In the AMBER 8 distribution we are running at Vanderbilt, all the
$AMBERHOME/dat/leap/cmd/leaprc.ff* files now end with:
==========================================================
#
# assumed that most often proteins use HIE
#
NHIS = NHIE
HIS = HIE
CHIS = CHIE
==========================================================
which now makes HIE the default when LEAP reads a HIS residude in a .pdb.
Page 48 of the AMBER 8 manual still refers to the AMBER 7 behavior however,
"...The default "leaprc" file assigns the name HIS to HID. Thus, if a PDB
file is read that contains the residue HIS, the residue will be assigned to
the HID UNIT object...."
I checked around the reflector and your manual corrections page and did not
see this mentioned... So, I thought I should bring the typo to your
attention.
Also, would you mind sharing your reasoning for the change? Do you have a
new literature reference for frequency of HIE vs HID?
Thanks
Chris
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Received on Tue Oct 26 2004 - 21:53:01 PDT
