Cellulose test input dataset for simulations with Galaxy and BRIDGE

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.