| Run on Fri Apr 1 12:18:43 ART 2011 |Input file: |-------------------------------------------------------------- |Per-residue GB and PB decomposition |&general | interval=20, entropy=1, |/ |&gb | igb=2, saltcon=0.150, |/ |&pb | indi=2, istrng=0.150, |/ |&decomp | idecomp=1, dec_verbose=3, |/ | | |-------------------------------------------------------------- |Complex topology file: com.top |Receptor topology file: rec.top |Ligand topology file: lig.top |Initial mdcrd(s): md_2.trj.gz | md_3.trj.gz | md_4.trj.gz | md_5.trj.gz | |Best guess for receptor mask: ":1-83" |Best guess for ligand mask: ":84-90" |Calculations performed using 200 frames. |Poisson Boltzmann calculations performed using internal PBSA solver in sander. | |All units are reported in kcal/mole. |All entropy results have units kcal/mole (Temperature is 298.15 K). ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ENTROPY RESULTS (QUASI-HARMONIC APPROXIMATION) CALCULATED WITH PTRAJ: Translational Rotational Vibrational Total Complex: 15.9364 16.0041 366.8864 398.8266 Receptor: 15.8571 15.9257 358.9559 390.7387 Ligand: 13.7510 12.2981 103.7723 129.8214 DELTA S: -13.6717 -12.2197 -95.8418 -121.7335 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- GENERALIZED BORN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -588.5382 10.9521 0.7744 EEL -6646.2269 58.0753 4.1065 EGB -1914.7886 59.7836 4.2273 ESURF 46.5824 0.7276 0.0514 G gas -7234.7651 59.0990 4.1789 G solv -1868.2062 59.7880 4.2277 TOTAL -9102.9712 26.5746 1.8791 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -520.4050 10.6173 0.7508 EEL -5967.4600 63.7102 4.5050 EGB -1734.8703 67.0899 4.7440 ESURF 44.9764 0.9158 0.0648 G gas -6487.8651 64.5888 4.5671 G solv -1689.8940 67.0961 4.7444 TOTAL -8177.7590 25.4866 1.8022 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -22.0816 2.1359 0.1510 EEL -593.1359 12.1356 0.8581 EGB -277.3424 8.1478 0.5761 ESURF 8.7406 0.1085 0.0077 G gas -615.2175 12.3221 0.8713 G solv -268.6018 8.1485 0.5762 TOTAL -883.8193 7.0276 0.4969 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -46.0516 3.3101 0.2341 EEL -85.6309 27.3875 1.9366 EGB 97.4242 23.4119 1.6555 ESURF -7.1346 0.2896 0.0205 DELTA G gas -131.6825 27.5868 1.9507 DELTA G solv 90.2896 23.4137 1.6556 DELTA G binding = -41.3929 +/- 6.2858 0.4445 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Using Quasi-harmonic Entropy Approximation: DELTA G binding = 80.3406 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- POISSON BOLTZMANN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -588.5382 10.9521 0.7744 EEL -6646.2269 58.0753 4.1065 EPB -908.1009 28.7187 2.0307 ECAVITY 34.0691 0.5554 0.0393 G gas -7234.7651 59.0990 4.1789 G solv -874.0319 28.7240 2.0311 TOTAL -8108.7969 40.4983 2.8637 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -520.4050 10.6173 0.7508 EEL -5967.4600 63.7102 4.5050 EPB -820.6620 32.2814 2.2826 ECAVITY 32.8871 0.6867 0.0486 G gas -6487.8651 64.5888 4.5671 G solv -787.7748 32.2887 2.2832 TOTAL -7275.6399 45.4597 3.2145 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -22.0816 2.1359 0.1510 EEL -593.1359 12.1356 0.8581 EPB -133.8154 3.8653 0.2733 ECAVITY 5.5835 0.0804 0.0057 G gas -615.2175 12.3221 0.8713 G solv -128.2319 3.8661 0.2734 TOTAL -743.4494 8.4498 0.5975 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -46.0516 3.3101 0.2341 EEL -85.6309 27.3875 1.9366 EPB 46.3764 11.3576 0.8031 ECAVITY -4.4016 0.2194 0.0155 DELTA G gas -131.6825 27.5868 1.9507 DELTA G solv 41.9749 11.3597 0.8033 DELTA G binding = -89.7076 +/- 16.2576 1.1496 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Using Quasi-harmonic Entropy Approximation: DELTA G binding = 32.0258 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------