[ccp4bb]: Refmac_5.1.24 for Linux screws up histidine conformation ??

[Martin Moche <martin@alfa.mbb.ki.se>]

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Dear CCP4 Users,

I'm using Refmac5 version 5.1.24 under Linux to refine a structure with
six chains in the asymmetric unit using strong NCS restraints. After the
refmac5 run none of the nine imidazole rings of my histidine residues
fulfill the strong NCS but instead they are all rotated around the CB-CG
bond having completely different conformations ?

I have previously used refmac5 to refine the very same pdb-file without
problems using the 5.0.32 version under Unix ???

Has someone encountered the same problem as me and what can I do about
it ?
I give my input file in case there is something obvious

Best Regards

Martin Moche
Karolinska Institutet
Stockholm
Sweden

**************************************************************************'

#!/bin/csh -f
start:
set name = johan_
set last = 0
set cycles = 1
set count = 0
set title  = ' Testing Refmac_5.1.24 '
set resol  = '25 2.4'
set cell   = '81.774  145.21  192.88   90.000   90.000   90.000'
set symm   = 'P212121'
set data = '/nfs/disk2/martin/desa/data/data_scalepack.mtz'
while ($count != $cycles)
echo
'*******************************************************************'
echo  $count
echo
'*******************************************************************'
@ curr = $last + 1

refmac5 \
HKLIN  $data \
HKLOUT   ${name}${curr}.mtz \
XYZIN    ${name}${last}.pdb \
XYZOUT   ${name}${curr}.pdb \
TLSIN tls.in \
<< eor
NONX NCHAIns 6 CHNID A B C D E F NSPANS 1 18 366 1
LABIN FP=FP SIGFP=SIGFP FREE=FreeR_flag
LABO FC=FC PHIC=PHIC  FWT=FWT PHWT=PHWT DELFWT=DELFWT PHDELWT=PHDELWT
SOLVENT VDWP 1.4 IONP 0.80 RSHR 0.8
WEIG MATR 0.03
REFI TLSC 20
BFACtor SET_to 40
REFInement TYPE RESTrained RESOLUTION  25.0 2.4
REFInement RESIdual MLKF
REFInement BREFinement ISOTropic
MONI MEDI
SCALE LSSCale FIXBulk  BBULk 200
SCAL LSSC ANISOT
SCAL TYPE BULK
NCYC 20
eor
#
if ($status) exit
@ last++
@ count++
end

***********************************************************************************