Table 2. Simulation results on non-DHFR proteins.
SCOP | Length | PDB | Mutant | Real Tm | MCPU | Eris | SDM | Native energy |
---|---|---|---|---|---|---|---|---|
All alpha proteins | 66 | 5CRO | Y26D | 54.0 | 0.878 | −6.958 | −0.690 | −2044.4 |
66 | 5CRO | Y26H | 49.5 | 0.869 | −3.425 | −0.660 | −1908.2 | |
66 | 5CRO | Y26L | 46.0 | 0.868 | −3.458 | 0.300 | −1891.8 | |
66 | 5CRO | WT-5CRO | 39.5 | 0.869 | 0.000 | 0.000 | −1886.0 | |
66 | 5CRO | Y26W | 37.5 | 0.871 | −1.200 | 0.350 | −1872.7 | |
All beta proteins | 67 | 1CSP | A46E | 48.6 | 1.015 | 1.203 | 0.020 | −1624.9 |
67 | 1CSP | E3L | 62.7 | 1.033 | 2.271 | −0.460 | −1536.7 | |
67 | 1CSP | E3R | 69.6 | 1.023 | 1.638 | −0.650 | −1878.0 | |
67 | 1CSP | E66L | 66.4 | 1.042 | 2.510 | 1.320 | −1568.1 | |
67 | 1CSP | WT-1CSP | 53.6 | 1.022 | 0.000 | 0.000 | −1596.3 | |
Alpha and beta proteins (a/b) | 109 | 2TRX | D26I | 98.0 | 1.135 | 2.847 | 4.290 | −2478.5 |
109 | 2TRX | WT-2TRX | 87.0 | 1.107 | 0.000 | 0.000 | −2558.4 | |
109 | 2TRX | T66L | 85.0 | 1.124 | 3.540 | 2.180 | −2552.0 | |
109 | 2TRX | T77V | 82.0 | 1.124 | −0.980 | 1.960 | −2541.9 | |
109 | 2TRX | C35A | 73.0 | 1.104 | −14.670 | −2.040 | −2574.7 | |
Alpha and beta proteins (a+b) | 125 | 1RN1 | V16A | 44.5 | 0.887 | 2.033 | −1.530 | −1934.1 |
125 | 1RN1 | V16S | 36.9 | 0.876 | 3.027 | −4.410 | −1920.1 | |
125 | 1RN1 | V78S | 34.6 | 0.878 | 3.870 | −4.450 | −1943.8 | |
125 | 1RN1 | V89S | 29.6 | 0.877 | 3.414 | −4.100 | −1904.8 | |
125 | 1RN1 | WT-1RN1 | 51.5 | 0.899 | 0.000 | 0.000 | −1929.7 | |
Error number | 5 | 7 | 8 | 7 | ||||
Error rate | 0.313 | 0.438 | 0.500 | 0.438 | ||||
r | 0.708 | −0.053 | 0.635 | −0.348 |
Error number and error rate describe the number and fraction of mutations not predicted in the correct direction (stabilizing vs. destabilizing)