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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>
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