Hi Jennifer,

ok, I can add this option.

Just curious... why you need to format it this way? Also, what is in B-factor column?

Pavel.


On 7/23/2008 2:26 PM, Jennifer Ekstrom wrote:
Hi Pavel,
I'm actually looking for a way to get that peak data into the the format 
given by cns.  I've pasted an example below... 

Thanks,
Jennifer

......................

REMARK DATE:16-Jan-2008  04:53:47       created by user: ekstrom
REMARK VERSION:1.1
ATOM   6706 PEAK PEAK    1       2.936 -26.732   8.585  1.00 12.12      PEAK
ATOM   6707 PEAK PEAK    2     -29.892 -17.631  49.107  1.00 11.30      PEAK
ATOM   6708 PEAK PEAK    3     -22.298 -14.560  50.705  1.00  9.38      PEAK
ATOM   6709 PEAK PEAK    4      -0.284 -37.687  22.843  1.00  8.50      PEAK
ATOM   6710 PEAK PEAK    5     -26.184 -10.173  38.207  1.00  8.43      PEAK
ATOM   6711 PEAK PEAK    6     -27.455 -11.757  37.651  1.00  7.88      PEAK
ATOM   6712 PEAK PEAK    7       0.251 -36.207  17.111  1.00  7.54      PEAK
ATOM   6713 PEAK PEAK    8     -36.967   7.877  42.542  1.00  7.44      PEAK
ATOM   6714 PEAK PEAK    9       1.491 -38.169  16.878  1.00  7.44      PEAK
ATOM   6715 PEAK PEAK   10     -27.501 -10.922  37.959  1.00  7.35      PEAK
ATOM   6716 PEAK PEAK   11       4.477 -45.133  14.678  1.00  7.21      PEAK
ATOM   6717 PEAK PEAK   12      -0.963 -25.803  18.167  1.00  7.04      PEAK
ATOM   6718 PEAK PEAK   13     -26.482 -13.615  36.693  1.00  6.93      PEAK
ATOM   6719 PEAK PEAK   14     -26.015 -10.239  30.585  1.00  6.86      PEAK
ATOM   6720 PEAK PEAK   15     -30.002 -26.868  20.550  1.00  6.69      PEAK
ATOM   6721 PEAK PEAK   16     -27.396 -11.906  38.698  1.00  6.65      PEAK
ATOM   6722 PEAK PEAK   17     -31.373  -6.638  28.568  1.00  6.64      PEAK
ATOM   6723 PEAK PEAK   18      -8.221 -55.948   9.682  1.00  6.53      PEAK
ATOM   6724 PEAK PEAK   19     -28.291 -23.724  37.848  1.00  6.28      PEAK
ATOM   6725 PEAK PEAK   20     -30.468 -30.466  41.446  1.00  6.18      PEAK
ATOM   6726 PEAK PEAK   21     -31.063 -29.443  40.172  1.00  6.12      PEAK
ATOM   6727 PEAK PEAK   22     -26.755 -11.332  32.107  1.00  6.07      PEAK
ATOM   6728 PEAK PEAK   23       1.773 -36.238  17.792  1.00  6.05      PEAK
ATOM   6729 PEAK PEAK   24     -29.413 -25.920  38.032  1.00  6.04      PEAK
ATOM   6730 PEAK PEAK   25     -28.233 -22.681  37.519  1.00  6.03      PEAK
ATOM   6731 PEAK PEAK   26     -16.125 -21.401  26.461  1.00  5.99      PEAK
ATOM   6732 PEAK PEAK   27       0.732 -34.913  18.222  1.00  5.98      PEAK
ATOM   6733 PEAK PEAK   28     -27.046  -9.637  32.604  1.00  5.90      PEAK
ATOM   6734 PEAK PEAK   29     -29.019 -24.193  39.115  1.00  5.87      PEAK
ATOM   6735 PEAK PEAK   30       2.977 -35.032  16.644  1.00  5.76      PEAK
END


Pavel Afonine wrote:
  
Hi Jennifer,

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:

========== residual map mFobs-DFmodel: highest peaks and deepst holes 
=========


                           
----------peaks----------                          

Number of peaks found at mFobs-DFmodel map (map cutoff=3.50 sigma)= 
21         
Filter by distance & map next to the model:
   mapped sites are within: 1.002 - 3.227
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 20 
from: 21
   mapped sites are within: 1.002 - 3.227

peak=    4.154 closest distance to pdb=" N   VAL     2 " =    2.881
peak=    3.572 closest distance to pdb=" O   VAL     2 " =    2.663
peak=    3.895 closest distance to pdb=" CB  ARG     5 " =    2.743
peak=    4.186 closest distance to pdb=" N   GLU     7 " =    2.237
peak=    4.958 closest distance to pdb=" OE1 GLU     7 " =    2.920

Same for negative peaks.

Please let us know if you have any questions!

Pavel.
 


On 7/23/2008 1:22 PM, Jennifer Ekstrom wrote:
    
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 
(http://www.jcsg.org/prod/scripts/validation/sv2.cgi).  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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