<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">Hi Rongjin,<br>
<br>
could you please send me the data and model files? I'm very
interested to see what's happening and why.<br>
<br>
Thanks,<br>
Pavel<br>
<br>
On 4/19/13 2:14 PM, Rongjin wrote:<br>
</div>
<blockquote cite="mid:tencent_3105338237C75472213C5185@qq.com"
type="cite">Hello<br>
<br>
<pre>I have an Arg with flexible side chain, close to an iodide ion. Every time
I refine it, the side chain of Arg will push the iodide ion away, even I selected
the Arg not to be refined:
refine {
strategy = *individual_sites individual_sites_real_space rigid_body \
*individual_adp group_adp tls *occupancies group_anomalous
sites {
individual = "not (chain A and resid 40)"
}
}
The residue 40 in Chain A is that Arg close to the Iodide. Is this selection correct?
How to fix the side chain of Arg in refinement?
I attached two pictures, one before and one after refinement, the local area of the Arg
and the iodide. The iodide is bound to an Asn residue of one symmetric molecule.
Thank you
Rongjin Guan</pre>
<br>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
phenixbb mailing list
<a class="moz-txt-link-abbreviated" href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a>
<a class="moz-txt-link-freetext" href="http://phenix-online.org/mailman/listinfo/phenixbb">http://phenix-online.org/mailman/listinfo/phenixbb</a>
</pre>
</blockquote>
<br>
</body>
</html>