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 |
|
|
50073 |
2jyd   |
cing | 2-parsed | STAR | dihedral angle | 18 |
data_2jyd_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2jyd
_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_2jyd 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2jyd
_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 2jyd "Master copy" parsed_2jyd
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2jyd
_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 2jyd.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2jyd 1
1 2jyd.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 18 parsed_2jyd 1
1 2jyd.mr . . XPLOR/CNS 3 distance NOE simple 0 parsed_2jyd 1
1 2jyd.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2jyd 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2jyd
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.00 -20.00 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_2jyd 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.00 -80.00 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2jyd 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.00 -80.00 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_2jyd 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.00 -80.00 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_2jyd 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.00 -80.00 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_2jyd 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.00 -80.00 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_2jyd 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.00 -80.00 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_2jyd 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.00 -20.00 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_2jyd 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.00 -20.00 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_2jyd 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.00 -20.00 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_2jyd 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.00 -150.00 . . 17 . CG . 17 . CB . 17 . CA . 17 . N parsed_2jyd 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.00 -150.00 . . 9 . CG . 9 . CB . 9 . CA . 9 . N parsed_2jyd 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.00 -30.00 . . 22 . CG . 22 . CB . 22 . CA . 22 . N parsed_2jyd 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.00 -30.00 . . 26 . CG . 26 . CB . 26 . CA . 26 . N parsed_2jyd 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.00 -30.00 . . 27 . CG . 27 . CB . 27 . CA . 27 . N parsed_2jyd 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.00 -30.00 . . 38 . CG . 38 . CB . 38 . CA . 38 . N parsed_2jyd 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.00 90.00 . . 12 . CG . 12 . CB . 12 . CA . 12 . N parsed_2jyd 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.00 90.00 . . 18 . CG . 18 . CB . 18 . CA . 18 . N parsed_2jyd 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
;
dihedrals
10 J= 5.07
;
1 1 2 16 parsed_2jyd 1
2 "16 J= 9.28" 6 1 6 16 parsed_2jyd 1
3 "22 J= 9.76" 10 1 10 16 parsed_2jyd 1
4 "30 J= 8.85" 14 1 14 16 parsed_2jyd 1
5 "31 J= 10.37" 18 1 18 17 parsed_2jyd 1
6 "33 J= 8.40" 22 1 22 16 parsed_2jyd 1
7 "34 J= 8.95" 26 1 26 16 parsed_2jyd 1
8 "37 J= 3.43" 30 1 30 16 parsed_2jyd 1
9 "39 J= 1.29" 34 1 34 16 parsed_2jyd 1
10 "10 J= 5.07" 38 1 38 16 parsed_2jyd 1
11
;
from stereospecific stuff
CHI1 180 or CHI2 180
;
43 1 44 23 parsed_2jyd 1
12 "CHI1 -60" 51 1 51 11 parsed_2jyd 1
13 "CHI1 60" 64 1 64 10 parsed_2jyd 1
stop_
save_
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