NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)
image mrblock_id pdb_id cing in_recoord stage program type
30848 1dec cing recoord 2-parsed STAR comment 

data_1dec_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1dec 
    _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_1dec   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1dec 
    _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   1dec   "Master copy"    parsed_1dec   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1dec 
    _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   1dec.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"    0   parsed_1dec   1   
        1   1dec.mr   .   .    n/a           2    comment                  "Not applicable"    "Not applicable"    0   parsed_1dec   1   
        1   1dec.mr   .   .    DISCOVER      3    distance                  NOE                 simple             0   parsed_1dec   1   
        1   1dec.mr   .   .   "MR format"    4   "nomenclature mapping"    "Not applicable"    "Not applicable"    0   parsed_1dec   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_1dec 
    _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            
;
!BIOSYM restraint 1
!
#remote_prochiral_center
1:LEU_4:HD1*    1:LEU_4:HD2*    1:LEU_4:CD1     1:LEU_4:CD2     1:LEU_4:CG     
!
#chiral
! this should be automatic but I fix it anyway
1:CYS_7:CB         R
1:CYS_15:CB        R
1:CYS_17:CB        R
1:CYS_22:CB        R
1:CYS_27:CB        R
1:CYS_38:CB        R
1:ALAN_1:CA        S
1:PRO_2:CA         S
1:ARG+_3:CA        S
1:LEU_4:CA         S
1:PRO_5:CA         S
1:GLN_6:CA         S
1:CYS_7:CA         R
1:GLN_8:CA         S
1:ASP-_10:CA       S
1:ASP-_11:CA       S
1:GLN_12:CA        S
1:GLU-_13:CA       S
1:LYS+_14:CA       S
1:CYS_15:CA        R
1:LEU_16:CA        S
1:CYS_17:CA        R
1:ASN_18:CA        S
1:LYS+_19:CA       S
1:ASP-_20:CA       S
1:GLU-_21:CA       S
1:CYS_22:CA        R
1:PRO_23:CA        S
1:PRO_24:CA        S
1:GLN_26:CA        S
1:CYS_27:CA        R
1:ARG+_28:CA       S
1:PHE_29:CA        S
1:PRO_30:CA        S
1:ARG+_31:CA       S
1:ASP-_33:CA       S
1:ALA_34:CA        S
1:ASP-_35:CA       S
1:PRO_36:CA        S
1:TYR_37:CA        S
1:CYS_38:CA        R
1:GL-C_39:CA       S
;

save_

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