NMR Restraints Grid

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

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type
	42857	1znu	6627	cing	2-parsed	STAR	comment

data_1znu_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1znu 
    _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_1znu   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1znu 
    _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   1znu   "Master copy"    parsed_1znu   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1znu 
    _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   1znu.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"      0   parsed_1znu   1   
        1   1znu.mr   .   .    DYANA/DIANA   2    sequence                 "Not applicable"    "Not applicable"      0   parsed_1znu   1   
        1   1znu.mr   .   .    DYANA/DIANA   3    distance                  NOE                 simple             282   parsed_1znu   1   
        1   1znu.mr   .   .    n/a           4    comment                  "Not applicable"    "Not applicable"      0   parsed_1znu   1   
        1   1znu.mr   .   .    DYANA/DIANA   5   "dihedral angle"          "Not applicable"    "Not applicable"     69   parsed_1znu   1   
        1   1znu.mr   .   .    n/a           6    comment                  "Not applicable"    "Not applicable"      0   parsed_1znu   1   
        1   1znu.mr   .   .    DYANA/DIANA   7    distance                  NOE                 simple              58   parsed_1znu   1   
        1   1znu.mr   .   .    n/a           8    comment                  "Not applicable"    "Not applicable"      0   parsed_1znu   1   
        1   1znu.mr   .   .   "MR format"    9   "nomenclature mapping"    "Not applicable"    "Not applicable"      0   parsed_1znu   1   
    stop_

save_


save_MR_file_comment_8
    _Org_constr_file_comment.Sf_category         org_constr_file_comment 
    _Org_constr_file_comment.Entry_ID            parsed_1znu 
    _Org_constr_file_comment.ID                  1 
    _Org_constr_file_comment.Constraint_file_ID  1 
    _Org_constr_file_comment.Block_ID            8 
    _Org_constr_file_comment.Details            "Generated by Wattos" 
    _Org_constr_file_comment.Comment            
;
any500.cya0100644000006400000360000000223510233652151010561 0ustar  zhnmr# Simulated annealing and violation analysis

read lib kalata.lib      # read standard library
read seq kalata.seq       # read protein sequence

cut_cco=1.0
cut_aco=1.0
cut_upl=0.1
cut_lol=0.1
cut_vdw=0.1
hb_len=2.5
hb_ang=50
swap=1
expand=1
rmsdrange:=-

read aco kal_new.aco
read upl kalata.upl


read upl cycle.upl append                    # additional upper distance limits
read lol lol.lol

zh_hbond HN 123 OE2 144
zh_hbond HN 124 OE1 144
zh_hbond HN 127 O 124
zh_hbond HN 128 O 135
zh_hbond HN 130 O 133
zh_hbond HE1 131 O 147
zh_hbond HN 133 O 130
zh_hbond HN 134 O 144
zh_hbond HN 135 O 128
zh_hbond HN 136 O 139
zh_hbond HN 139 O 136
zh_hbond HN 141 O 139
zh_hbond HN 146 O 132

#ssbond 142-127                                    # disulfide bond
#ssbond 146-129                                  # disulfide bond
#ssbond 134-122


atom stereo "HA1 120 148 126 138 143"
atom stereo "HB2 140 125 132  139   146 127 129 122 134"
atom stereo "HD21 123 137"
atom stereo "HD2 140 125 132"
atom stereo "HG2 125"
atom stereo "QG1 141 147"
atom stereo "QD1 139"

atom stereo "HB2  142"

atom swap "HA1 138"

seed=5673
calc_all 1000


overview k500 structures=500  ang cor vdw


cycle.upl0100644000006400000360000000033410130017744010665 0ustar  zhnmr149 PGLY C  120 GLY C  0.01 
149 PGLY O  120 GLY O  0.01 
149 PGLY CA  120 GLY CA  0.01 
149 PGLY HA1 120 GLY HA1 0.01 
149 PGLY HA2 120 GLY HA2 0.01 
149 PGLY N   120 GLY N   0.01 
149 PGLY HN  120 GLY HN  0.01 

;

save_

Contact the webmaster for help, if required. Friday, May 17, 2024 11:32:30 PM GMT (wattos1)