**************
ScrewFit-lite 1.0.4
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This program is copyrighted but free to use for anyone 
under the CeCILL license, see the file LICENSE for details.

ScrewFit is under active development. Expect some surprises, and please
tell us about any problems you might encounter. 

ScrewFit should work with all major variants of Unix but it has 
been tested just on Linux machines. 

If you have any questions about ScrewFit that are not answered on the
Web page mentioned above, please contact the authors.


Paolo Calligari
SISSA
via Bonomea 265,
34136 Trieste
Italy

E-Mail: paolo.calligari@sissa.it


Installation
============

ScrewFit requires the Python interpreter (version 1.6 or higher)
and the Molecular Modeling Toolkit (MMTK). 
Make sure that these components work properly before installing ScrewFit.

Then type

    python setup.py install

On most systems this will require root permissions, as by default
the files will be installed in the same directory as the Python
interpreter. Other directories can be specified, type

    python setup.py --help install

for explanations. 


Usage
========

To run ScrewFit just type: 

      screwfit "pdbfile name"

INPUT FILE MUST BE A PDB FILE.


Output Files
=============

Results are outputted in separate files, one for each peptide chain
found in the PDB file which was given as input.

The ScrewFit paramenters are written in a file named using the prefix "SM_data_". 
The parameters are arranged in columns as follows:

[# COLUMN]: Description
1 : Residue index
2 : Residue number as reported in the original PDB file
3 : Handedness of the screwmotion
4 : Error given by the fit procedure
5 : Angular Distance (Delta)
6 : Local-helix radius (rho) [Units: nm]
7 : Straightness (sigma)
8 : NMR model


Secondary structure assignements are reported in a FASTA-format
text file named with the prefix "SecStr_".

A logfile is also dumped.