| Run on Tue Oct 12 04:14:03 CEST 2010 |Input file: |-------------------------------------------------------------- |Input file for running PB and GB |&general | verbose=1, | strip_mask=":WAT" |/ |&gb | igb=2, saltcon=0.100 |/ |&pb | istrng=0.100, |/ |-------------------------------------------------------------- |Complex topology file: ../1XCK_chainAB_noWAT.prmtop |Receptor topology file: ../1XCK_chainA_noWAT.prmtop |Ligand topology file: ../1XCK_chainA_noWAT.prmtop |Initial mdcrd(s): 30-50ns_noWAT_500frames_chain_2.mdcrd | |Best guess for receptor mask: ":1-524" |Best guess for ligand mask: ":525-1048" |Calculations performed using 500 frames. |Poisson Boltzmann calculations performed using internal PBSA solver in sander. | |All units are reported in kcal/mole. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- GENERALIZED BORN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -7940.8020 44.9401 2.0098 EEL -68294.3806 194.0771 8.6794 EGB -17695.6906 198.1652 8.8622 ESURF 345.4490 3.5732 0.1598 G gas -76235.1827 199.2123 8.9090 G solv -17350.2416 198.1974 8.8637 TOTAL -93585.4242 88.8587 3.9739 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3878.7056 29.3981 1.3147 EEL -34931.5707 149.1581 6.6706 EGB -8133.6058 145.0051 6.4848 ESURF 186.8123 2.0381 0.0911 G gas -38810.2764 152.0276 6.7989 G solv -7946.7935 145.0195 6.4855 TOTAL -46757.0699 61.3461 2.7435 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3902.6942 28.6519 1.2814 EEL -35000.4640 125.7061 5.6217 EGB -8026.7823 112.7071 5.0404 ESURF 183.5134 1.5905 0.0711 G gas -38903.1582 128.9300 5.7659 G solv -7843.2689 112.7183 5.0409 TOTAL -46746.4271 65.5615 2.9320 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -159.4022 12.6074 0.5638 EEL 1637.6541 68.6598 3.0706 EGB -1535.3025 65.1712 2.9145 ESURF -24.8766 1.9208 0.0859 DELTA G gas 1478.2519 69.8077 3.1219 DELTA G solv -1560.1791 65.1995 2.9158 DELTA G binding = -81.9272 +/- 13.0194 0.5822 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------