Table 2.

Simulation setup and components

Simulation	Box Dimensions	Total # atoms	# of water molecules	type of molecule (# of molecules)
Trimer	a = 85.9, b = 85.9, c = 85.9, α = 60.0, β = 60.0, γ = 60.0	44450	12853	Water (12853), salt (81), protein (3), peptide (3)
Trimer Extension 1
Trimer Extension 2
Trimer Extension 3
Pru-A	a = 59.2, b = 59.2, c = 59.2, α = 60.0, β = 60.0, γ = 60.0	14643	4234	Water (4234), salt (4), protein (1), peptide (1)
Pru-A Extension 1
Pru-A Extension 2
Pru-A Extension 3
Pru-B	a = 65.5, b = 65.5, c = 65.5, α = 60.0, β = 60.0, γ = 60.0	19704	5911	Water (5911), salt (35), protein (1), peptide (1)
Pru-B Extension 1
Pru-B Extension 2
Pru-B Extension 3