Table I.

Inter-β-Strand Hydrogen Bond Occupancy During MD Unfolding Simulations of WT- and L55P-TTR

		WT-TTR			L55P-TTR
β-strands	#	Donor-acceptor	% of occupancy in all runs	% of occupancy in runs 1 and 4	Donor-acceptor	% of occupancy in all runs	% of occupancy in runs 1 and 2
D and A	1	L55-V14	32.5	13.4	P55-V14	0.0	0.0
	2	V14-L55	16.1	4.7	V14-P55	0.0	0.0
	3	L111-L17	53.8	44.7	L111-L17	42.9	34.7
	4	L17-A109	60.4	52.9	L17-A109	54.7	37.6
A and G	5	A109-K15	58.5	48.9	A109-K15	53.3	38.9
	6	K15-I107	60.3	48.0	K15-I107	48.9	41.3
	7	I107-M13	48.9	37.8	I107-M13	40.7	42.8
	8	M13-Y105	31.9	23.6	M13-Y105	27.5	33.6
	9	S112-S115	4.8	2.0	S112-S115	0.0	0.0
	10	L110-S117	25.2	21.5	L110-S117	0.0	0.0
	11	S117-L110	12.0	9.4	S117-L110	0.0	0.0
	12	A108-T119	27.4	24.1	A108-T119	36.4	34.6
G and H	13	T119-A108	21.3	16.9	T119-A108	0.0	0.0
	14	T106-V121	20.6	22.9	T106-V121	21.0	11.4
	15	V121-T106	24.5	25.3	V121-T106	29.0	23.4
	16	R104-T123	6.6	7.5	R104-T123	4.3	0.5
	17	T123-R104	14.5	16.5	T123-R104	10.6	3.5
	18	T49-V28	13.3	16.3	T49-V28	0.0	0.0
	19	G47-V30	22.8	20.9	G47-V30	0.0	0.0
	20	V30-G47	32.4	32.0	V30-G47	0.0	0.0
C and B	21	V32-A45	49.6	37.6	V32-A45	37.7	25.2
	22	F44-V32	40.7	35.1	F44-V32	39.3	27.9
	23	E42-R34	72.6	71.0	E42-R34	60.8	48.2
	24	R34-E42	74.6	74.5	R34-E42	0.0	0.0
	25	A36-T40	35.0	37.8	A36-T40	33.3	28.7
	26	H31-E72	55.0	58.0	H31-E72	53.4	46.0
	27	E72-H31	65.9	67.3	E72-H31	60.7	54.0
B and E	28	F33-K70	80.7	80.9	F33-K70	73.9	65.5
	29	K70-F33	68.8	69.6	K70-F33	0.0	0.0
	30	K35-I68	42.4	40.0	K35-I68	36.0	28.2
	31	I73-A91	27.4	31.0	I73-A91	27.5	20.9
	32	A91-I73	17.6	19.7	A91-173	11.0	12.7
	33	V71-V93	54.4	60.3	V71-V93	43.0	29.2
E and F	34	V93-V71	33.0	36.0	V93-V71	33.4	22.7
	35	Y69-F95	65.4	61.9	Y69-F95	34.7	25.9
	36	F95-Y69	67.2	68.0	F95-Y69	41.6	29.9
	37	A97-G67	37.5	36.5	A97-G67	14.7	13.3

For each protein, the occupancy was calculated over all runs performed at 500 K, and also over those trajectories exploring potentially amyloidogenic routes.