| Run on Tue Oct 12 12:04:32 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_4.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 -7977.0339 43.0013 1.9231 EEL -68243.4432 197.0952 8.8144 EGB -17736.0469 175.4400 7.8459 ESURF 341.7884 3.8282 0.1712 G gas -76220.4771 201.7316 9.0217 G solv -17394.2584 175.4817 7.8478 TOTAL -93614.7355 94.1131 4.2089 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3921.4257 30.4702 1.3627 EEL -34845.0336 132.0930 5.9074 EGB -8191.4886 115.5544 5.1678 ESURF 182.0475 2.1582 0.0965 G gas -38766.4593 135.5618 6.0625 G solv -8009.4411 115.5746 5.1687 TOTAL -46775.9004 65.2892 2.9198 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3899.9317 29.0631 1.2997 EEL -34944.8394 131.5917 5.8850 EGB -8104.7092 117.9108 5.2731 ESURF 183.6774 2.0877 0.0934 G gas -38844.7710 134.7629 6.0268 G solv -7921.0318 117.9293 5.2740 TOTAL -46765.8028 65.1554 2.9138 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -155.6765 9.8384 0.4400 EEL 1546.4297 74.4306 3.3286 EGB -1439.8490 72.3210 3.2343 ESURF -23.9365 1.3731 0.0614 DELTA G gas 1390.7532 75.0780 3.3576 DELTA G solv -1463.7855 72.3341 3.2349 DELTA G binding = -73.0323 +/- 10.4127 0.4657 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------