NCS

Aaron Oakley s_aarono at EDUSERV.ITS.UNIMELB.EDU.AU
Wed Mar 27 07:27:29 EST 1996


I have a homodimer in the asymmetric unit (plus ligands)for which
I want to specify NCS restraints. Each monomer differs in that I can
see two extra residues at the N-terminus of one monomer compared
with the other. Also, there are a number of residues which deviate
from NCS and which I do not want the include in the NCS specification.

in my positional.inp file I have :

vector do (store9) (resid 0:2 or resid 36 or resid 56 or resid 137
           or resid 163 or resid 39 or resid 40:41)

ncs restraints 
    group 
      equi ( segid A or segid I or segid M and not store 9 and not hydrogen)
      equi ( segid B or segid J or segid N and not store 9 and not hydrogen)
      weight-ncs=500
      sigb=1.0
    end
    ?
end

when I run positional.inp on our DEC alpha, I get 

[stuff deleted]
NCS-restraints-group>      equi ( segid A or segid I or segid M and not 
store 9 and not hydrogen) 
%SYSTEM-F-HPARITH, high performance arithmetic trap, Imask=00000000, 
Fmask=00001000, summary=02, PC=0017D4C8, PS=0000001B
-SYSTEM-F-FLTINV, floating invalid operation, PC=0017D4C8, PS=0000001B
%TRACE-F-TRACEBACK, symbolic stack dump follows
 Image Name   Module Name     Routine Name    Line Number  rel PC      abs PC 
 XPLOR        SELCTA          SELCT2                 2729 000072F8    0017D4C8
 XPLOR        SELCTA          SELCTA                  333 00000128    001762F8
 XPLOR        NCSPAR          RESNCS                 2069 00002208    000AAC98
 XPLOR        NCSPAR          NCSPAR                  470 000000FC    000A8B8C
 XPLOR        XPLOR           XPLOR                   889 00000E5C    00060E5C

Any Ideas what is wrong?

Thanks,

Aaron



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