357 |
2qh3   |
7404 | cing | 2-parsed | STAR | dihedral angle | 17 |
data_2qh3_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2qh3
_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_2qh3 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2qh3
_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 2qh3 "Master copy" parsed_2qh3
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2qh3
_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 2qh3.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2qh3 1
1 2qh3.mr . . XPLOR/CNS 2 distance NOE simple 497 parsed_2qh3 1
1 2qh3.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 166 parsed_2qh3 1
1 2qh3.mr . . XPLOR/CNS 4 planarity "Not applicable" "Not applicable" 0 parsed_2qh3 1
1 2qh3.mr . . XPLOR/CNS 5 stereochemistry chirality "Not applicable" 0 parsed_2qh3 1
1 2qh3.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 17 parsed_2qh3 1
1 2qh3.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2qh3 1
stop_
save_
save_CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2qh3
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 6
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin . H21 . $namin . N2 . $namin . C2 . $namin . N1 parsed_2qh3 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin . H22 . $namin . N2 . $namin . C2 . $namin . N3 parsed_2qh3 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin2 . H41 . $namin2 . N4 . $namin2 . C4 . $namin2 . N3 parsed_2qh3 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin2 . H42 . $namin2 . N4 . $namin2 . C4 . $namin2 . C5 parsed_2qh3 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin3 . H61 . $namin3 . N6 . $namin3 . C6 . $namin3 . N1 parsed_2qh3 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin3 . H62 . $namin3 . N6 . $namin3 . C6 . $namin3 . C5 parsed_2qh3 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . O4' . $nchir ADE N9 . $nchir . C2' . $nchir . H1' parsed_2qh3 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C1' . $nchir . C3' . $nchir . O2' . $nchir . H2' parsed_2qh3 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C2' . $nchir . C4' . $nchir . O3' . $nchir . H3' parsed_2qh3 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C3' . $nchir . C5' . $nchir . O4' . $nchir . H4' parsed_2qh3 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50.0 90.0 . . $nchir . C4' . $nchir . O5' . $nchir . H5'' . $nchir . H5' parsed_2qh3 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin . H21 . $namin . N2 . $namin . C2 . $namin . N1 parsed_2qh3 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin . H22 . $namin . N2 . $namin . C2 . $namin . N3 parsed_2qh3 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin2 . H41 . $namin2 . N4 . $namin2 . C4 . $namin2 . N3 parsed_2qh3 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin2 . H42 . $namin2 . N4 . $namin2 . C4 . $namin2 . C5 parsed_2qh3 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin3 . H61 . $namin3 . N6 . $namin3 . C6 . $namin3 . N1 parsed_2qh3 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -3.0 3.0 . . $namin3 . H62 . $namin3 . N6 . $namin3 . C6 . $namin3 . C5 parsed_2qh3 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 "{* keep Gua amino groups flat *}" 1 1 1 34 parsed_2qh3 1
2 "{* keep cytosine amino flat *}" 22 1 22 32 parsed_2qh3 1
3 "{* keep adenine amino flat *}" 44 1 44 31 parsed_2qh3 1
4 RDC 63 1 63 5 parsed_2qh3 1
5 "changed from H2'' for use on ribose--jem" 77 38 77 38 parsed_2qh3 1
6 "{* keep Gua amino groups flat *}" 103 1 103 34 parsed_2qh3 1
7 "{* keep cytosine amino flat *}" 124 1 124 32 parsed_2qh3 1
8 "{* keep adenine amino flat *}" 146 1 146 31 parsed_2qh3 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 $namin in (1 2 4 6 14 16 17) loop amino
restraints dihedral
scale= 1.0
;
2 1 6 11 parsed_2qh3 1
2
;
end
end loop amino
!{* keep cytosine amino flat *}
for $namin2 in (7 8 12 18 20 22 23) loop amino2
restraints dihedral
scale= 1.0
;
18 1 27 11 parsed_2qh3 1
3
;
end
end loop amino2
!{* keep adenine amino flat *}
for $namin3 in (3 11 19) loop amino3
restraints dihedral
scale= 1.0
;
40 1 49 11 parsed_2qh3 1
4
;
end
end loop chiral
!{* keep Gua amino groups flat *}
for $namin in (1 2 4 6 14 16 17) loop amino
restraints dihedral
scale= 1.0
;
98 1 108 11 parsed_2qh3 1
5
;
end
end loop amino
!{* keep cytosine amino flat *}
for $namin2 in (7 8 12 18 20 22 23) loop amino2
restraints dihedral
scale= 1.0
;
120 1 129 11 parsed_2qh3 1
6
;
end
end loop amino2
!{* keep adenine amino flat *}
for $namin3 in (3 11 19) loop amino3
restraints dihedral
scale= 1.0
;
142 1 151 11 parsed_2qh3 1
7 "Entry H atom name Submitted Coord H atom name" 166 3 166 55 parsed_2qh3 1
stop_
save_
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