| Run on Tue Oct 12 08:07:38 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_3.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 -7992.6687 42.2785 1.8908 EEL -68391.0722 198.8701 8.8937 EGB -17577.7450 176.7211 7.9032 ESURF 337.9248 2.9946 0.1339 G gas -76383.7409 203.3145 9.0925 G solv -17239.8203 176.7465 7.9043 TOTAL -93623.5611 92.5106 4.1372 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3902.6936 28.6492 1.2812 EEL -35000.4621 125.7051 5.6217 EGB -8026.7907 112.7147 5.0408 ESURF 183.5107 1.5876 0.0710 G gas -38903.1558 128.9285 5.7659 G solv -7843.2800 112.7259 5.0413 TOTAL -46746.4357 65.5909 2.9333 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3921.4238 30.4727 1.3628 EEL -34845.0251 132.0804 5.9068 EGB -8191.5035 115.5534 5.1677 ESURF 182.0395 2.1565 0.0964 G gas -38766.4488 135.5501 6.0620 G solv -8009.4639 115.5735 5.1686 TOTAL -46775.9127 65.2240 2.9169 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -168.5513 8.4936 0.3798 EEL 1454.4150 88.5305 3.9592 EGB -1359.4509 82.7253 3.6996 ESURF -27.6255 1.0342 0.0462 DELTA G gas 1285.8637 88.9370 3.9774 DELTA G solv -1387.0763 82.7317 3.6999 DELTA G binding = -101.2126 +/- 13.0454 0.5834 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------