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Table II.

Interactions between H-2K^k residues and the octa/nonapeptides

Main Chain Interactions															Side-Chain Interactions
Octapeptide			H-2K^k			Nonapeptide			H-2K^k			Octapeptide			H-2K^k			Nonapeptide			H-2K^k
FEANGNLI			H-2K^k				SEFLLGKRI		H-2K^k			Octapeptide			H-2K^k			Nonapeptide			H-2K^k
Residue	Atom	Residue	Atom	Residue	Atom	Residue	Atom	Residue	Atom	Residue	Atom	Residue	Atom	Residue	Atom
Phe^P1	N	Tyr⁷	OH	Ser^P1	N	Tyr⁷	OH					Ser^P1	OG	Trp¹⁶⁷	NE1
	N	Tyr¹⁷¹	OH			Tyr¹⁷¹	OH	Glu^P2	OE1	His⁹	NE2	Glu^P2	OE1	Ser²⁴	OG
	O	Tyr¹⁵⁹	OH		O	Tyr¹⁵⁹	OH			Tyr⁹⁹	OH			Tyr⁴⁵	OH
Glu^P2	N	Asn⁶³	OD1	Glu^P2	O	Asn⁶³	OD1		OE2	Ser²⁴	OG		OE2	Tyr⁹⁹	OH
Ala^P3	N	Tyr⁹⁹	OH	Phe^P3	O	Arg⁹⁷^a	NH1			Tyr⁴⁵	OH			His⁹	NE2
	O	Asn⁷⁰	ND2						OE1	Asn⁷⁰^a	ND2
	O	Arg⁹⁷	NH1					Asn^P4	OD1	Ile⁶⁶^a	O
Asn^P4	O	Arg⁹⁷	NH2					Asn^P6	ND2	Asp¹⁵⁶	OD2	Lys^P7	NZ	Glu¹¹⁴	OE1
	O	Asp^{156^b}	OD1					(A)	ND1	Glu¹¹⁴^b	OE1			Tyr¹¹⁶	OH
Gly^P5	N	Asn⁷⁰	OD1	Leu^P5	N	Asn⁷⁰	OD1		ND2	Tyr¹¹⁶^b	OH
Asn^P6	N	Tyr¹¹⁶	OH						OD1	Asp¹⁵⁶^c	OD1
	O	Asn⁷⁷	ND2					Asn^P6		Asp¹⁵²	OD1
Leu^P7	O	Trp¹⁴⁷	NE1	Arg^P8	O	Trp¹⁴⁷	NE1	(B)			OD2
Ile^P8	N	Asn⁷⁷	OD1	Ile^P9	N	Asn⁷⁷	OD1
	OXT	Tyr⁸⁴	OH		OXT	Tyr⁸⁴	OH
	OXT	Thr¹⁴³	OG1			Thr¹⁴³	OH

Main Chain Interactions															Side-Chain Interactions
Octapeptide			H-2K^k			Nonapeptide			H-2K^k			Octapeptide			H-2K^k			Nonapeptide			H-2K^k
FEANGNLI			H-2K^k				SEFLLGKRI		H-2K^k			Octapeptide			H-2K^k			Nonapeptide			H-2K^k
Residue	Atom	Residue	Atom	Residue	Atom	Residue	Atom	Residue	Atom	Residue	Atom	Residue	Atom	Residue	Atom
Phe^P1	N	Tyr⁷	OH	Ser^P1	N	Tyr⁷	OH					Ser^P1	OG	Trp¹⁶⁷	NE1
	N	Tyr¹⁷¹	OH			Tyr¹⁷¹	OH	Glu^P2	OE1	His⁹	NE2	Glu^P2	OE1	Ser²⁴	OG
	O	Tyr¹⁵⁹	OH		O	Tyr¹⁵⁹	OH			Tyr⁹⁹	OH			Tyr⁴⁵	OH
Glu^P2	N	Asn⁶³	OD1	Glu^P2	O	Asn⁶³	OD1		OE2	Ser²⁴	OG		OE2	Tyr⁹⁹	OH
Ala^P3	N	Tyr⁹⁹	OH	Phe^P3	O	Arg⁹⁷^a	NH1			Tyr⁴⁵	OH			His⁹	NE2
	O	Asn⁷⁰	ND2						OE1	Asn⁷⁰^a	ND2
	O	Arg⁹⁷	NH1					Asn^P4	OD1	Ile⁶⁶^a	O
Asn^P4	O	Arg⁹⁷	NH2					Asn^P6	ND2	Asp¹⁵⁶	OD2	Lys^P7	NZ	Glu¹¹⁴	OE1
	O	Asp^{156^b}	OD1					(A)	ND1	Glu¹¹⁴^b	OE1			Tyr¹¹⁶	OH
Gly^P5	N	Asn⁷⁰	OD1	Leu^P5	N	Asn⁷⁰	OD1		ND2	Tyr¹¹⁶^b	OH
Asn^P6	N	Tyr¹¹⁶	OH						OD1	Asp¹⁵⁶^c	OD1
	O	Asn⁷⁷	ND2					Asn^P6		Asp¹⁵²	OD1
Leu^P7	O	Trp¹⁴⁷	NE1	Arg^P8	O	Trp¹⁴⁷	NE1	(B)			OD2
Ile^P8	N	Asn⁷⁷	OD1	Ile^P9	N	Asn⁷⁷	OD1
	OXT	Tyr⁸⁴	OH		OXT	Tyr⁸⁴	OH
	OXT	Thr¹⁴³	OG1			Thr¹⁴³	OH

a

Indirect interaction.

b

Water-mediated interaction involving the same water molecule (Asp¹⁵⁶).

c

Indirect interactions involving the same water molecule.