Table 1. Results of thermodynamic integration calculations to test Rosetta predictions.

Left row lists the initial residue starting points. Top row header shows the mutation residue identity. Binding energy change units are kcal/mol.

	D	E	T	K	F	R	I	S	A	V	Y	W
Library 1
D21	N		+0.3
V22								+0.3		N
Y23					-1.5	-0.4
D24	N	+0.2							+0.8
Library 2
F26					N							+0.7
D27	N	+0.5
F30					N						+0.0
V31							-0.8		-0.2
Library 3
A34								-0.3	N
S35				-0.2				N
F37					N
S38			+0.7					N
Library 4
D39	N				-0.1							-0.6
F40					N		-0.2
D41	N	-0.0
D42	N								+1.1