title: Cellulose test input dataset for simulations with Galaxy and BRIDGE
author: Barnett, Christopher
description: This coordinate and protein structure file dataset is that of cellulase and octaose substrate in vacuo. It has been derived from the 7CEL PDB structure of a fungal cellobiohydrolase.  The original enzyme has been modified to revert the mutation at position 217 and to include disulfide bonds. The octaose substrate is an oligosaccharide consisting of 8 beta 1-4 linked glucose monomers.  The files includes are:  cbh1test.crd: the coordinates of the entire system (protein and substrate) in CHARMM coordinate format.  cbh1test.psf: the CHARMM protein structure file which contains lists of  molecular information including atomic masses, all bond pairs, angle triples and so on. 