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Hello,<br>
<br>
do you have two-letter chain IDs in PDB file?<br>
<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 12/19/13, 4:33 PM, jp d wrote:<br>
</div>
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cite="mid:1387499590.78177.YahooMailNeo@web161703.mail.bf1.yahoo.com"
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<div><span style="font-size: 10px;">hi,<br>
we were going through the logs recently and see something
odd during Reduce N/Q/H analysis<br>
the log file looks like this:<br>
================================== NQH flips
==================================<br>
r_work=0.3047 r_free=0.3518<br>
Analyzing N/Q/H residues for possible flip corrections...<br>
segID AL01 renamed chain A for Reduce N/Q/H analysis<br>
segID AL02 renamed chain B for Reduce N/Q/H analysis<br>
...<br>
segID AL29 renamed chain Y for Reduce N/Q/H analysis<br>
segID AL30 renamed chain Z for Reduce N/Q/H analysis<br>
segID AL32 renamed chain a for Reduce N/Q/H analysis<br>
segID AL33 renamed chain a for Reduce N/Q/H analysis<br>
segID AL34 renamed chain b for Reduce N/Q/H analysis<br>
segID AL35 renamed chain b for Reduce N/Q/H analysis<br>
...</span></div>
<div style="color: rgb(0, 0, 0); font-size: 10px; font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
Grande,sans-serif; background-color: transparent; font-style:
normal;"><span style="font-size: 10px;">segID BL28 renamed
chain z for Reduce N/Q/H analysis<br>
segID BL31 renamed chain z for Reduce N/Q/H analysis<br>
</span><span style="font-size: 10px;">segID BL13 renamed chain
AA for Reduce N/Q/H analysis<br>
segID BL29 renamed chain AB for Reduce N/Q/H analysis<br>
...<br>
</span></div>
<div style="color: rgb(0, 0, 0); font-size: 10px; font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
Grande,sans-serif; background-color: transparent; font-style:
normal;"><br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 10px; font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
Grande,sans-serif; background-color: transparent; font-style:
normal;">we noticed that <span style="font-size: 10px;">the
lower case chain letters start to duplicate themselves and
are not unique to each segid.<br>
when it starts the two letter chain, everything seems unique
again.<br>
forgive me if that is expected, it just seems kind of
strange<br>
</span></div>
<div style="color: rgb(0, 0, 0); font-size: 10px; font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
Grande,sans-serif; background-color: transparent; font-style:
normal;"><span style="font-size: 10px;"><br>
</span></div>
<div style="color: rgb(0, 0, 0); font-size: 10px; font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
Grande,sans-serif; background-color: transparent; font-style:
normal;"><span style="font-size: 10px;">this was seen in
mutlple log files and we are using version<br>
Version: 1.8.4<br>
Release tag: 1496<br>
if you need our files or more details, let me know</span></div>
<div style="color: rgb(0, 0, 0); font-size: 10px; font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
Grande,sans-serif; background-color: transparent; font-style:
normal;"><br>
<span style="font-size: 10px;"></span></div>
<div style="color: rgb(0, 0, 0); font-size: 10px; font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
Grande,sans-serif; background-color: transparent; font-style:
normal;"><span style="font-size: 10px;">thanks</span></div>
<div style="color: rgb(0, 0, 0); font-size: 10px; font-family:
HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida
Grande,sans-serif; background-color: transparent; font-style:
normal;"><span style="font-size: 10px;">jpd<br>
</span></div>
</div>
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