Table S2. Alignment analysis
Template / ID / Conformer / O3A_SCORE / Template / ID / Conformer / O3A_SCORE1 / 1 / 1 / 7308.09 / 30 / 30 / 1 / 10993.32
2 / 2 / 1 / 7895.92 / 31 / 31 / 1 / 11106.57
3 / 3 / 1 / 7813.57 / 32 / 32 / 1 / 10964.84
4 / 4 / 1 / 8222.99 / 33 / 33 / 1 / 11032.1
5 / 5 / 1 / 9051.04 / 34 / 34 / 1 / 11151.56
6 / 6 / 1 / 9430.06 / 35 / 35 / 1 / 11080.54
7 / 7 / 1 / 8392.04 / 36 / 36 / 1 / 11163.99
8 / 8 / 1 / 8875.23 / 37 / 37 / 1 / 11085.68
9 / 9 / 1 / 7099.47 / 38 / 38 / 1 / 11124.6
10 / 10 / 1 / 7635.67 / 39 / 39 / 1 / 11217.52
11 / 11 / 1 / 8080.82 / 40 / 40 / 1 / 11203.78
12 / 12 / 1 / 9064.58 / 41 / 41 / 1 / 10988.48
13 / 13 / 1 / 7859.6 / 42 / 42 / 1 / 9928.24
14 / 14 / 1 / 8809.36 / 43 / 43 / 1 / 11852.57
15 / 15 / 1 / 9428.06 / 44 / 44 / 1 / 11862.08
16 / 16 / 1 / 9384.68 / 45 / 45 / 1 / 10273.07
17 / 17 / 1 / 9477.58 / 46 / 46 / 1 / 10453.29
18 / 18 / 1 / 9489 / 47 / 47 / 1 / 11777.61
19 / 19 / 1 / 8173.02 / 48 / 48 / 1 / 11941.08
20 / 20 / 1 / 8585.29 / 49 / 49 / 1 / 11870.19
21 / 21 / 1 / 10795.41 / 50 / 50 / 1 / 12075.18
22 / 22 / 1 / 11072.46 / 51 / 51 / 1 / 11968.24
23 / 23 / 1 / 10932.23 / 52 / 52 / 1 / 12126.69
24 / 24 / 1 / 10830.8 / 53 / 53 / 1 / 11798.3
25 / 25 / 1 / 10828.54 / 54 / 54 / 1 / 10467.9
26 / 26 / 1 / 10637 / 55 / 55 / 1 / 12094.6
27 / 27 / 1 / 10759.26 / 56 / 56 / 1 / 12061.86
28 / 28 / 1 / 10819.43 / 57 / 57 / 1 / 12055.69
29 / 29 / 1 / 10500.15