Table 3

Pair energies in peptide binding pocket 1
DP chain position aa peptide position aa Etotal Eatr Erep Esol Ehbnd Epair
A 9 Tyr 1 Phe 0.02 −0.4 0 0.41 0 0
A 24 Phe 1 Phe −0.46 −0.45 0 −0.01 0 0
A 32 Phe 1 Phe −1.69 −1.64 0 −0.05 0 0
A 43 Trp 1 Phe −0.01 −0.13 0 0.12 0 0
A 52 Phe 1 Phe −0.39 −0.42 0 0.04 0 0
A 53 Ser 1 Phe −0.88 −0.50 0 0.33 −0.71 0
A 54 Phe 1 Phe −0.75 −1.50 0.41 0.34 0 0
A 55 Glu 1 Phe 0.01 −0.01 0 0.02 0 0
B 80 Asn 1 Phe −0.12 −1.52 0.03 1.38 0 0
B 83 Leu 1 Phe −0.11 −0.15 0 0.04 0 0
B 84 Gly 1 Phe −0.17 −0.21 0 0.04 0 0
sum −4.55 −6.93 0.44 2.66 −0.71 0

Polymorphic residues are given in bold. Etot corresponds to the sum of all energies between the pair residues; Eatr and Erep are the Lennard – Jones attractive and repulsive energies, respectively; Esol – the solvatation energy; Ehbnd – energy of hydrogen bonding per residue; Epair – statistics-based pair term.

Patronov et al.

Patronov et al. BMC Structural Biology 2012 12:20   doi:10.1186/1472-6807-12-20

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