TABLE 1.

Molecular docking data, represented with the HADDOCK outputs.

NO.	Haddock score	Cluster size	RMSD	vdw energy	Elect energy	Desol energy	Restr energy	Buried surface area	Z-score
1	−69.9 +/−1.3	137	15.4 +/−0.2	−38.6 +/−1.1	−118.8 +/−6.3	−9.2 +/−2.3	16.8 +/−14.6	915.7 +/−45.6	−1.8
2	−95.0 +/−2.2	63	6.4 +/−0.3	−65.0 +/−3.2	−150.8 +/−19.3	−23.0 +/−2.6	231.2 +/−14.5	1,687.0 +/−39.9	−1.6
3	−64.1 +/−4.3	21	11.9 +/−0.1	−89.5 +/−2.0	−174.2 +/−8.8	−9.5 +/−1.8	697.4 +/−69.5	2341.6 +/−89.3	−1.2
4	−55.7 +/−3.3	30	14.5 +/−0.1	−79.4 +/−6.1	−243.1 +/−19.2	−9.1 +/−2.3	−9.1 +/−2.3	2388.0 +/−59.5	−1.8
5	−94.0 +/−5.9	14	13.8 +/−0.0	−105.2 +/−9.8	−266.0 +/−46.3	−14.6 +/−5.3	789.9 +/−113.2	2841.2 +/−129.5	−2.5
6	−83.4 +/−6.0	33	23.4 +/−0.0	−28.9 +/−6.3	−313.0 +/−39.9	7.0 +/−3.4	11.7 +/−4.0	1,301.9 +/−83.9	−0.9
7	−83.9 +/−5.6	16	12.1 +/−0.1	−55.1 +/−6.6	−341.8 +/−48.9	13.1 +/−2.5	264.6 +/−32.7	1809.4 +/−41.0	−1.4
8	−91.0 +/−3.3	15	5.7 +/−0.3	−57.6 +/−4.8	−57.6 +/−4.8	−57.6 +/−4.8	146.4 +/−68.1	1,660.9 +/−81.8	−2.4
9	−75.6 +/−12.2	8	7.6 +/−0.2	−56.8 +/−3.1	−207.9 +/−36.6	0.5 +/−3.3	222.6 +/−13.1	1,533.6 +/−82.2	−2.2
10	−97.8 +/−4.1	13	1.8 +/−1.4	−48.5 +/−10.5	−364.9 +/−45.7	−2.6 +/−2.9	262.7 +/−57.6	1765.5 +/−177.2	−1.7
11	−114.2 +/−7.3	35	0.8 +/−0.5	−60.5 +/−8.2	−371.4 +/−25.7	−2.7 +/−1.3	233.0 +/−44.3	2024.0 +/−107	−2.1
12	−80.5 +/−5.1	37	0.3 +/−0.2	−51.7 +/−4.0	−300.1 +/−26.3	1.3 +/−3.2	299.6 +/−15.1	1,576.7 +/−86	−1.8
13	−89.9 +/−21.1	9	0.5 +/−0.3	−76.2 +/−16.7	−289.4 +/−24.9	2.9 +/−2.7	413.1 +/−16.2	2128.9 +/−56	−1.8
14	−86.7 +/−4.1	81	9.2 +/−0.1	−54.0 +/−6.4	−284.4 +/−11.2	−2.5 +/−1.4	267.0 +/−58.9	267.0 +/−58	−1.9
15	−64.8 +/−5.1	33	6.6 +/−0.5	−45.2 +/−6.0	−220.9 +/−10.4	1.6 +/−0.6	230.1 +/−21.1	1,307.8 +/−63	−1.1
16	−80.1 +/−6.4	18	11.2 +/−0.2	−55.3 +/−8.7	−262.2 +/−14.9	−1.7 +/−2.4	293.6 +/−63	293.6 +/−63	−1.4