NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type subtype
12465 1szy cing 1-original 22 shell protocol structure calculation


#!/bin/csh -f
#$ -cwd -o refine.run.o -e refine.run.e -m bae -M dcs@proton.chem.yale.edu

set i=21
while ($i <= 30)
    set ii=`nawk 'BEGIN { printf "%02d", '$i' }'`

    ln -s dgsa.$ii.pdb dgsa.pdb
    xplor -s < refine.inp > refine.$ii.out
    ip 'repdb -ix -om' refine.pdb
    mv refine.pdb refine.$ii.pdb
    rm -f dgsa.pdb refine.tra

    @ i++
end

perl -ne 'print if /^Ener/ .. /^ X-PLOR/' refine.??.out > refine.summary
perl -ne 'print if /0.2 noe/ .. /NOEPRI/' refine.??.out > refine.summary.noes
perl -ne 'print if /5 cdih/ .. /RMS deviation/' refine.??.out > refine.summary.cdih


Please acknowledge these references in publications where the data from this site have been utilized.

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