findncs

[Jan Abendroth <Jan.Abendroth@uni-koeln.de>]

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Dear all,
I try to detect local symmetry in my maps using the program findncs. The
protein contains 9 Se-Mets, there are 6 copies of the protein in the
asymmetric unit (c2221).
When I run findncs with all the 54 sites over the default volume the
program calulates symmetry related sites:
 54 sites were read in (orthogonal coorinates)
 216 sites after symmetry operations
 Lattic C   Convert into a primitive lattic with matrix
  0.5000  0.5000  0.0000
 -0.5000  0.5000  0.0000
  0.0000  0.0000  1.0000
 1728 sites are extended to maximium cells  
However it does not find all the ncs which are visible in o.

When I try to search over a much smaller volume, eg.
XYZLIM -25 25 55 95 65 105 or
SPHERE 0 60 80 30
Then findncs calculates much more sites than in the non-restricted case:
 54 sites were read in
 432 sites after symmetry operations
 3456 sites are extended to maximium cells,
crashes and dumps a large core file.

I put parts of my input-file at the end of this mail.

Has anyone an idea about how I can handle the problem?

Thanks in advance

Jan


findncs.com:
############
#!/bin/bash

findncs << endof-ncs > findncs.log
CELL  125.104 215.183 207.649  90.0 90.0 90.0
SPACEGROUP c2221
ERROR 2.0
MAXNCS 200
COMPOUND Se
site  25.2 ....
.... 52 more sites...
site ...
XYZLIM -25 25 55 95 65 105
disp 10 40
minmatch 8
list yes
endof-ncs


-- 
------------------------------
Jan Abendroth
Institut fuer Biochemie
Universitaet Koeln
Zuelpicher Strasse 47
D-50674 Koeln

Tel: +49-(0)221 470 6455 (Labor)
                    6445 (Buero)
Fax: +49-(0)221 470 5092