NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	cing	stage	program	type
	38920	1sbj	cing	2-parsed	STAR	comment

data_1sbj_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1sbj 
    _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_1sbj   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1sbj 
    _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   1sbj   "Master copy"    parsed_1sbj   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1sbj 
    _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   1sbj.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"    0   parsed_1sbj   1   
        1   1sbj.mr   .   .    n/a           2    comment                  "Not applicable"    "Not applicable"    0   parsed_1sbj   1   
        1   1sbj.mr   .   .    XPLOR/CNS     3    distance                  NOE                 simple             0   parsed_1sbj   1   
        1   1sbj.mr   .   .   "MR format"    4   "nomenclature mapping"    "Not applicable"    "Not applicable"    0   parsed_1sbj   1   
    stop_

save_


save_MR_file_comment_2
    _Org_constr_file_comment.Sf_category         org_constr_file_comment 
    _Org_constr_file_comment.Entry_ID            parsed_1sbj 
    _Org_constr_file_comment.ID                  1 
    _Org_constr_file_comment.Constraint_file_ID  1 
    _Org_constr_file_comment.Block_ID            2 
    _Org_constr_file_comment.Details            "Generated by Wattos" 
    _Org_constr_file_comment.Comment            
;
! Ca site III
! removed because MG is attached to D105
!!!!assi (resi 105 and name OD*)   (resi 162 and name MAG) 3.8 2.0 0.8
assi (resi 107 and name OD1)   (resi 162 and name MAG) 2.5  0.8  0.3
assi (resi 109 and name OD*)   (resi 162 and name MAG) 3.0 1.2 0.6
assi (resi 111 and name O)   (resi 162 and name MAG)   2.5  0.8  0.3
! intervening H20 is ligand from D113
!!!assi (resi 113 and name OD*)   (resi 162 and name MAG) 4.0 3.0 2.0
!assi (resi 116 and name OE1)   (resi 162 and name MAG)  3.0 1.2 0.6
assi (resi 116 and name OE2)   (resi 162 and name MAG) 2.5  0.8  0.3

! Ca site IV
! removed because MG is attached to D141
!!!!assi (resi 141 and name OD*)   (resi 163 and name MAG) 3.8 2.0 0.8
assi (resi 143 and name OD1)   (resi 163 and name MAG) 2.5  0.8  0.3
assi (resi 145 and name OD*)   (resi 163 and name MAG) 3.0 1.2 0.6
assi (resi 147 and name O)   (resi 163 and name MAG)  2.5  0.8  0.3
! intervening H20 is ligand from D149
!!!assi (resi 149 and name  )   (resi 163 and name MAG) 3.8 2.0 0.8
!assi (resi 152 and name  OE1)   (resi 163 and name MAG) 3.0 1.2 0.6 
assi (resi 152 and name  OE2)   (resi 163 and name MAG) 2.5  0.8  0.3

set message=off echo=off end
;

save_

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