NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	38930	1scv	cing	2-parsed	STAR	distance	general distance	simple

data_1scv_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1scv 
    _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_1scv   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1scv 
    _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   1scv   "Master copy"    parsed_1scv   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1scv 
    _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   1scv.mr   .   .   "MR format"    1    comment                  "Not applicable"      "Not applicable"      0   parsed_1scv   1   
        1   1scv.mr   .   .    XPLOR/CNS     2    distance                 "general distance"     simple              10   parsed_1scv   1   
        1   1scv.mr   .   .    XPLOR/CNS     3    distance                  NOE                   simple             781   parsed_1scv   1   
        1   1scv.mr   .   .    XPLOR/CNS     4    distance                 "general distance"     simple               0   parsed_1scv   1   
        1   1scv.mr   .   .   "MR format"    5   "nomenclature mapping"    "Not applicable"      "Not applicable"      0   parsed_1scv   1   
    stop_

save_


save_CNS/XPLOR_distance_constraints_4
    _Distance_constraint_list.Sf_category         distance_constraints 
    _Distance_constraint_list.Entry_ID            parsed_1scv 
    _Distance_constraint_list.ID                  1 
    _Distance_constraint_list.Constraint_type    "general distance" 
    _Distance_constraint_list.Constraint_file_ID  1 
    _Distance_constraint_list.Block_ID            4 
    _Distance_constraint_list.Details            "Generated by Wattos" 

    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   
;
Ca site III
removed because Ca is attached to D105
!!!assi (resi 105 and name OD*)   (resi 162 and name CAL) 3.8 2.0 0.8
assi (resi 107 and name OD1)   (resi 162 and name CAL) 3.0 1.2 0.6
assi (resi 109 and name OD*)   (resi 162 and name CAL) 3.8 2.0 0.8
assi (resi 111 and name O)   (resi 162 and name CAL)   3.0 1.2 0.6
intervening H20 is ligand from D113
!!assi (resi 113 and name OD*)   (resi 162 and name CAL) 4.0 3.0 2.0
assi (resi 116 and name OE1)   (resi 162 and name CAL) 3.0 1.2 0.6
assi (resi 116 and name OE2)   (resi 162 and name CAL) 3.0 1.2 0.6
Ca site IV
removed because Ca is attached to D141
!!!assi (resi 141 and name OD*)   (resi 163 and name CAL) 3.8 2.0 0.8
assi (resi 143 and name OD1)   (resi 163 and name CAL) 3.0 1.2 0.6
assi (resi 145 and name OD*)   (resi 163 and name CAL) 3.8 2.0 0.8
assi (resi 147 and name O)   (resi 163 and name CAL) 3.0 1.2 0.6
intervening H20 is ligand from D149
!!assi (resi 149 and name  )   (resi 163 and name CAL) 3.8 2.0 0.8
assi (resi 152 and name  OE1)   (resi 163 and name CAL) 3.0 1.2 0.6
assi (resi 152 and name  OE2)   (resi 163 and name CAL) 3.0 1.2 0.6
;
   3   1   23   69   parsed_1scv   1   
    stop_

save_

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