Increase NASSignment and run again

HADDOCK
1

All -

I’m trying to dock a large piece of dsDNA (149bp) with a tetramer protein (111 residues as a monomer). Everything works great with it0. It reads in all of the unambiguous restraints, NCS, C2, and ambig restraints. I get good results.

However, every structure in it1 fails with:
EVALUATE: symbol $DIHEDRAL_DELTA set to 141.509 (real)
CNSsolve>
CNSsolve> restraints dihedral
DIHEDRAL> ! gamma
DIHEDRAL> assign ( segid $segid and resid $resid and name O5’ )
%CSTRAN-ERR: allocation for assignments exceeded
increase NASSignment and run again.
%CSTRAN error encountered: exceeded allocation for assigments
(CNS is in mode: SET ABORT=NORMal END)

ABORT mode will terminate program execution.

Program will stop immediately.

I know that I can limit the amount of restraints but considering where it stopped (dihedrals for the DNA - dna-rna_restraints.def) I think the better solution would be to find NASSignment and increase that value. Can anyone point me in the direction where the variable exists and how to modify it?

Thanks
Ben

2

If you are running a local version of HADDOCK, edit the following file: read_data.cns in the protocol dir and increase the value of NASS in the following section:

restraints dihedral
   reset
   nassign 10000
end

Actually there are a number of other files where this is defined too, but it should not affect it1/water

If running on the server, let us know and we can change this limit.