! Parameters for solvation free energy calculation in EEF1 ! Volume in A^3, energies in Kcal/mol, cp in cal/molK ! Sigw (A) is the distance within which 84% of Gsolv arises ! Volume Gref Gfree Href CPref Sigw ! Cyclohexane, based on Wolfenden's data. Enthalpies: CH2E from ben-naim ! others same ratio CHEX H 0.0 0.000 0.00 0.000 0.00 3.5 HC 0.0 0.000 0.00 0.000 0.00 3.5 HA 0.0 0.000 0.00 0.000 0.00 3.5 HT 0.0 0.000 0.00 0.000 0.00 3.5 ! C 14.7 0.000 0.00 0.000 0.00 3.5 CR 8.3 -1.350 -2.13 -2.173 0.00 3.5 CH1E 23.7 -0.645 -0.86 -1.038 0.00 3.5 CH2E 22.4 -0.720 -1.01 -1.160 0.00 3.5 CH3E 30.0 -0.665 -0.92 -1.071 0.00 3.5 CR1E 18.4 -0.410 -0.57 -0.660 0.00 3.5 CT 14.7 0.000 0.00 0.000 0.00 3.5 CM 14.7 0.000 0.00 0.000 0.00 3.5 ! NH1 4.4 -1.145 -1.72 -1.843 0.00 3.5 NR 4.4 -1.630 -1.71 -2.624 0.00 3.5 NP 4.4 0.000 0.00 0.000 0.00 3.5 NH2 11.2 -1.145 -1.64 -1.843 0.00 3.5 NH3 11.2 -1.145 -1.15 -1.843 0.00 6.0 NC2 11.2 -0.200 -0.20 -0.322 0.00 6.0 N 0.0 -1.145 -1.72 -1.843 0.00 3.5 !Proline,guess ! OM 10.8 0.000 0.00 0.000 0.00 3.5 OS 10.8 -0.960 -1.09 -1.546 0.00 3.5 !Like OH1 OH1 10.8 -0.960 -1.09 -1.546 0.00 3.5 O 10.8 -1.270 -1.39 -2.045 0.00 3.5 OC 10.8 -0.900 -0.90 -1.449 0.00 6.0 !COO/2, OT 14.0 -0.040 -0.04 -1.400 0.00 3.5 !Wolfenden OH2 0.0 0.000 0.00 0.000 0.00 3.5 ! LP 0.0 0.000 0.00 0.000 0.00 3.5 FE 15.0 0.000 0.00 0.000 0.00 3.5 S 14.7 -1.780 -2.25 -2.866 0.00 3.5 SH1E 21.4 -1.855 -2.44 -2.987 0.00 3.5 END WATER H 0.0 0.000 0.00 0.000 0.00 3.5 HC 0.0 0.000 0.00 0.000 0.00 3.5 HA 0.0 0.000 0.00 0.000 0.00 3.5 HT 0.0 0.000 0.00 0.000 0.00 3.5 ! C 14.7 0.000 0.00 0.000 0.00 3.5 CR 8.3 -0.890 -1.40 2.220 6.90 3.5 CH1E 23.7 -0.187 -0.25 0.876 0.00 3.5 CH2E 22.4 0.372 0.52 -0.610 18.60 3.5 CH3E 30.0 1.089 1.50 -1.779 35.60 3.5 CR1E 18.4 0.057 0.08 -0.973 6.90 3.5 CT 14.7 0.000 0.00 0.000 0.00 3.5 CM 14.7 0.000 0.00 0.000 0.00 3.5 ! NH1 4.4 -5.950 -8.90 -9.059 -8.80 3.5 NR 4.4 -3.820 -4.00 -4.654 -8.80 3.5 NP 4.4 -3.820 -4.00 -4.654 -8.80 3.5 NH2 11.2 -5.450 -7.80 -9.028 -7.00 3.5 NH3 11.2 -20.000 -20.00 -25.000 -18.00 6.0 NC2 11.2 -10.000 -10.00 -12.000 -7.00 6.0 N 0.0 -1.000 -1.55 -1.250 8.80 3.5 !Proline ! OM 10.8 0.000 0.00 0.000 0.00 3.5 OS 0.0 -2.900 -3.20 -3.150 -4.80 3.5 !about half of O OH1 10.8 -5.920 -6.70 -9.264 -11.20 3.5 O 10.8 -5.330 -5.85 -5.787 -8.80 3.5 OC 10.8 -10.000 -10.00 -12.000 -9.40 6.0 !COO/2, OT 14.0 -6.320 -6.32 -9.974 12.00 3.5 OH2 0.0 0.000 0.00 0.000 0.00 3.5 ! LP 0.0 0.000 0.00 0.000 0.00 3.5 FE 15.0 0.000 0.00 0.000 0.00 3.5 S 14.7 -3.240 -4.10 -4.475 -39.90 3.5 SH1E 21.4 -2.050 -2.70 -4.475 -39.90 3.5 END