For example, the no lig PCVA misses several crucial amino acids such as GLY65, ALA66, GLU89 or HIS141 and detects other amino acids like LEU166 or SER195, which explains the differences especially in the reaction energy compared to the other approaches. The active as well as all the vac and cryst schemes perform similar to each other, which could also be seen for the energies and charges. Most of the time, if one approach misses a certain important amino acid its rank is still is close to 16.