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. Author manuscript; available in PMC: 2018 Oct 1.
Published in final edited form as: J Mol Graph Model. 2017 Sep 6;77:311–321. doi: 10.1016/j.jmgm.2017.09.006

Table 2. FireDock scores.

The docked poses of CRIP1b in Complex with the CB1 9-mer peptide were refined and ranked by their binding energy (Global energy), which were contributed by attractive and repulsive Van der Waals (VdW) forces, atomic contact energy(ACE) and hydrogen bonds(HB).

Rank Solution Number Global Energy Attractive VdW Repulsive VdW ACE HB
1 11 −38.77 −17.43 3.72 −8.89 0.00
2 27 −38.19 −14.59 1.42 −10.07 0.00
3 12 −35.05 −17.69 4.42 −4.54 −1.16
4 34 −33.46 −20.68 6.30 −6.97 −1.47
5 19 −31.99 −19.96 8.32 −8.86 −1.61
6 26 −31.76 −20.19 3.95 −5.47 −2.04
7 8 −31.36 −18.81 7.90 −5.35 −3.84
8 2 −30.78 −19.25 8.78 −10.22 −3.06
9 35 −28.31 −17.35 5.69 −9.30 −0.50
10 10 −28.17 −18.47 4.22 −4.06 −2.22
11 7 −27.43 −14.61 1.10 −3.12 −2.64
12 17 −26.42 −18.67 5.56 −4.24 −1.82
13 29 −23.96 −12.25 4.14 −6.86 −1.10
14 6 −23.81 −19.43 4.94 −7.83 −2.44
15 23 −23.73 −20.79 6.42 −0.73 −4.38
16 30 −22.75 −15.15 3.61 −5.71 −1.67
17 36 −22.71 −14.68 7.75 −6.77 −1.41
18 1 −22.47 −12.56 6.79 −7.48 −1.82
19 37 −22.47 −12.56 6.79 −7.48 −1.82
20 21 −22.36 −16.79 6.70 −6.95 −1.72
21 15 −20.78 −13.24 3.74 −3.67 −0.36
22 24 −20.38 −12.79 2.14 −2.77 0.00
23 31 −18.24 −17.65 4.80 −2.24 −1.98
24 4 −16.62 −20.56 7.33 −3.08 −1.02
25 20 −16.41 −17.54 6.70 −5.84 0.00
26 9 −15.62 −14.81 0.66 −0.40 −1.69
27 32 −15.45 −11.91 0.75 −4.81 0.00
28 28 −14.71 −13.76 4.69 −3.96 −1.16
29 16 −14.07 −17.12 12.77 −2.34 −1.52
30 33 −12.81 −13.58 4.74 −2.54 −1.58