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
12452 1szy cing 1-original 9 shell protocol structure calculation 

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

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

    xplor -s < dg.inp > dg.$ii.out
    xplor -s < dgsa.inp > dgsa.$ii.out
    ip 'repdb -ix -om' dg.pdb dgsa.pdb
    mv dg.pdb dg.$ii.pdb
    mv dgsa.pdb dgsa.$ii.pdb

    @ i++
end

perl -ne 'print if /^Ener/ .. /^ X-PLOR/' dgsa.??.out > dgsa.summary
perl -ne 'print if /0.2 noe/ .. /NOEPRI/' dgsa.??.out > dgsa.summary.noes
perl -ne 'print if /5 cdih/ .. /RMS deviation/' dgsa.??.out > dgsa.summary.cdih
qsub3 -q medium-phe refine.run

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

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