Table 2. List of atomic interactions between HLA-A3 and proteolipid protein (PLP) residues 45–53 (KLIETYFSK).

Peptide		Hydrogen-bond partner†
Residue	Atom	Residue	Atom	Distance (Å)	Nonbonded contacts‡
Lys (P1)	N	Tyr171	OH	2.70	Glu63, Trp167
	N	Tyr7	OH	2.84
	O	Tyr59	OH	2.59
Leu (P2)	N	Glu63	OE1	2.77	Tyr7, Met45, Asn66, Val67
Ile (P3)	N	Tyr99	OH	3.13	Tyr99, Tyr159
Tyr (P6)	OH	Asn66	O	2.94	Ala69, Gln70, Thr73
Phe (P7)					Trp147, Glu152
Ser (P8)	OG	Lys146	NZ	3.07
	O	Trp147	NE1	2.92
Lys (P9)	O	Tyr84	OH	2.78	Asp77, Tyr123, Tyr147
	O	Thr143	OG1	3.14
	NZ	Asp116 (S§)	OD2	2.50
	N	Asp77	OD1	2.87

^†The cutoff distance of a hydrogen bond is taken to be 3.2 Å.

^‡Residues involved in nonbonded contacts were defined as contact residues within 4 Å of any PLP45-53 peptide atom.

^§S denotes the existence of a salt bridge.