Вы находитесь на странице: 1из 4

c

binding energy
intermolecular energy
vdw_hb_desolv energy
electrostatic energy
total energy
torsional energy
unbound energy

1
527.14
-2.71
-0.06
-2.65
-19.43
537.83
-11.44

2
511
-18.87
-8.57
-10.31
-19.4
537.83
-11.44

3
510.29
-19.78
-9.05
-10.73
-19.2
537.83
-11.44

4
515.2
-16.69
-4.08
-12.6
17.38
537.83
-11.44

5
514.05
-16.43
-7.73
-8.7
-18.79
537.83
-11.44

6
511.4
-19.29
-8.7
-10.59
-18.59
537.83
-11.44

7
513.27
-18.14
-8.77
-9.39
-17.84
537.83
-11.44

8
511.97
-18.7
-6.72
-11.98
-18.6
537.83
-11.44

9
512.24
-18.07
-8.66
-9.42
-18.96
537.83
-11.44

binding energy
binding energy
binding energy

527.13
511 510.29 549.96 514.05 511.39 513.29 511.97 512.24 519.06
-0.738 -16.868 -17.578 22.0916 -13.818 -16.478 -14.578 -15.898 -15.628 -8.8084
-1.154 -17.284 -17.994 21.6756 -14.234 -16.894 -14.994 -16.314 -16.044 -9.2244

G int ermolecula r total(int ernal ) torsional unbound

10
519.06
-11.58
-4.3
-7.28
-18.63
537.83
-11.44

c
binding energy
intermolecular energy
vdw_hb_desolv energy
electrostatic energy
total energy
torsional energy
unbound energy

binding energy
binding energy
binding energy

1
503.37
-17.93
-6.49
-11.41
-17.25
537.83
-0.71

2
502.22
-19.52
-8.49
-11
-16.81
537.83
-0.71

3
504.55
-17.1
-7.55
-9.53
-16.9
537.83
-0.71

4
504.9
-15.67
-2.75
-12.9
-17.97
537.83
-0.71

5
505.35
-15.45
-7.09
-8.33
-17.75
537.83
-0.71

6
503.72
-16.83
-7.4
-9.4
-18
537.83
-0.71

7
513.27
-18.14
-8.77
-9.39
-17.84
537.83
-0.71

8
505.33
-16.26
-3.91
-12.32
-16.95
537.83
-0.71

503.36
502.21
504.54
504.9
505.34
503.71
502.56
505.33
-24.508 -25.6584 -23.3284 -22.968 -22.5284 -24.1584 -25.3084 -22.5384
-24.924 -26.0744 -23.7444 -23.384 -22.9444 -24.5744 -25.7244 -22.9544

9
503.13
-18.1
-8.69
-9.37
-17.32
537.83
-0.71

10
509.62
-11.68
0.89
-12.54
-17.25
537.83
-0.71

503.12 509.61
-24.7484 -18.258
-25.1644 -18.674

binding energy
intermolecular energy
vdw_hb_desolv energy
electrostatic energy
total energy
torsional energy
unbound energy

CagA Rigido CagA Flexible


510.29
502.22
-19.78
-19.52
-9.05
-8.49
-10.73
-11
-19.2
-16.81
537.83
537.83
-11.44
-0.71