| Run on Thu May 27 03:32:52 CEST 2010 |Input file: |-------------------------------------------------------------- |Input file for running PB and GB |&general | verbose=2, startframe=101, endframe=600, interval=5, | strip_mask=":WAT", | #entropy=1, |/ |&gb | igb=1, saltcon=0.100 |/ |&pb | istrng=0.100, |/ |-------------------------------------------------------------- |Complex topology file: ../prmtops/1xck_complex.prmtop |Receptor topology file: ../prmtops/1xck_receptor.prmtop |Ligand topology file: ../prmtops/atp.prmtop |Initial mdcrd(s): ../trajs/closed_complex_300ns.nc |Initial receptor mdcrd(s): ../trajs/closed_receptor_300ns.nc | |Best guess for receptor mask: ":1-524" |Best guess for ligand mask: ":525-526" |Calculations performed using 100 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 ------------------------------------------------------------------------------- BOND 1419.4573 30.6961 3.0696 ANGLE 3741.4951 44.6567 4.4657 DIHED 5413.1723 27.4734 2.7473 VDWAALS -3953.7054 34.9648 3.4965 EEL -34897.8975 152.7709 15.2771 1-4 VDW 1806.3321 16.9649 1.6965 1-4 EEL 23305.5972 47.1494 4.7149 EGB -7786.7195 133.1921 13.3192 ESURF 180.3300 2.5581 0.2558 G gas -3165.5488 195.6942 19.5694 G solv -7606.3895 133.2167 13.3217 TOTAL -10771.9383 68.1390 6.8139 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 1405.9053 28.2742 2.8274 ANGLE 3716.5327 51.5730 5.1573 DIHED 5394.3926 25.8728 2.5873 VDWAALS -3914.8534 34.3690 3.4369 EEL -35005.9103 184.1490 18.4149 1-4 VDW 1786.6351 20.0973 2.0097 1-4 EEL 24379.4060 48.5990 4.8599 EGB -7371.6981 155.0940 15.5094 ESURF 183.3396 3.0437 0.3044 G gas -2237.8919 198.0421 19.8042 G solv -7188.3586 155.1239 15.5124 TOTAL -9426.2505 66.5061 6.6506 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 18.5209 3.8806 0.3881 ANGLE 32.5734 4.2789 0.4279 DIHED 17.6439 2.0831 0.2083 VDWAALS 15.7741 4.3422 0.4342 EEL 49.5756 12.7243 1.2724 1-4 VDW 12.2374 1.3978 0.1398 1-4 EEL -1067.8784 10.1105 1.0110 EGB -340.9533 6.4490 0.6449 ESURF 4.6784 0.0378 0.0038 G gas -921.5533 14.7807 1.4781 G solv -336.2749 6.4491 0.6449 TOTAL -1257.8282 4.9713 0.4971 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND -4.9689 38.7647 3.8765 ANGLE -7.6110 63.8647 6.3865 DIHED 1.1358 35.7130 3.5713 VDWAALS -54.6260 46.3495 4.6350 EEL 58.4372 255.2039 25.5204 1-4 VDW 7.4597 26.6099 2.6610 1-4 EEL -5.9304 62.6731 6.2673 EGB -74.0680 207.6170 20.7617 ESURF -7.6880 3.3646 0.3365 DELTA G gas -6.1036 272.2758 27.2276 DELTA G solv -81.7560 207.6443 20.7644 DELTA G binding = -87.8596 +/- 95.1295 9.5129 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- POISSON BOLTZMANN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 1419.4573 30.6961 3.0696 ANGLE 3741.4951 44.6567 4.4657 DIHED 5413.1723 27.4734 2.7473 VDWAALS -3953.7054 34.9648 3.4965 EEL -34897.8975 152.7709 15.2771 1-4 VDW 1806.3321 16.9649 1.6965 1-4 EEL 23305.5972 47.1494 4.7149 EPB -8453.6540 132.3360 13.2336 ECAVITY 133.3273 1.9153 0.1915 G gas -3165.5488 195.6942 19.5694 G solv -8320.3267 132.3498 13.2350 TOTAL -11485.8755 66.6598 6.6660 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 1405.9053 28.2742 2.8274 ANGLE 3716.5327 51.5730 5.1573 DIHED 5394.3926 25.8728 2.5873 VDWAALS -3914.8534 34.3690 3.4369 EEL -35005.9103 184.1490 18.4149 1-4 VDW 1786.6351 20.0973 2.0097 1-4 EEL 24379.4060 48.5990 4.8599 EPB -8024.3932 152.5027 15.2503 ECAVITY 135.3733 2.2554 0.2255 G gas -2237.8919 198.0421 19.8042 G solv -7889.0199 152.5193 15.2519 TOTAL -10126.9119 65.2949 6.5295 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 18.5209 3.8806 0.3881 ANGLE 32.5734 4.2789 0.4279 DIHED 17.6439 2.0831 0.2083 VDWAALS 15.7741 4.3422 0.4342 EEL 49.5756 12.7243 1.2724 1-4 VDW 12.2374 1.3978 0.1398 1-4 EEL -1067.8784 10.1105 1.0110 EPB -377.5857 6.1609 0.6161 ECAVITY 2.5228 0.0306 0.0031 G gas -921.5533 14.7807 1.4781 G solv -375.0629 6.1610 0.6161 TOTAL -1296.6162 4.4920 0.4492 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND -4.9689 38.7647 3.8765 ANGLE -7.6110 63.8647 6.3865 DIHED 1.1358 35.7130 3.5713 VDWAALS -54.6260 46.3495 4.6350 EEL 58.4372 255.2039 25.5204 1-4 VDW 7.4597 26.6099 2.6610 1-4 EEL -5.9304 62.6731 6.2673 EPB -51.6750 205.4139 20.5414 ECAVITY -4.5688 2.5145 0.2514 DELTA G gas -6.1036 272.2758 27.2276 DELTA G solv -56.2439 205.4293 20.5429 DELTA G binding = -62.3475 +/- 92.5842 9.2584 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------