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 |
|
|
578616 |
2m5e   |
19050 | cing | 2-parsed | STAR | distance | general distance | simple | 12 |
data_2m5e_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2m5e
_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_2m5e 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2m5e
_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 2m5e "Master copy" parsed_2m5e
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2m5e
_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 2m5e.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2m5e 1
1 2m5e.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 136 parsed_2m5e 1
1 2m5e.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 38 parsed_2m5e 1
1 2m5e.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 62 parsed_2m5e 1
1 2m5e.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 34 parsed_2m5e 1
1 2m5e.mr . . XPLOR/CNS 6 distance "general distance" simple 12 parsed_2m5e 1
1 2m5e.mr . . XPLOR/CNS 7 distance NOE ambi 0 parsed_2m5e 1
1 2m5e.mr . . XPLOR/CNS 8 distance NOE ambi 0 parsed_2m5e 1
1 2m5e.mr . . XPLOR/CNS 9 distance NOE ambi 0 parsed_2m5e 1
1 2m5e.mr . . XPLOR/CNS 10 distance NOE simple 0 parsed_2m5e 1
1 2m5e.mr . . XPLOR/CNS 11 distance NOE simple 0 parsed_2m5e 1
1 2m5e.mr . . XPLOR/CNS 12 distance NOE simple 0 parsed_2m5e 1
1 2m5e.mr . . "MR format" 13 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2m5e 1
stop_
save_
save_CNS/XPLOR_distance_constraints_6
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2m5e
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "general distance"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 6
_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_2m5e 1
2 1 . . . parsed_2m5e 1
3 1 . . . parsed_2m5e 1
4 1 . . . parsed_2m5e 1
5 1 . . . parsed_2m5e 1
6 1 . . . parsed_2m5e 1
7 1 . . . parsed_2m5e 1
8 1 . . . parsed_2m5e 1
9 1 . . . parsed_2m5e 1
10 1 . . . parsed_2m5e 1
11 1 . . . parsed_2m5e 1
12 1 . . . parsed_2m5e 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 . . . . . . . . . 2001 . CA+2 parsed_2m5e 1
1 1 2 . . . . . . . . . 93 . OD# parsed_2m5e 1
2 1 1 . . . . . . . . . 2001 . CA+2 parsed_2m5e 1
2 1 2 . . . . . . . . . 95 . OD# parsed_2m5e 1
3 1 1 . . . . . . . . . 2001 . CA+2 parsed_2m5e 1
3 1 2 . . . . . . . . . 97 . OD1 parsed_2m5e 1
4 1 1 . . . . . . . . . 2001 . CA+2 parsed_2m5e 1
4 1 2 . . . . . . . . . 104 . OE1 parsed_2m5e 1
5 1 1 . . . . . . . . . 2001 . CA+2 parsed_2m5e 1
5 1 2 . . . . . . . . . 104 . OE2 parsed_2m5e 1
6 1 1 . . . . . . . . . 2001 . CA+2 parsed_2m5e 1
6 1 2 . . . . . . . . . 99 . O parsed_2m5e 1
7 1 1 . . . . . . . . . 2002 . CA+2 parsed_2m5e 1
7 1 2 . . . . . . . . . 129 . OD# parsed_2m5e 1
8 1 1 . . . . . . . . . 2002 . CA+2 parsed_2m5e 1
8 1 2 . . . . . . . . . 131 . OD# parsed_2m5e 1
9 1 1 . . . . . . . . . 2002 . CA+2 parsed_2m5e 1
9 1 2 . . . . . . . . . 133 . OD# parsed_2m5e 1
10 1 1 . . . . . . . . . 2002 . CA+2 parsed_2m5e 1
10 1 2 . . . . . . . . . 140 . OE1 parsed_2m5e 1
11 1 1 . . . . . . . . . 2002 . CA+2 parsed_2m5e 1
11 1 2 . . . . . . . . . 140 . OE2 parsed_2m5e 1
12 1 1 . . . . . . . . . 2002 . CA+2 parsed_2m5e 1
12 1 2 . . . . . . . . . 135 . O parsed_2m5e 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 . . . . . 2.300 1.800 2.800 parsed_2m5e 1
2 1 . . . . . 2.330 1.830 2.830 parsed_2m5e 1
3 1 . . . . . 2.420 1.920 2.920 parsed_2m5e 1
4 1 . . . . . 2.540 2.040 3.040 parsed_2m5e 1
5 1 . . . . . 2.540 2.040 3.040 parsed_2m5e 1
6 1 . . . . . 2.280 1.780 2.780 parsed_2m5e 1
7 1 . . . . . 2.300 1.800 2.800 parsed_2m5e 1
8 1 . . . . . 2.340 1.840 2.840 parsed_2m5e 1
9 1 . . . . . 2.380 1.880 2.880 parsed_2m5e 1
10 1 . . . . . 2.550 2.050 3.050 parsed_2m5e 1
11 1 . . . . . 2.550 2.050 3.050 parsed_2m5e 1
12 1 . . . . . 2.350 1.850 2.850 parsed_2m5e 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
;
"H-bond" restraints for positioning Ca++ based on 1EXR crystal structure
only keep restraints <= 3.5 A, add wildcards for possible name clashes
OE1 and OE2 both kept but set to slightly longer of 2 distances
;
1 1 3 66 parsed_2m5e 1
stop_
save_
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