Cellulose test input dataset for simulations with Galaxy and BRIDGE

This coordinate and protein structure file dataset is that of cellulase and octaose substrate <em>in vacuo</em>. 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: <strong>cbh1test.crd</strong>: the coordinates of the entire system (protein and substrate) in CHARMM coordinate format. <strong>cbh1test.psf</strong>: the CHARMM protein structure file which contains lists of molecular information including atomic masses, all bond pairs, angle triples and so on.