Table 3 Structural statistics

HADDOCK score

−49.5 ± 10.1

−61.4 ± 12.7

−33.3 ± 2.6

RMSD from the overall lowest­energy structure

0.8 ± 0.5

0.6 ± 0.3

2.8 ± 0.4

E_vdw (kcal mol^-1)

−97.2 ± 8.6

−116.1 ± 7.7

−116.8 ± 19.8

E_elec (kcal mol^-1)

−471.9 ± 47.7

−315.7 ± 26.5

−220.4 ± 40.3

Buried surface area (Ų)

3310.9 ± 94.0

2998.5 ± 63.3

2892.0 ± 241.2