| Run on Tue Oct 12 19:34:02 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_6.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 -7943.5426 42.9443 1.9205 EEL -68347.0150 193.1406 8.6375 EGB -17624.0238 163.3648 7.3059 ESURF 343.5502 3.1690 0.1417 G gas -76290.5576 197.8573 8.8484 G solv -17280.4736 163.3956 7.3073 TOTAL -93571.0312 90.5448 4.0493 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3897.5781 33.6583 1.5052 EEL -34992.2919 154.1161 6.8923 EGB -8026.6033 131.5606 5.8836 ESURF 184.5339 2.2134 0.0990 G gas -38889.8700 157.7487 7.0547 G solv -7842.0694 131.5792 5.8844 TOTAL -46731.9394 65.2959 2.9201 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3876.7312 32.1796 1.4391 EEL -34973.7961 168.2760 7.5255 EGB -8105.2949 145.3467 6.5001 ESURF 184.9321 1.8366 0.0821 G gas -38850.5272 171.3253 7.6619 G solv -7920.3629 145.3583 6.5006 TOTAL -46770.8901 64.4830 2.8838 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -169.2334 8.5883 0.3841 EEL 1619.0730 90.5651 4.0502 EGB -1492.1255 87.1245 3.8963 ESURF -25.9158 1.0560 0.0472 DELTA G gas 1449.8396 90.9714 4.0684 DELTA G solv -1518.0414 87.1309 3.8966 DELTA G binding = -68.2018 +/- 8.1628 0.3651 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------