Subject: Re: CCL:software to convert XYZ format to PDB ?

From: hinsen^at^cnrs-orleans.fr
Date: Thu, 1 Jul 2004 12:38:34 +0200

On Jul 1, 2004, at 11:57, Michel Petitjean wrote:

> Imagine that you are the programmer: how could you know from
> the atomic symbols and the X,Y,Z coordinates what could be
> the residue ? The N,CA,C,O coordinates of all residues of
> all known proteins in the PDB offer quite similar 3D patterns.

If I had to do this (fortunately I don't), I'd first identify the 
peptide planes as patterns of pairwise distances (they are quite 
rigid). I'd then identify the sidechains atom by atom starting from the 
C-alphas, again by distance criteria. Not a trivial task, but not an 
impossible one either.

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Konrad Hinsen
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