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Table 5 Pair energies in peptide position 3

From: Peptide binding to HLA-DP proteins at pH 5.0 and pH 7.0: a quantitative molecular docking study

DP chain

position

aa

peptide position

aa

Etotal

Eatr

Erep

Esol

Ehbnd

Epair

A

9

Tyr

3

Tyr

−0.53

−0.67

0

0.14

0

0

A

22

Phe

3

Tyr

−0.03

−0.03

0

0

0

0

A

54

Phe

3

Tyr

−0.75

−0.77

0.03

0

0

0

A

55

Glu

3

Tyr

−0.77

−0.93

0

0.79

−0.63

0

A

57

Gln

3

Tyr

0

−0.01

0

0.01

0

0

A

58

Gly

3

Tyr

−0.80

−1.11

0

0.32

0

0

A

62

Asn

3

Tyr

0.01

−0.18

0

0.18

0

0

B

76

Met

3

Tyr

−0.28

−0.40

0

0.11

0

0

B

80

Asn

3

Tyr

0.01

−0.07

0

0.08

0

0

sum

    

−3.14

−4.17

0.03

1.63

−0.63

0

  1. Polymorphic residues are given in bold.