| Run on Tue Oct 12 00:32:00 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_1.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 -7882.3060 44.7857 2.0029 EEL -68253.1242 249.9576 11.1784 EGB -17767.6812 233.4009 10.4380 ESURF 352.3820 3.2775 0.1466 G gas -76135.4302 253.9381 11.3565 G solv -17415.2992 233.4239 10.4390 TOTAL -93550.7295 88.9872 3.9796 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3851.0561 31.4382 1.4060 EEL -34902.7968 187.9195 8.4040 EGB -8148.8199 167.8561 7.5068 ESURF 188.1848 2.7112 0.1212 G gas -38753.8529 190.5311 8.5208 G solv -7960.6352 167.8780 7.5077 TOTAL -46714.4881 68.1934 3.0497 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3878.7021 29.3982 1.3147 EEL -34931.5913 149.1654 6.6709 EGB -8133.5989 145.0110 6.4851 ESURF 186.8119 2.0398 0.0912 G gas -38810.2934 152.0348 6.7992 G solv -7946.7871 145.0254 6.4857 TOTAL -46757.0805 61.2734 2.7402 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -152.5478 9.5221 0.4258 EEL 1581.2639 71.2241 3.1852 EGB -1485.2624 68.8678 3.0799 ESURF -22.6147 1.0755 0.0481 DELTA G gas 1428.7161 71.8578 3.2136 DELTA G solv -1507.8770 68.8762 3.0802 DELTA G binding = -79.1609 +/- 8.6845 0.3884 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------