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<p><font size="5">Thanks, Pavel, I will recall this part of the
article. I see I can have just one set of R, p and q values for
the whole structure (= all atoms).</font></p>
<p><font size="5">Best,</font></p>
<p><br>
</p>
<p><font size="5">Jorge</font></p>
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<div class="moz-cite-prefix">On 2/12/24 11:19, Pavel Afonine wrote:<br>
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<blockquote type="cite"
cite="mid:09a65c68-65e5-4d06-8b9d-f8c0866c40f5@lbl.gov">Hi Jorge,
<br>
<br>
<blockquote type="cite"> The ADP restraints I refer to in this
discussion are the ones that would make B-factors of nearby
atoms to influence (or more or less resemble) each other.
<br>
For some very disordered side chains, I would like to test
"taking out" the "more disordered" atoms (maybe for high chi
angle variability) of these restraints, for them to be more free
to skyrocket, but also that they do not influence so much the
main chain, in some cases where the flexibility difference
between main and side chain seems to be significant.
<br>
Is there a way to do so?
<br>
</blockquote>
<br>
not really, you can't exclude selected atoms from ADP restraints
calculation.
<br>
However, the way the restraints function is defined sort of
intrinsically allows for something similar to what you describe,
see formula (6) here:
<br>
<br>
<a class="moz-txt-link-freetext" href="https://journals.iucr.org/d/issues/2012/04/00/ba5180/index.html">https://journals.iucr.org/d/issues/2012/04/00/ba5180/index.html</a>
<br>
<br>
Pavel
<br>
<br>
Pavel
<br>
<br>
<br>
</blockquote>
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