The ligand from 4TY6 was used during the modeling process to keep the binding site open and with appropriate side chain rotamers. In total, 1500 models were generated using RosettaCM . Models were filtered to identify those that maintained proper geometry of the catalytic triad Ser-His-Asp. A structural water found in 4 templates was added back into the models and minimized with Rosetta. A set of ~200 models were taken forward into docking calculations.