NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
32300 |
1fsd   |
cing | 2-parsed | STAR | distance | hydrogen bond | simple | 10 |
data_1fsd_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1fsd
_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_1fsd 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1fsd
_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 1fsd "Master copy" parsed_1fsd
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1fsd
_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 1fsd.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1fsd 1
1 1fsd.mr . . XPLOR/CNS 2 distance NOE simple 274 parsed_1fsd 1
1 1fsd.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 10 parsed_1fsd 1
1 1fsd.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1fsd 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_1fsd
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 3
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . parsed_1fsd 1
2 1 . . . parsed_1fsd 1
3 1 . . . parsed_1fsd 1
4 1 . . . parsed_1fsd 1
5 1 . . . parsed_1fsd 1
6 1 . . . parsed_1fsd 1
7 1 . . . parsed_1fsd 1
8 1 . . . parsed_1fsd 1
9 1 . . . parsed_1fsd 1
10 1 . . . parsed_1fsd 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Assembly_atom_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Seq_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Resonance_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 . . . . . . . . . 3 . O parsed_1fsd 1
1 1 2 . . . . . . . . . 12 . HN parsed_1fsd 1
2 1 1 . . . . . . . . . 3 . O parsed_1fsd 1
2 1 2 . . . . . . . . . 12 . N parsed_1fsd 1
3 1 1 . . . . . . . . . 12 . O parsed_1fsd 1
3 1 2 . . . . . . . . . 3 . HN parsed_1fsd 1
4 1 1 . . . . . . . . . 12 . O parsed_1fsd 1
4 1 2 . . . . . . . . . 3 . N parsed_1fsd 1
5 1 1 . . . . . . . . . 14 . O parsed_1fsd 1
5 1 2 . . . . . . . . . 18 . HN parsed_1fsd 1
6 1 1 . . . . . . . . . 14 . O parsed_1fsd 1
6 1 2 . . . . . . . . . 18 . N parsed_1fsd 1
7 1 1 . . . . . . . . . 17 . O parsed_1fsd 1
7 1 2 . . . . . . . . . 21 . HN parsed_1fsd 1
8 1 1 . . . . . . . . . 17 . O parsed_1fsd 1
8 1 2 . . . . . . . . . 21 . N parsed_1fsd 1
9 1 1 . . . . . . . . . 21 . O parsed_1fsd 1
9 1 2 . . . . . . . . . 25 . HN parsed_1fsd 1
10 1 1 . . . . . . . . . 21 . O parsed_1fsd 1
10 1 2 . . . . . . . . . 25 . N parsed_1fsd 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.00 1.70 2.40 parsed_1fsd 1
2 1 . . . . . 3.00 2.50 3.40 parsed_1fsd 1
3 1 . . . . . 2.00 1.70 2.40 parsed_1fsd 1
4 1 . . . . . 3.00 2.50 3.40 parsed_1fsd 1
5 1 . . . . . 2.00 1.70 2.40 parsed_1fsd 1
6 1 . . . . . 3.00 2.50 3.40 parsed_1fsd 1
7 1 . . . . . 2.00 1.70 2.40 parsed_1fsd 1
8 1 . . . . . 3.00 2.50 3.40 parsed_1fsd 1
9 1 . . . . . 2.00 1.70 2.40 parsed_1fsd 1
10 1 . . . . . 3.00 2.50 3.40 parsed_1fsd 1
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1
;
number of restraints as a function of range
including hbonds below
|i-j| = 0 : 97
|i-j| = 1 : 83
|i-j| = 2 : 21
|i-j| = 3 : 27
|i-j| = 4 : 11
|i-j| > 4 : 45
total : 284
Hydrogen bond distance restraints
based on initial structure calculations without hbond restraints
and slow HX
;
1 1 14 14 parsed_1fsd 1
stop_
save_
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