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Dear Acoot,<br>
the error, I guess, is you assumed the histidines are positive while
I think they are neutral.<br>
Since the His protonation state is hard to identify at ph7,
Hystidines are usually neutral.<br>
<br>
Francesco<br>
<br>
<br>
Il 07/04/2012 09:42, Acoot Brett ha scritto:
<blockquote
cite="mid:1333784560.32285.YahooMailNeo@web121806.mail.ne1.yahoo.com"
type="cite">
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new roman, new york, times, serif;font-size:12pt">
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Dear All,</div>
<div> </div>
<div>I have a protein, the charged residue numbers in the
protein is as following</div>
<div>ARG 11<br>
ASP 19<br>
glu 25<br>
his 8<br>
lys 24</div>
<div> </div>
<div>asp+glu= 44<br>
arg+his+lys=43</div>
<div> </div>
<div>However the total charge of the protein given by pdb2gmx is
-9.</div>
<div> </div>
<div>Will you please introduce to me how pdb2gmx calculate the
total charge of the protein?</div>
<div> </div>
<div>Cheers,</div>
<div> </div>
<div>Acoot</div>
</div>
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