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 | subtype | subsubtype | item_count |
|
|
53494 |
2rmz   |
cing | 2-parsed | STAR | distance | hydrogen bond | simple | 3 |
data_2rmz_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2rmz
_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_2rmz 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2rmz
_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 2rmz "Master copy" parsed_2rmz
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2rmz
_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 2rmz.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2rmz 1
1 2rmz.mr . . NMRPipe 2 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2rmz 1
1 2rmz.mr . . NMRPipe 3 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 3 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 7 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 8 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2rmz 1
1 2rmz.mr . . XPLOR/CNS 9 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2rmz 1
1 2rmz.mr . . "MR format" 10 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2rmz 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2rmz
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 4
_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_2rmz 1
2 1 . . . parsed_2rmz 1
3 1 . . . parsed_2rmz 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 . . . . . . . . . 15 . HG parsed_2rmz 1
1 1 2 . . . . . . . . . 11 . O parsed_2rmz 1
2 1 1 . . . . . . . . . 36 . HG1 parsed_2rmz 1
2 1 2 . . . . . . . . . 32 . O parsed_2rmz 1
3 1 1 . . . . . . . . . 38 . ND1 parsed_2rmz 1
3 1 2 . . . . . . . . . 34 . O parsed_2rmz 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 . . . . . 1.8 1.6 2.4 parsed_2rmz 1
2 1 . . . . . 1.8 1.6 2.4 parsed_2rmz 1
3 1 . . . . . 2.2 2.0 2.8 parsed_2rmz 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
;
Ser
i-i-3 Oy to O' 2.6 to 3.4 A, Chi1=+60
or i-i-4 Oy to O' 2.6 to 3.4 A, Chi1=-60
incorporate distance to H to get OH geometry right (O-H distance 0.96 A)
;
1 1 4 75 parsed_2rmz 1
2
;
i-i-4 implemented Ser H-bond
assign (resid 15 and name HG ) (resid 12 and name O ) 1.8 0.2 0.6 ! Ser H-bond
Thr
i-i-4 Oy to O' 2.6 to 3.4 A, Chi1=-60 (only possibility)
incorporate distance to H to get OH geometry right (O-H distance 0.96 A)
;
6 75 11 75 parsed_2rmz 1
3
;
i-i-4 implemented H-bond
His
ND1 to CO(i-4) 2.2 A, Chi1=-60, Chi2=+60
;
12 76 15 43 parsed_2rmz 1
4 "i-i-4 implemented H-bond, note no HD1 is psf" 16 76 16 122 parsed_2rmz 1
stop_
save_
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