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<PRE><SPAN lang=EN-US><FONT color=#000000>Hi all</FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT color=#000000>I work with a protein where 3 CYS redisidues make bond with a Zn atom by its SG atoms and HIS redisidue makes bond with a Zn atom by its NE2 in active site</FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT color=#000000></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT color=#000000>I want to use deprotonated “cys”. In manual for “pdb2gmx “ clearly says on option of choosing Cys protonated state possibility but why that option not appearing while running “pdb2gmx” , just like for “Arg”, “His”, “Asp” and “Glu”.</FONT></SPAN></PRE><PRE><TT><SPAN lang=EN-US><FONT color=#000000>Must i generate a specbond.dat entry for Cys-Zn<SPAN> </SPAN>His-Zn linkage ?</FONT></SPAN></TT></PRE><PRE><TT><SPAN lang=EN-US><FONT color=#000000>And what type of histidine do I have to choose</FONT></SPAN></TT></PRE><PRE><SPAN lang=EN-US><FONT color=#000000>0. H on ND1 only (HISA)</FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT color=#000000>1. H on NE2 only (HISB)</FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT color=#000000>2. H on ND1 and NE2 (HISH)</FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT color=#000000>3. Coupled to Heme (HIS1)</FONT></SPAN></PRE><PRE><TT><SPAN lang=EN-US><FONT color=#000000> </FONT></SPAN></TT><TT><SPAN lang=EN-US><FONT color=#000000>Best regards </FONT></SPAN></TT></PRE><TT><SPAN lang=EN-US style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><FONT color=#000000>Nedjoua Drici</FONT></SPAN></TT><BR><br /><hr />Appelez vos amis de PC à PC -- C'EST GRATUIT <a href='http://get.live.com/messenger/overview' target='_new'>Téléchargez Messenger, c'est gratuit !</a></body>
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