TABLE 2.

Contact residues in TSE and φ-values from simulations () and experiments ()

Residue*	Contact residues†		‡	§	Location
L7	P9, W11	0.14	0.18		Nonsheet
P8	G10, W11	0.18
P9	L7, W11, N26, I28	0.48
G10	P8, E12, F25, N26, H27, I28	0.49
W11	L7, P8, P9, Y24, F25, N26	0.45			β1
E12	G10, R14, Y24, F25, H27	0.56	0.2
K13	M15, V22, Y23, Y24	0.57		0.50
R14	E12, S16, V22, Y23, Y24, F25	0.47	0.68
M15	K13, R17, S19, G20, R21, V22, Y23	0.40	0.63
S16	R14, S18, S19, R21, Y23	0.42	1.7	0.70	Loop 1
R17	M15, S19	0.75		0.78
S18	S16	0.71	1.8
S19	M15, S16, R17, R21	0.52	1.4	0.83
G20	M15, V22	0.47
R21	M15, S16, S19, Y23	0.38
V22	K13, R14, M15, G20	0.38	1.1	0.42	β2
Y23	K13, R14, M15, S16, R21, F25	0.35	0.64
Y24	W11, E12, K13, R14, N26	0.24	0.52
F25	G10, W11, E12, R14, Y23, H27, N30, A31, S32	0.43	0.49
N26	P9, G10, W11, Y24, I28, T29, N30, A31	0.54	0.33
H27	G10, E12, F25, T29, N30	0.36		0.28	Loop 2
I28	P9, G10, N26, N30	0.50	−0.09
T29	N26, H27, A31	0.40	0.3
N30	F25, N26, H27, I28, S32	0.20
A31	F25, N26, T29, Q33	0.16	0.44		β3
S32	F25, N30	0.09		0.51
Q33	A31, E35, R36, P37	0.31
W34	R36	0.02	0.36	−0.12
E35	Q33, P37	0.56			Nonsheet
R36	Q33, W34, S38, G39	0.26
P37	Q33, E35	0.06
S38	R36	0.50

The boldface type indicates that the associated φ-value(s) is (are) experimentally available.

^*Name of a residue is abbreviated with a single-letter and a serial number.

^†Native contacts in TSE with probabilities >0.1. A residue is in contact with another one if there is at least one square-well heavy atomic contact between them.

^‡Results from side-chain mutation (26).

^§Results from A-to-E mutation (27).