This folder contains files that may be used to check the operation of the SHAPES 
program.

* File 'gnom.out' is the P(r) computed from synthetic intensity data calculated 
from protein atoms in PDB entry 2FO0 ('2fo0_protein.pdb'). The P(r) was
calculated using the program GNOM from the ATSAS suite.

* File 'shapes_ip.txt' is a command file for running the SHAPES program with this
input.

* A set of representative output files from the SHAPES run may be found in the
folder 'example_outputs'.  

If analyzed by the DAMSEL program from the ATSAS suite, the volume-defining arrays
obtained from the four solutions are well-clustered with NSD = 0.593 and solution 3
is the most representative solution (cf file 'damsel_analysis.log'). The pseudo-atom
array contained in this file provide a convenient representation of the protein shape
that may be displayed using any molecular graphics program used for protein structure
analysis and compared to relevent atomic models.