To mitigate to some extent the rigid protein approximation, Lennard-Jones radii are scaled by a factor of 0.8. To account in an implicit manner for neglected solvent molecules, the atomic charges are reduced by a factor of 1 √ ϵ , where ϵ is the relative permittivity, in this case taken to be 4. The lowest energy conformer (and all conformers within 5 kcal/mol) are output as PDB/SDF files for further analysis and scoring.