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      <DIV><FONT size=2><FONT face=宋体><FONT size=2><FONT face=宋体>Dear 
      David,</FONT></FONT> 
      <DIV><FONT face=宋体 size=2>  </FONT></DIV>
      <DIV>
      <DIV>&nbsp;</DIV>
      <DIV><FONT face=宋体>
      <DIV><FONT size=1>Best 
      regards&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
      <BR>Weihua 
      Li<BR>==========================================<BR>&nbsp;Center for Drug 
      Discovery &amp; Design&nbsp;&nbsp;&nbsp;&nbsp; <BR>&nbsp;State Key 
      Laboratory of Drug Research<BR>&nbsp;Shanghai Institute of Materia 
      Medica<BR>&nbsp;Chinese Academy of Sciences<BR>&nbsp;294 Taiyuan 
      Road<BR>&nbsp;Shanghai 200031<BR>&nbsp;People's Republic of 
      China<BR>&nbsp;E-mail: <A 
      href="mailto:whli@mail.shcnc.ac.cn">whli@mail.shcnc.ac.cn</A> 
      <BR>&nbsp;Phone: 86-21-64311833-615/222(Lab)<BR>&nbsp;Fax: 
      86-21-64318401</FONT></DIV><FONT size=1>
      <DIV>=============================================              </FONT></FONT></DIV></DIV></DIV>
      <DIV>&nbsp;</DIV>
      <DIV><FONT face=宋体 size=2>======== 2002-12-0709:28:00&nbsp;you wrote: 
      ========</FONT></DIV>
      <DIV>&nbsp;</DIV>
      <DIV><FONT size=2>
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            <BLOCKQUOTE 
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              <DIV>&gt;&gt; &nbsp;Here's&nbsp;a&nbsp;sample:</DIV>
              <DIV>&gt;&gt; &nbsp;</DIV>
              <DIV>&gt;&gt; &nbsp;5</DIV>
              <DIV>&gt;&gt; 
              &nbsp;CYS&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;SG&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;CYS&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;SG&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;0.2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;CYS2&nbsp;&nbsp;&nbsp;&nbsp;CYS2</DIV>
              <DIV>&gt;&gt; &nbsp;</DIV>
              <DIV>&gt;&gt; &nbsp;You&nbsp;want&nbsp;to&nbsp;add</DIV>
              <DIV>&gt;&gt; 
              &nbsp;Cys&nbsp;SG&nbsp;1&nbsp;FE&nbsp;FE&nbsp;4&nbsp;0.2&nbsp;CYS1&nbsp;FE</DIV>
              <DIV>&gt;&gt; 
              &nbsp;&nbsp;What&nbsp;is&nbsp;the&nbsp;meaning&nbsp;of&nbsp;4?</DIV>
              <DIV>&nbsp;</DIV>
              <DIV>that&nbsp;the&nbsp;FE&nbsp;can&nbsp;make&nbsp;4&nbsp;bonds.</DIV>
              <DIV>&nbsp;&nbsp;&nbsp;&nbsp; What about the case in the HEME Fe 
              and S of Cys? 5,or 2?</DIV>
              <DIV>&nbsp; The value is 2 in the specbond.dat file.i don't know 
              why? As you said,the value shoud be 5.</DIV>
              <DIV>&nbsp; </DIV>
              <DIV>&nbsp;&nbsp;&nbsp; 
      </DIV></BLOCKQUOTE></TD></TR></TBODY></TABLE></FONT></DIV>
      <DIV>&nbsp;</DIV>
      <DIV>
      <DIV>&nbsp;</DIV></DIV></FONT></FONT></DIV></TD>
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