TABLE I

Calculated Side Chain Transfer Free Energies

ResidueWater to DOPC
 Interface (kJ/mol)Water to Center of DOPC
 Membrane (kJ/mol)
Leu−14.1−15.2
Ile−20.6−22.1
Val−12.2−13.8
Phe−14.9−12.8
Ala−6.8−8.4
Trp−21.6−4.9
Met−10.5−4.4
Cys−6.6−3.4
Tyr−14.06.6
Thr−4.213.9
Ser−0.715.8
Gln−8.920.2
Lys−18.6a19.9b
Asn−6.523.9
Glu−1.68b21.1b
Asp1.6b31.0b
Arg−21.2a58.1c
  • a Residue is charged at this location.

  • b Residue is neutral at this location.

  • c Charged and neutral forms are equally likely.