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Hi Jan,<br>
<br>
great, thanks for letting us know!<br>
<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 3/7/16 10:56, Jan Abendroth wrote:<br>
</div>
<blockquote
cite="mid:CALdmqq-f3kB0vr6BVH47mn3f+p8i3yZnYF9oAf4p=JyE914=8Q@mail.gmail.com"
type="cite">
<div dir="ltr">Thanks, Pavel,
<div>that seems to have fixed it.</div>
<div><br>
</div>
<div>Cheers,</div>
<div>Jan</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Mar 7, 2016 at 10:17 AM, Pavel
Afonine <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:pafonine@lbl.gov" target="_blank">pafonine@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 bgcolor="#FFFFFF" text="#000000"> Hi Jan,<br>
<br>
I can only guess without seeing the error message. I think
ending "or" in both selection strings are the
troublemakers.<br>
<br>
Does this work:<span class=""><br>
<br>
refinement {<br>
refine {<br>
occupancies {<br>
constrained_group {<br>
selection = chain A and resseq 62 and altloc A
or \<br>
chain B and resseq 62 and altloc A<br>
</span><span class=""> selection = chain A and
resseq 62 and altloc B or \<br>
chain B and resseq 62 and altloc B<br>
}<br>
}<br>
}<br>
}<br>
<br>
</span> ?<br>
<br>
Pavel
<div>
<div class="h5"><br>
<br>
<div>On 3/7/16 10:02, Jan Abendroth wrote:<br>
</div>
</div>
</div>
<blockquote type="cite">
<div>
<div class="h5">
<div dir="ltr">Hi all,
<div>I have a case where a residue is in two
alternative conformations for chain A and chain
B. This residue (Arg 62) happens to be close to
its NCS mate, such that only conformations A for
both chains or only conformations B can take
place at the same time.</div>
<div><br>
</div>
<div>I tried to follow guidance from the CNG
newsletter 2015/07 and set up the constrained
groups as shown below. However, the refinement
crashes with an AtomSelectionError.</div>
<div><br>
</div>
<div>Any ideas what I could have done differently?</div>
<div><br>
</div>
<div>Cheers,</div>
<div>Jan</div>
<div>
<p><span><font face="monospace, monospace">refinement
{</font></span></p>
<p><span style="font-family:monospace,monospace"> </span><span
style="font-family:monospace,monospace">refine
{</span></p>
<p><span><font face="monospace, monospace"> occupancies
{</font></span></p>
<p><span><font face="monospace, monospace"> constrained_group
{</font></span></p>
<p><span><font face="monospace, monospace"> selection
= chain A and resseq 62 and altloc A or \</font></span></p>
<p><span><font face="monospace, monospace">
chain B and resseq 62 and altloc A
or</font></span></p>
<p><span><font face="monospace, monospace"> selection
= chain A and resseq 62 and altloc B or \</font></span></p>
<p><span><font face="monospace, monospace">
chain B and resseq 62 and altloc B
or</font></span></p>
<p><span><font face="monospace, monospace"> }</font></span></p>
<p><span> }</span></p>
<p><span> }</span></p>
<p><span>}</span></p>
<div><br>
</div>
-- <br>
<div>Jan Abendroth<br>
Emerald Biostructures<br>
Seattle / Bainbridge Island, WA, USA<br>
home: <a moz-do-not-send="true"
href="http://Jan.Abendroth_at_gmail.com"
target="_blank">Jan.Abendroth_at_gmail.com</a><br>
work: JAbendroth_at_embios.com<br>
<a moz-do-not-send="true"
href="http://www.emeraldbiostructures.com"
target="_blank">http://www.emeraldbiostructures.com</a><br>
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<br>
<fieldset></fieldset>
<br>
</div>
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<br>
</div>
</blockquote>
</div>
<br>
<br clear="all">
<div><br>
</div>
-- <br>
<div class="gmail_signature">Jan Abendroth<br>
Emerald Biostructures<br>
Seattle / Bainbridge Island, WA, USA<br>
home: <a moz-do-not-send="true"
href="http://Jan.Abendroth_at_gmail.com" target="_blank">Jan.Abendroth_at_gmail.com</a><br>
work: JAbendroth_at_embios.com<br>
<a moz-do-not-send="true"
href="http://www.emeraldbiostructures.com" target="_blank">http://www.emeraldbiostructures.com</a><br>
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