Fig 2. Correlation of HADDOCK score with individual energy terms and structural features.

Differences in electrostatics energy contribute the most towards discriminating SARS-CoV-2^pos species (blue) from SARS-CoV-2^neg species (red), supporting observations of hydrogen bonding networks and charged interactions in experimental structures. The buried surface area of the models is also strongly correlated with their HADDOCK score, suggesting larger interfaces of SARS-CoV-2^pos species might confer better binding properties.