#!/bin/sh

set -e

# DICTION is defined in $CINCL/default.def

restrain <<EOD 
TITLE  TOXD at 2.3A.
XYZIN  $CEXAM/unix/runnable/toxd_in.pdb
HKLIN  $CEXAM/toxd/toxd.mtz 
LABIN  FP=FTOXD3 SIGFP=SIGFTOXD3 FREE=FreeR_flag
XYZOUT $CCP4_SCR/toxd_out.pdb
HKLOUT $CCP4_SCR/toxd_out.mtz
LABOUT FC=FCTOXD3 PHIC=PHICTOXD3
! Must supply extra distance restraints for disulphides:
XTRD    7.CB 57.SG 3.034 .033  ! These are from Engh & Huber.
XTRD    7.SG 57.SG 2.03  .008
XTRD    7.SG 57.CB 3.034 .033
XTRD   16.CB 40.SG 3.034 .033
XTRD   16.SG 40.SG 2.03  .008
XTRD   16.SG 40.CB 3.034 .033
XTRD   32.CB 53.SG 3.034 .033
XTRD   32.SG 53.SG 2.03  .008
XTRD   32.SG 53.CB 3.034 .033
! Use PDB file occupancies of 20 atoms starting at 61 O1.
OCCU   61.O1 20 SO4s           ! 4 sulphates.
STEER
! Following items are in NAMELIST format (name=value list).
NCYC=5         ! Do 5 cycles with bulk solvent correction.
REPEL=t        ! Activate VDW repulsion restraints just in case.
OCCREF=f       ! No occupancy refinement.
SCHEME=2       ! Better than weighting scheme 1 and uses SIGF.
EOD
#