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Hi Alastair,<br>
<br>
same chain ID + same residue number + different altlocs <br>
<br>
will make phenix.refine to couple involved residues. Residues
(residue names) can be different. <br>
<br>
For examples, see pages 38-39 here:<br>
<a class="moz-txt-link-freetext" href="http://www.phenix-online.org/presentations/latest/pavel_phenix_refine.pdf">http://www.phenix-online.org/presentations/latest/pavel_phenix_refine.pdf</a><br>
<br>
and also<br>
<a class="moz-txt-link-freetext" href="http://www.phenix-online.org/documentation/reference/refinement.html#occupancy-refinement">http://www.phenix-online.org/documentation/reference/refinement.html#occupancy-refinement</a><br>
<br>
Pavel<br>
<br>
<br>
<div class="moz-cite-prefix">On 8/2/14, 8:36 AM, Alastair Fyfe
wrote:<br>
</div>
<blockquote cite="mid:53DD0597.5010303@soe.ucsc.edu" type="cite">
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<div class="moz-cite-prefix">I also ran into this recently and was
puzzled about the correct PDB encoding. Using the same residue
number with differing altloc, atom name and element fields
seems straightforward but what should the residue name be ? In
my experience not all PDB-processing software is happy with
different residue names for the same residue number. Is there
definitive PDB documentation for this case?<br>
thanks,<br>
Alastair<br>
<br>
On 08/02/2014 08:12 AM, Pavel Afonine wrote:<br>
</div>
<blockquote cite="mid:53DCFFE9.2010304@lbl.gov" type="cite"> <br>
On 8/2/14, 5:36 AM, Elke De Zitter wrote: <br>
<blockquote type="cite"> you should make sure the summation of
their occupancies equals 1. <br>
</blockquote>
<br>
While this might help refinement convergence, in general this is
not necessarily because phenix.refine will constrain coupled
occupancies to add up to 1. <br>
<br>
Pavel <br>
<br>
<br>
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