| Run on Wed Oct 27 02:20:29 CEST 2010 |Input file: |-------------------------------------------------------------- |Per-residue GB and PB decomposition |&general | verbose=1, keep_files=2, | endframe=200, |/ |&gb | igb=5, saltcon=0.15, |/ |&decomp | idecomp=1, | print_res="1-524;", | dec_verbose=3, |/ |-------------------------------------------------------------- |Complex topology file: ../1XCK_noWAT_mb2.prmtop |Receptor topology file: ../1XCK_chainA_noWAT_mb2.prmtop |Ligand topology file: ../1XCK_allNotA_noWAT_mb2.prmtop |Initial mdcrd(s): 30-50ns_200frames_noWAT.nc | |Best guess for receptor mask: ":1-524" |Best guess for ligand mask: ":525-7336" |Calculations performed using 200 frames. | |All units are reported in kcal/mole. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- GENERALIZED BORN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -56945.5749 127.0853 8.9863 EEL -511477.8985 2334.0123 165.0396 EGB -88027.0311 2303.4068 162.8755 ESURF 2174.8156 9.4929 0.6713 G gas -568423.4734 2337.4696 165.2841 G solv -85852.2155 2303.4263 162.8768 TOTAL -654275.6889 222.0375 15.7004 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3850.2301 29.9992 2.1213 EEL -35924.7833 515.4358 36.4468 EGB -7013.2800 504.6676 35.6854 ESURF 188.1205 2.7701 0.1959 G gas -39775.0134 516.3081 36.5085 G solv -6825.1595 504.6752 35.6859 TOTAL -46600.1729 62.6156 4.4276 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -52738.8449 118.1438 8.3540 EEL -474602.7754 2180.0552 154.1532 EGB -82186.7498 2149.2908 151.9778 ESURF 2044.1448 9.2476 0.6539 G gas -527341.6203 2183.2541 154.3794 G solv -80142.6050 2149.3107 151.9792 TOTAL -607484.2253 221.2715 15.6463 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -356.4999 16.8480 1.1913 EEL -950.3398 551.4608 38.9942 EGB 1172.9988 552.3487 39.0570 ESURF -57.4498 2.2793 0.1612 DELTA G gas -1306.8397 551.7181 39.0124 DELTA G solv 1115.5490 552.3534 39.0573 DELTA G binding = -191.2906 +/- 15.9379 1.1270 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------