NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
592095 |
2mu3   |
17899 | cing | 2-parsed | STAR | distance | NOE | ambi | 8 |
data_2mu3_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2mu3
_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_2mu3 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2mu3
_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 2mu3 "Master copy" parsed_2mu3
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2mu3
_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 2mu3.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2mu3 1
1 2mu3.mr . . XPLOR/CNS 2 distance NOE simple 947 parsed_2mu3 1
1 2mu3.mr . . XPLOR/CNS 3 distance NOE ambi 240 parsed_2mu3 1
1 2mu3.mr . . XPLOR/CNS 4 distance NOE simple 559 parsed_2mu3 1
1 2mu3.mr . . XPLOR/CNS 5 distance NOE ambi 70 parsed_2mu3 1
1 2mu3.mr . . XPLOR/CNS 6 distance NOE simple 1392 parsed_2mu3 1
1 2mu3.mr . . XPLOR/CNS 7 distance NOE ambi 638 parsed_2mu3 1
1 2mu3.mr . . XPLOR/CNS 8 distance NOE simple 38 parsed_2mu3 1
1 2mu3.mr . . XPLOR/CNS 9 distance NOE ambi 8 parsed_2mu3 1
1 2mu3.mr . . XPLOR/CNS 10 distance "hydrogen bond" simple 0 parsed_2mu3 1
1 2mu3.mr . . XPLOR/CNS 11 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2mu3 1
1 2mu3.mr . . "MR format" 12 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2mu3 1
stop_
save_
save_CNS/XPLOR_distance_constraints_9
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2mu3
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 9
_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_2mu3 1
2 1 . . . parsed_2mu3 1
3 1 . . . parsed_2mu3 1
4 1 . . . parsed_2mu3 1
5 1 . . . parsed_2mu3 1
6 1 . . . parsed_2mu3 1
7 1 . . . parsed_2mu3 1
8 1 . . . parsed_2mu3 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 . . . . . . . . . 39 . HG* parsed_2mu3 1
1 1 1 . . . . . . . . . 43 . HD1* parsed_2mu3 1
1 1 2 . . . . . . . . . 86 . HE* parsed_2mu3 1
2 1 1 . . . . . . . . . 30 . HG2* parsed_2mu3 1
2 1 1 . . . . . . . . . 136 . HG* parsed_2mu3 1
2 1 2 . . . . . . . . . 95 . HE* parsed_2mu3 1
3 1 1 . . . . . . . . . 43 . HG2* parsed_2mu3 1
3 1 1 . . . . . . . . . 77 . HD* parsed_2mu3 1
3 1 2 . . . . . . . . . 86 . HD* parsed_2mu3 1
4 1 1 . . . . . . . . . 77 . HB* parsed_2mu3 1
4 1 1 . . . . . . . . . 77 . HG parsed_2mu3 1
4 1 2 . . . . . . . . . 86 . HE* parsed_2mu3 1
5 1 1 . . . . . . . . . 39 . HB parsed_2mu3 1
5 1 1 . . . . . . . . . 74 . HB parsed_2mu3 1
5 1 2 . . . . . . . . . 86 . HE* parsed_2mu3 1
6 1 1 . . . . . . . . . 18 . HG1* parsed_2mu3 1
6 1 1 . . . . . . . . . 18 . HG2* parsed_2mu3 1
6 1 2 . . . . . . . . . 90 . HE* parsed_2mu3 1
7 1 1 . . . . . . . . . 95 . HD* parsed_2mu3 1
7 1 2 . . . . . . . . . 95 . HN parsed_2mu3 1
7 1 2 . . . . . . . . . 95 . HZ parsed_2mu3 1
8 1 1 . . . . . . . . . 39 . HG* parsed_2mu3 1
8 1 1 . . . . . . . . . 99 . HG* parsed_2mu3 1
8 1 2 . . . . . . . . . 95 . HD* parsed_2mu3 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 . . . . . 3.400 1.800 5.000 parsed_2mu3 1
2 1 . . . . . 3.400 1.800 5.000 parsed_2mu3 1
3 1 . . . . . 2.900 1.800 4.000 parsed_2mu3 1
4 1 . . . . . 3.400 1.800 5.000 parsed_2mu3 1
5 1 . . . . . 3.900 1.800 6.000 parsed_2mu3 1
6 1 . . . . . 2.900 1.800 4.000 parsed_2mu3 1
7 1 . . . . . 2.900 1.800 4.000 parsed_2mu3 1
8 1 . . . . . 3.900 1.800 6.000 parsed_2mu3 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 "incr to 5.0 after round 1. (52 viol avg 0.786)" 4 27 4 75 parsed_2mu3 1
2 "incr to 5.0 after round 162. (43 viol avg 0.450)" 8 27 8 77 parsed_2mu3 1
3 "could be commented out due to major violation after round 13" 29 27 29 89 parsed_2mu3 1
4
;
incr to 6.0 after round 5. (68 viol avg 0.534)
Erronous non-ambiguous restraints go through manually and discard or correct (i.e no HB* to HB* found)
Erronous ambiguous restraints go through manually and discard or correct (i.e no HB* to HB* found)
;
41 27 43 100 parsed_2mu3 1
stop_
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1
;
assign ((resid 85 and name HA)
or (resid 81 and name HA)
or (resid 39 and name HA))
((resid 86 and name HD*))
3.400 1.600 1.600 ! incr to 5.0 after round 13. (47 viol avg 0.498)
!assign ((resid 70 and name HB*)
or (resid 74 and name HG*))
((resid 69 and name HE*))
3.900 2.100 2.100 ! could be commented out due to major violation after round 13
;
21 1 29 25 parsed_2mu3 1
stop_
save_
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