Table 1. Sequence Selection, Fold Specificity, and Approximate Binding Affinity Results for Top 17 Peptides.

Run	Name	E	fspec		13									Sequence											33
Run 1	*SQ010	216	10	1	G	K	A	P	R	K	Q	L	A	S	A	K	K	A	A	A	T	P	R	T	G
	*SQ011	428	11	2	G	K	A	P	R	K	Q	L	A	A	K	S	A	A	A	K	T	P	R	T	G
	SQ004	317	4	3	G	K	A	P	R	K	Q	L	A	A	S	K	A	A	A	K	T	P	R	T	G
	SQ003	248	3	4	G	K	A	P	R	K	Q	L	A	S	K	A	A	A	A	K	T	P	R	T	G
	SQ013	484	13	5	G	K	A	P	R	K	Q	L	A	S	T	K	K	A	A	A	T	P	R	A	G
	H3	-	-	6	G	K	A	P	R	K	Q	L	A	T	K	A	A	R	K	S	A	P	A	T	G
Run 2	*SQ020	438	7	1	G	K	A	P	R	K	Q	L	A	S	K	A	A	R	A	A	T	P	K	T	G
	*SQ025	494	12	2	G	K	A	P	R	K	Q	L	A	A	K	A	A	T	K	S	A	P	R	T	G
	SQ023	304	10	3	G	K	A	P	R	K	Q	L	A	T	K	A	K	A	A	S	A	P	R	T	G
	H3	-	-	4	G	K	A	P	R	K	Q	L	A	T	K	A	A	R	K	S	A	P	A	T	G
Run 3	*SQ035	372	10	1	G	K	A	P	R	K	Q	L	A	T	S	A	A	W	K	P	A	R	A	T	K
	*SQ032	299	7	2	G	K	A	P	R	K	Q	L	A	T	P	A	W	R	A	S	A	K	A	T	K
	*SQ026	363	1	3	G	K	A	P	R	K	Q	L	A	P	K	A	A	T	K	N	A	R	A	T	S
	SQ028	442	3	4	G	K	A	P	R	K	Q	L	A	P	T	A	A	W	K	S	A	K	A	T	R
	SQ031	266	6	5	G	K	A	P	R	K	Q	L	A	P	K	A	A	R	K	N	A	T	A	T	S
	H3	-	-	6	G	K	A	P	R	K	Q	L	A	T	K	A	A	R	K	S	A	P	A	T	G
Run 4	*SQ040	210	5	1	G	K	A	P	R	K	Q	L	A	N	R	K	W	W	K	N	Y	P	R	D	G
	*SQ043	306	8	2	G	K	A	P	R	K	Q	L	A	R	K	N	W	W	K	N	Y	P	R	D	G
	*SQ037	500	2	3	G	K	A	P	R	K	Q	L	A	R	R	K	W	W	F	N	Y	P	Q	N	G
	SQ041	16	6	4	G	K	A	P	R	K	Q	L	A	R	N	K	W	W	K	N	Y	P	R	D	G
	H3	-	-	5	G	K	A	P	R	K	Q	L	A	T	K	A	A	R	K	S	A	P	A	T	G

Sequence selection, fold specificity, and approximate binding affinity results for all 17 peptides ranked higher than native in approximate binding affinity calculation. Rankings are given for sequence selection (potential energy rank #1 = lowest potential energy, E), fold specificity (fold specificity rank #1 = highest specificity, ), and approximate binding affinity (approximate binding affinity rank #1 = highest affinity, ). and were not calculated for the native sequence. Mutations away from H3-peptide are indicated in bold. A * indicates a peptide that was submitted for experimental validation.