Figure 6. Conformation distributions described by the two dominant principal components.

(a) The apo system without ligand. The holo systems bound with (b) 1 Asp, (c) 1 CHDCA, (d) 1 cis-PDA, and (e) 2 Asps. Conformations are clustered by the distributions. The clusters are labelled by orange captial letters with arrows. The holo system with 2 Asps is called “Two ligands” to distinguish it from attractants and antagonist.