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. 2019 Nov 5;9:15987. doi: 10.1038/s41598-019-52238-x

Table 1.

Standard binding free energy gain to construct a buried interface in the direction of backbone axis (ΔGa°), sidechain axis (ΔGb°), intra-cell zipper (ΔGzip°, in the plane perpendicular to the b axis), and hydrogen bond axis (ΔGc°).

IFQINS Structure ΔGa° ΔGb° ΔGzip° ΔGc°
designed AP class 5 −9.2 (1) −6.2 (1) −16.4 (3) −29.3 (2)
4R0P crystal class 1 ε/2 = −9.4 (1) ε + ε′ = −24.8 (2) −25.3 (2) −25.3 (2)

For the crystal structure, energies are initially not linear with na, nb, nc however the linear change per increase in dimension at the limit of large aggregates is shown. Units are kcal/mol/peptide buried by the interface. Parentheses indicate the statistical uncertainty (ESE) in the final digit.