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<div>Dear phenix.bb / Jeff / Nat</div>
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<div>I think I've found out (possibly) what the issue was. If you click on "NCS options" in the phenix.refine window, there is a check-box "Fix rotamer outliers first" and "Check for consistency between NCS-related sidechains" - both which are selected by
default. A quick uncheck of these options seems to have cured my ills for today.</div>
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<div>With thanks,</div>
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<div>Tony.</div>
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<span style="font-weight:bold">From: </span>Jeff Headd <<a href="mailto:jjheadd@lbl.gov">jjheadd@lbl.gov</a>><br>
<span style="font-weight:bold">Reply-To: </span>PHENIX user mailing list <<a href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a>><br>
<span style="font-weight:bold">Date: </span>Thu, 21 Jun 2012 07:57:36 -0700<br>
<span style="font-weight:bold">To: </span>PHENIX user mailing list <<a href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [phenixbb] phenix.refine and torsion-angle ncs<br>
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Yes, that's possible, assuming that one of the sidechains is rotameric and the other isn't. The rotamer will only be changed, though, if it's an improved fit to the map.
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<div>Jeff<br>
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<div class="gmail_quote">On Thu, Jun 21, 2012 at 7:54 AM, Nathaniel Echols <span dir="ltr">
<<a href="mailto:nechols@lbl.gov" target="_blank">nechols@lbl.gov</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im">On Thu, Jun 21, 2012 at 7:49 AM, Jeff Headd <<a href="mailto:jjheadd@lbl.gov">jjheadd@lbl.gov</a>> wrote:<br>
> It is not necessary to exclude residues when using the torsion angle NCS<br>
> restraints, even if they are in different rotamers. The potential used to<br>
> restrain related torsions automatically shuts off in cases where the related<br>
> torsions are sufficiently different, such as for different rotameric states.<br>
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One possibility here is that the sidechains forming crystal contacts<br>
are in non-rotameric conformations - in this case, wouldn't the<br>
rotamer correction try to adjust them to agree with other chains?<br>
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-Nat<br>
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