| Run on Tue Oct 12 15:47:50 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_5.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 -7957.6382 46.1945 2.0659 EEL -68269.3659 205.2276 9.1781 EGB -17698.8508 176.4209 7.8898 ESURF 343.7866 2.8542 0.1276 G gas -76227.0041 210.3623 9.4077 G solv -17355.0643 176.4440 7.8908 TOTAL -93582.0684 93.0543 4.1615 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3899.9318 29.0655 1.2998 EEL -34944.8408 131.5891 5.8848 EGB -8104.7053 117.9087 5.2730 ESURF 183.6864 2.0886 0.0934 G gas -38844.7726 134.7609 6.0267 G solv -7921.0190 117.9272 5.2739 TOTAL -46765.7915 65.0948 2.9111 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3897.5696 33.6644 1.5055 EEL -34992.3093 154.1323 6.8930 EGB -8026.5928 131.5679 5.8839 ESURF 184.5470 2.2062 0.0987 G gas -38889.8789 157.7659 7.0555 G solv -7842.0458 131.5864 5.8847 TOTAL -46731.9247 65.3194 2.9212 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -160.1368 9.6310 0.4307 EEL 1667.7842 59.9826 2.6825 EGB -1567.5527 56.7084 2.5361 ESURF -24.4468 1.0349 0.0463 DELTA G gas 1507.6474 60.7509 2.7169 DELTA G solv -1591.9995 56.7178 2.5365 DELTA G binding = -84.3521 +/- 8.7197 0.3900 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------