| Run on Thu Feb 11 12:44:26 EST 2010 |Input file: |-------------------------------------------------------------- |Input file for running PB and GB |&general | endframe=50, keep_files=2, |/ |&gb | igb=2, saltcon=0.100, |/ |&pb | istrng=0.100, |/ |-------------------------------------------------------------- |Solvated complex topology file: 1err.solvated.prmtop |Complex topology file: complex.prmtop |Receptor topology file: receptor.prmtop |Ligand topology file: ligand.prmtop |Initial mdcrd(s): 1err_prod.mdcrd | |Best guess for receptor mask: ":1-240" |Best guess for ligand mask: ":241" |Ligand residue name is "RAL" | |Calculations performed using 50 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 -2013.3801 20.3021 2.8712 EEL -16938.6450 85.7631 12.1287 EGB -3507.0086 67.7839 9.5861 ESURF 97.5448 1.3301 0.1881 G gas -18952.0251 88.1333 12.4639 G solv -3409.4639 67.7969 9.5879 TOTAL -22361.4889 47.1982 6.6748 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -1955.2272 19.2311 2.7197 EEL -16895.0354 85.5797 12.1028 EGB -3528.7276 68.3585 9.6673 ESURF 101.2613 1.3071 0.1849 G gas -18850.2626 87.7138 12.4046 G solv -3427.4663 68.3710 9.6691 TOTAL -22277.7288 48.1057 6.8032 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -1.8595 2.0516 0.2901 EEL -5.5796 2.0333 0.2876 EGB -28.4863 0.6040 0.0854 ESURF 4.4326 0.0462 0.0065 G gas -7.4391 2.8885 0.4085 G solv -24.0538 0.6058 0.0857 TOTAL -31.4929 5.0748 0.7177 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -56.2934 2.9265 0.4139 EEL -38.0300 3.2114 0.4542 EGB 50.2053 2.5869 0.3658 ESURF -8.1491 0.2589 0.0366 DELTA G gas -94.3234 4.3449 0.6145 DELTA G solv 42.0562 2.5999 0.3677 DELTA G binding = -52.2672 +/- 2.4568 0.3475 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- POISSON BOLTZMANN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -2013.3801 20.3021 2.8712 EEL -16938.6450 85.7631 12.1287 EPB -3329.1708 67.0354 9.4802 ECAVITY 68.2656 0.5195 0.0735 G gas -18952.0251 7767.4837 1098.4881 G solv -3260.9052 67.0374 9.4805 TOTAL -5265.0831 49.0426 6.9357 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -1955.2272 19.2311 2.7197 EEL -16895.0354 85.5797 12.1028 EPB -3355.4746 67.3299 9.5219 ECAVITY 70.1184 0.5285 0.0747 G gas -18850.2626 7693.7163 1088.0558 G solv -3285.3562 67.3320 9.5222 TOTAL -5279.4509 50.4067 7.1286 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -1.8595 2.0516 0.2901 EEL -5.5796 2.0333 0.2876 EPB -31.3364 0.6953 0.0983 ECAVITY 3.1896 0.0288 0.0041 G gas -7.4391 8.3434 1.1799 G solv -28.1468 0.6959 0.0984 TOTAL 56.0934 5.0476 0.7138 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -56.2934 2.9265 0.4139 EEL -38.0300 3.2114 0.4542 EPB 57.6402 3.0642 0.4333 ECAVITY -5.0423 0.1683 0.0238 DELTA G gas -94.3234 18.8778 2.6697 DELTA G solv 52.5978 3.0688 0.4340 DELTA G binding = -41.7256 +/- 2.9618 0.4189 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------