{ if ($1 == "ATOM" && $3 == "CA") { nres = nres + 1 x[nres] = substr($0,31,8) y[nres] = substr($0,39,8) z[nres] = substr($0,47,8) # print "nres",nres," x",x[nres],y[nres],z[nres] } }END{ # print "nres",nres sigma = 2.50 for (i=1;i<=nres;i++) { for (j=1;j