NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | item_count |
|
|
645071 |
6k3y   |
cing | 2-parsed | STAR | dihedral angle | 23 |
data_6k3y_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6k3y
_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_6k3y 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6k3y
_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 6k3y "Master copy" parsed_6k3y
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6k3y
_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 6k3y.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6k3y 1
1 6k3y.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 23 parsed_6k3y 1
1 6k3y.mr . . XPLOR/CNS 3 planarity "Not applicable" "Not applicable" 0 parsed_6k3y 1
1 6k3y.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_6k3y 1
1 6k3y.mr . . XPLOR/CNS 5 distance NOE simple 0 parsed_6k3y 1
1 6k3y.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6k3y 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6k3y
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 310.0 . DNA1 3 . O4' DNA1 3 . C1' DNA1 3 . N9 DNA1 3 . C4 parsed_6k3y 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 310.0 . DNA1 4 . O4' DNA1 4 . C1' DNA1 4 . N9 DNA1 4 . C4 parsed_6k3y 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 310.0 . DNA1 6 . O4' DNA1 6 . C1' DNA1 6 . N9 DNA1 6 . C4 parsed_6k3y 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 200.0 280.0 . DNA1 7 . O4' DNA1 7 . C1' DNA1 7 . N9 DNA1 7 . C4 parsed_6k3y 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 310.0 . DNA1 8 . O4' DNA1 8 . C1' DNA1 8 . N9 DNA1 8 . C4 parsed_6k3y 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 310.0 . DNA1 10 . O4' DNA1 10 . C1' DNA1 10 . N9 DNA1 10 . C4 parsed_6k3y 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 200.0 280.0 . DNA1 11 . O4' DNA1 11 . C1' DNA1 11 . N9 DNA1 11 . C4 parsed_6k3y 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 310.0 . DNA1 12 . O4' DNA1 12 . C1' DNA1 12 . N9 DNA1 12 . C4 parsed_6k3y 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 310.0 . DNA1 14 . O4' DNA1 14 . C1' DNA1 14 . N9 DNA1 14 . C4 parsed_6k3y 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 200.0 280.0 . DNA1 15 . O4' DNA1 15 . C1' DNA1 15 . N9 DNA1 15 . C4 parsed_6k3y 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.0 310.0 . DNA1 16 . O4' DNA1 16 . C1' DNA1 16 . N9 DNA1 16 . C4 parsed_6k3y 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.4 80.4 . DNA2 1 . O3' DNA2 1 . PBR DNA2 1 . OAV DNA2 1 . CAN parsed_6k3y 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -186.4 -146.4 . DNA2 1 . PBR DNA2 1 . OAV DNA2 1 . CAN DNA2 1 . CBK parsed_6k3y 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36.0 116.0 . DNA2 1 . OAV DNA2 1 . CAN DNA2 1 . CBK DNA2 1 . CBM parsed_6k3y 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 67.6 107.6 . DNA2 1 . CAN DNA2 1 . CBK DNA2 1 . CBM DNA2 1 . OAZ parsed_6k3y 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.7 -105.7 . DNA2 1 . CBK DNA2 1 . CBM DNA2 1 . OAZ DNA2 1 . PBS parsed_6k3y 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14.2 94.2 . DNA2 1 . CBM DNA2 1 . OAZ DNA2 1 . PBS DNA2 1 . O5' parsed_6k3y 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2.3 122.3 . DNA2 1 . OAZ DNA2 1 . PBS DNA2 1 . O5' DNA2 1 . C5' parsed_6k3y 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -188.7 -148.7 . DNA2 1 . PBS DNA2 1 . O5' DNA2 1 . C5' DNA2 1 . C4' parsed_6k3y 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 52.0 92.0 . DNA2 1 . O5' DNA2 1 . C5' DNA2 1 . C4' DNA2 1 . C3' parsed_6k3y 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66.3 106.3 . DNA2 1 . C5' DNA2 1 . C4' DNA2 1 . C3' DNA2 1 . O3' parsed_6k3y 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -176.7 -136.7 . DNA2 1 . C4' DNA2 1 . C3' DNA2 1 . O3' DNA2 1 . PBR parsed_6k3y 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42.2 82.2 . DNA2 1 . C3' DNA2 1 . O3' DNA2 1 . PBR DNA2 1 . OAV parsed_6k3y 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=off echo=on" 2 1 2 27 parsed_6k3y 1
2 chi 6 1 6 5 parsed_6k3y 1
3
;
assi (resi 1 and name OAX and segi DNA2)
(resi 1 and name CBO and segi DNA2)
(resi 1 and name NBQ and segi DNA2)
(resi 1 and name CBG and segi DNA2) 2.0 240.0 70.0 2
dihedral angles for 4BW from crystal structure
;
63 1 68 48 parsed_6k3y 1
4 "message=on echo=on" 131 1 131 26 parsed_6k3y 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 file 1: submit-dihe.tbl
set message=off echo=on end
restraints dihedral reset
;
1 1 3 25 parsed_6k3y 1
2 end 130 1 130 3 parsed_6k3y 1
stop_
save_
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