#!/bin/sh
#
# Rotation search (full) for toxd using an ensemble of two models.
# The two models are 1BIK.pdb and the B chain of 1D0D.pdb
# The models must be aligned to each other:
#   here 1BIK has been aligned to the B chain of 1D0D.pdb
#
# This test job happens to find the right orientation by luck, but the 
# sampling of orientations is much too coarse.  The program will provide
# a sensible default based on size and resolution, which would be 5 degrees
# in this case.
#
beast HKLIN $CEXAM/toxd/toxd.mtz << eof
LABIN F=FTOXD3
MOLECULE mol1 1.0
MODEL mol1 $CEXAM/data/1D0D_B.pdb IDENT 0.364
MODEL mol1 $CEXAM/data/1BIK_2_1D0D_B.pdb IDENT 0.377
SEARCH mol1 ROTATE FULL 8.
BEST 20
END
eof