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Hi Jennifer,<br>
<br>
phenix.refine reports the list of highest peaks and deepest holes found
at difference map. Look towards the end of .log file for lines like
this:<br>
<br>
<font face="Courier New, Courier, monospace">========== residual map
mFobs-DFmodel: highest peaks and deepst holes =========<br>
<br>
<br>
----------peaks---------- <br>
<br>
Number of peaks found at mFobs-DFmodel map (map cutoff=3.50 sigma)=
21 <br>
Filter by distance & map next to the model:<br>
mapped sites are within: 1.002 - 3.227<br>
number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 20
from: 21<br>
mapped sites are within: 1.002 - 3.227<br>
<br>
peak= 4.154 closest distance to pdb=" N VAL 2 " = 2.881<br>
peak= 3.572 closest distance to pdb=" O VAL 2 " = 2.663<br>
peak= 3.895 closest distance to pdb=" CB ARG 5 " = 2.743<br>
peak= 4.186 closest distance to pdb=" N GLU 7 " = 2.237<br>
peak= 4.958 closest distance to pdb=" OE1 GLU 7 " = 2.920<br>
</font><br>
Same for negative peaks.<br>
<br>
Please let us know if you have any questions!<br>
<br>
Pavel.<br>
<br>
<br>
<br>
On 7/23/2008 1:22 PM, Jennifer Ekstrom wrote:
<blockquote cite="mid:488792F1.2090909@msu.edu" type="cite">
<pre wrap="">I would like to obtain a file with a listing of positive and negative
difference map peaks, similar in formatting and content to the files
that would come out of cns:
positive peaks in: <output_root>_positive.peaks
negative peaks in: <output_root>_negative.peaks
We need this for use in DDQ at the jcsg validation server
(<a class="moz-txt-link-freetext" href="http://www.jcsg.org/prod/scripts/validation/sv2.cgi">http://www.jcsg.org/prod/scripts/validation/sv2.cgi</a>). Is there an easy
way to create these peak files in phenix.refine? We'd prefer to not
re-refine in CNS as we have *many* alternate conformations...
Thanks, Jennifer
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