#!/bin/sh

set -e

# make PDB file of waters only

pdbset xyzin $CEXAM/rnase/rnase.pdb xyzout $CCP4_SCR/rnase_wat.pdb <<eof
select chain W
eof

# RELATE keyword gives rotation matrix (transpose of that output
# by LSQKAB) and translation (in A) of NCS operation relating
# two chains of rnase

watncs <<eof
pdb $CCP4_SCR/rnase_wat.pdb
out $CCP4_SCR/rnase_out.pdb
relate
     0.970  -0.048   -0.238 
     0.238   0.384    0.892
     0.049  -0.922    0.384
 -33.27858  21.14615  19.01986
error 0.6
least 1
eof
#