ANNOUNCE: Protein Fitting Software

[Andrew Martin]

I've finally (after about 2 years) got around to fixing the last (?)
remaining bugs in my ProFit protein least-squares fitting software and
decided to make it generally available.

In brief:

It performs the basic function of fitting one protein structure to
another, but allows as much flexibility as possible in this procedure.
Thus one can specify subsets of atoms to be considered, specify zones
to be fitted by number, sequence, or by sequence alignment.

The program will output an RMS deviation and optionally the fitted
coordinates. RMS deviations may also be calculated without actually
performing a fit. Zones for calculating the RMS can be different from
those used for fitting.

The interface is command driven, but may offer a graphical
environment at a later date.

Features:
1. Portability
2. Specify atom subsets
3. Specify zones:
a) Numerically
b) By sequence
c) By auto sequence alignment
4. Output RMS over
a) Fitted region
b) Any other region
5. Output fitted coordinates
6. Help facility

You may obtain the program from the FTP site here at UCL
(ftp://bsmcha1.biochem.ucl.ac.uk/pub/martin/profit.tar.gz) or
via my WWW page where you can find out a bit more about the program.

I'd appreciate EMail from anyone who uses it, just so I can
keep track of who they are.

Andrew

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Dr. Andrew C.R. Martin, University College London & SciTech Software
EMAIL: mar...@biochem.ucl.ac.uk Tel:(Work) +44(0)171 419 3284
URL: http://www.biochem.ucl.ac.uk/~martin (Home) +44(0)1372 275775
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