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Rasmol save?

Andrew Henry ahenry at dircon.co.uk
Fri Dec 19 07:49:24 EST 1997

In article <fourie-1812971614490001 at biomac.up.ac.za>,
Fourie Joubert <fourie at scientia.up.ac.za> wrote:
>In Rasmol 2.6, I select a set of atoms, and save them in PDB format.
>When I call them up again, the co-ordinates are different from the 
>originals, thus the residues end up in the wrong place...
>Any help would be appreciated!

The problem is that when RasMol reads in a PDB file, it transforms
the coordinates onto the centre of mass of the molecule.  This means
that when you write out the coordinates, they are different to the
ones that you started out with.  If you want to superimpose the
structure of a fragment with the whole structure, then write out
the coordinates of the whole file and these should be in the same
orientation as the fragment.

Andrew Henry
ahenry at dircon.co.uk

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