Table 1 Molprobity evaluation before and after 20 ns MD refinement of CCHFV-RdRp models created from different programs.
Programs implemented | Template | MP-score** | Clash-score* | Rot-out (%) | Rot-fav (%) | Ram-out (%) | Ram-fav (%) | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
before | after | before | after | before | after | before | after | before | after | before | after | ||
I-TASSER | 5amq.A | 3.91 | 1.87 (82nd) | 160.92 | 1.49 (99th) | 5.64 | 3.31 | 85.33 | 89.92 | 4.26 | 2.06 | 86.23 | 88.68 |
LOMETS | 5amq.A | 3.7 | 1.79 (86th) | 138.76 | 1.29 (99th) | 5.33 | 2.45 | 84.99 | 87.76 | 4.16 | 2.95 | 88.13 | 86.01 |
RAPTORX | 5amq.A | 3.73 | 1.88 (81st) | 138.6 | 1.55 (99th) | 5.43 | 3.38 | 85.12 | 90.09 | 4.21 | 2.3 | 89.26 | 88.63 |
MUSTER | 5amq.A | 3.85 | 1.7 (89th) | 150.44 | 1.16 (99th) | 5.36 | 2.33 | 82.7 | 89.86 | 5.05 | 2.3 | 85.25 | 88.31 |
MODELLER+ | 5amq.A | 3.4 | 1.44 (99th) | 80.7 | 0.65 (99th) | 4.29 | 1.82 | 86.04 | 90.4 | 3.42 | 1.68 | 90.16 | 91.89 |