Table 2.

Van der Waals interactions in the modelled complexes of MBP_87–96 peptide and mutant analogues with H2 I-A^s

Peptide residue	MHC residue	MBP87–96	[A91,A96]MBP87–96	[R91,A96]MBP87–96
V87	Y9(A)1	+	−	+
V87	F54(A)	+	+	+
V87	H81(B)2	+	−	−
V87	N82(B)	+	−	+
H88	E74(B)	+	+	+
H88	T77(B)	+	+	+
H88	V78(B)	+	+	+
F89	Y9(A)	+	−	+
F89	F54(A)	+	+	+
F89	G58(A)	+	+	+
F89	V78(B)	−	+	−
F90	F11(B)	+	+	+
F90	G13(B)	+	+	+
F90	E14(B)	+	+	+
F90	C15(B)	+	+	+
F90	V78(B)	+	+	−
F90	C79(B)	−	+	−
K91	Q70(B)	+	n/a3	n/a
R91/A91	F11(B)	n/a	+	+
R91	Y67(B)	n/a	n/a	+
N92	T65(A)	+	+	+
N92	F11(B)	+	+	+
I93	T65(A)	+	+	+
I93	Y61(B)	+	+	+
I93	Y67(B)	+	+	+
V94	T65(A)	+	−	+
V94	Y61(B)	−	+	−
V94	Y68(A)	+	+	+
T95	D57(B)	+	+	+
T95	T69(A)	−	+	+
T95	Y61(B)	−	+	−
P96	Y60(B)	+	n/a	n/a

¹α-chain,

²β-chain,

³not applicable.

MHC, major histocompatibility complex.