Fabry:Structure-based mutation analysis/FoldXtables
From Bioinformatikpedia
RawFoldX
<figtable id="tab:RawFoldX"> Shown are the stability of each SNP and their relative wild-type. Shown are all terms that contribute to the force field on which FoldX is based.
| SNP | total energy |
Backbone Hbond |
Sidechain Hbond |
Van der Waals |
Electro- statics |
Solvation Polar |
Solvation Hydrophobic |
Van der Waals clashes |
entropy sidechain |
entropy mainchain |
sloop entropy |
mloop entropy |
cis bond |
torsional clash |
backbone clash |
helix dipole |
water bridge |
disulfide | electro- static kon |
partial covalent bonds |
energy Ionisation |
Entropy Complex |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| A143T | 31.44 | -529.15 | -155.59 | -1014.65 | -26.10 | 1312.56 | -1319.12 | 100.42 | 482.91 | 1219.56 | 0.00 | 0.00 | 4.50 | 26.80 | 478.37 | -12.55 | -28.47 | -29.91 | -0.98 | 0.00 | 1.22 | 0.00 |
| WT A143T | 29.81 | -529.22 | -153.76 | -1013.90 | -26.11 | 1311.35 | -1318.39 | 97.91 | 482.23 | 1219.30 | 0.00 | 0.00 | 4.50 | 26.58 | 478.07 | -12.55 | -28.47 | -29.91 | -0.98 | 0.00 | 1.22 | 0.00 |
| I289V | 36.24 | -529.35 | -151.82 | -1013.29 | -25.55 | 1311.51 | -1317.47 | 98.75 | 481.64 | 1219.37 | 0.00 | 0.00 | 4.50 | 26.33 | 478.10 | -12.55 | -26.10 | -29.93 | -0.99 | 0.00 | 1.20 | 0.00 |
| WT I289V | 35.37 | -529.43 | -151.82 | -1013.78 | -25.55 | 1311.71 | -1318.48 | 98.75 | 482.17 | 1219.35 | 0.00 | 0.00 | 4.50 | 26.33 | 478.10 | -12.55 | -26.10 | -29.93 | -0.99 | 0.00 | 1.20 | 0.00 |
| N215S | 38.86 | -528.41 | -151.01 | -1013.17 | -25.37 | 1310.85 | -1317.54 | 99.20 | 481.78 | 1219.63 | 0.00 | 0.00 | 4.50 | 26.81 | 477.89 | -12.60 | -26.10 | -29.93 | -0.98 | 0.00 | 1.20 | 0.00 |
| WT N215S | 37.67 | -529.02 | -149.85 | -1013.50 | -25.37 | 1311.26 | -1318.06 | 99.20 | 481.14 | 1219.07 | 0.00 | 0.00 | 4.50 | 26.71 | 478.26 | -12.60 | -26.10 | -29.93 | -0.98 | 0.00 | 1.20 | 0.00 |
| P40S | 37.21 | -530.85 | -154.19 | -1013.56 | -25.51 | 1313.03 | -1317.00 | 97.66 | 482.07 | 1220.91 | 0.00 | 0.00 | 4.50 | 26.85 | 477.92 | -12.49 | -24.49 | -29.93 | -0.98 | 0.00 | 1.21 | 0.00 |
| WT P40S | 33.59 | -530.77 | -153.31 | -1013.90 | -25.51 | 1311.74 | -1318.66 | 97.68 | 481.79 | 1220.03 | 0.00 | 0.00 | 4.50 | 26.69 | 478.03 | -12.49 | -24.49 | -29.93 | -0.98 | 0.00 | 1.21 | 0.00 |
| P323T | 40.08 | -529.76 | -150.69 | -1013.70 | -25.38 | 1312.03 | -1318.30 | 99.25 | 481.63 | 1220.50 | 0.00 | 0.00 | 4.50 | 26.81 | 478.68 | -12.50 | -24.58 | -29.93 | -0.98 | 0.00 | 1.20 | 0.00 |
| WT P323T | 38.55 | -529.76 | -150.70 | -1013.87 | -25.39 | 1311.91 | -1318.66 | 99.25 | 481.76 | 1219.57 | 0.00 | 0.00 | 4.50 | 26.73 | 478.08 | -12.50 | -24.58 | -29.93 | -0.98 | 0.00 | 1.20 | 0.00 |
| Q279E | 37.64 | -530.27 | -152.43 | -1013.67 | -24.44 | 1313.21 | -1318.47 | 98.08 | 481.48 | 1218.79 | 0.00 | 0.00 | 4.50 | 26.80 | 478.17 | -13.49 | -22.95 | -29.93 | -0.77 | 0.00 | 1.20 | 0.00 |
| WT Q279E | 34.69 | -530.67 | -154.00 | -1013.86 | -25.69 | 1312.05 | -1318.59 | 98.61 | 481.77 | 1218.95 | 0.00 | 0.00 | 4.50 | 26.80 | 478.26 | -12.53 | -22.94 | -29.93 | -0.98 | 0.00 | 1.20 | 0.00 |
| R118H | 37.25 | -529.47 | -152.89 | -1013.41 | -25.13 | 1311.38 | -1318.08 | 96.48 | 482.44 | 1218.93 | 0.00 | 0.00 | 4.50 | 26.59 | 477.89 | -12.34 | -22.11 | -29.93 | -0.98 | 0.00 | 1.28 | 0.00 |
| WT R118H | 36.06 | -530.35 | -153.80 | -1013.42 | -25.43 | 1311.89 | -1318.16 | 96.48 | 483.33 | 1218.87 | 0.00 | 0.00 | 4.50 | 26.59 | 477.89 | -12.61 | -22.11 | -29.93 | -0.98 | 0.00 | 1.20 | 0.00 |
| R356W | 35.46 | -529.82 | -150.23 | -1015.29 | -23.42 | 1312.57 | -1321.47 | 95.54 | 480.76 | 1219.35 | 0.00 | 0.00 | 4.50 | 26.75 | 478.94 | -12.61 | -21.45 | -29.93 | -0.97 | 0.00 | 1.20 | 0.00 |
| WT R356W | 35.69 | -529.82 | -150.81 | -1014.95 | -25.58 | 1313.50 | -1320.07 | 95.32 | 481.69 | 1218.86 | 0.00 | 0.00 | 4.50 | 26.75 | 478.90 | -12.54 | -21.45 | -29.93 | -0.97 | 0.00 | 1.20 | 0.00 |
| S65T | 43.53 | -528.64 | -150.17 | -1014.88 | -25.65 | 1314.65 | -1320.38 | 100.56 | 481.75 | 1218.80 | 0.00 | 0.00 | 4.50 | 26.72 | 478.44 | -12.45 | -21.57 | -29.93 | -0.98 | 0.00 | 1.20 | 0.00 |
| WT S65T | 43.36 | -528.48 | -149.98 | -1014.28 | -25.64 | 1313.69 | -1319.20 | 99.21 | 481.63 | 1218.84 | 0.00 | 0.00 | 4.50 | 26.78 | 478.27 | -12.45 | -21.52 | -29.93 | -0.98 | 0.00 | 1.20 | 0.00 |
| V316I | 42.91 | -528.47 | -150.17 | -1014.46 | -25.54 | 1313.66 | -1319.82 | 99.34 | 482.04 | 1218.84 | 0.00 | 0.00 | 4.50 | 26.65 | 478.17 | -12.38 | -21.58 | -29.93 | -0.98 | 0.00 | 1.20 | 0.00 |
| WT V316I | 43.50 | -528.46 | -150.17 | -1013.88 | -25.55 | 1313.28 | -1318.68 | 99.21 | 481.50 | 1218.86 | 0.00 | 0.00 | 4.50 | 26.54 | 478.06 | -12.38 | -21.58 | -29.93 | -0.98 | 0.00 | 1.20 | 0.00 |
</figtable>
DifFoldX
<figtable id="tab:DifFoldX"> Differences in stability (DDG=DGmutant-DGwt) of each SNP. Shown are all terms that contribute to the force field on which FoldX is based.
| SNP | total energy |
Backbone Hbond |
Sidechain Hbond |
Van der Waals |
Electro- statics |
Solvation Polar |
Solvation Hydrophobic |
Van der Waals clashes |
entropy sidechain |
entropy mainchain |
sloop entropy |
mloop entropy |
cis_bond | torsional clash |
backbone clash |
helix dipole |
water bridge |
disulfide | electro- static kon |
partial covalent bonds |
energy Ionisation |
Entropy Complex |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| A143T | 1.63 | 0.06 | -1.83 | -0.75 | 0.01 | 1.21 | -0.73 | 2.51 | 0.67 | 0.26 | 0.00 | 0.00 | 0.00 | 0.22 | 0.30 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| I289V | 0.88 | 0.09 | 0.00 | 0.49 | 0.00 | -0.20 | 1.01 | -0.00 | -0.53 | 0.02 | 0.00 | 0.00 | 0.00 | -0.01 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| N215S | 1.19 | 0.62 | -1.15 | 0.32 | 0.00 | -0.41 | 0.52 | 0.00 | 0.64 | 0.55 | 0.00 | 0.00 | 0.00 | 0.10 | -0.37 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| P40S | 3.62 | -0.08 | -0.88 | 0.34 | 0.00 | 1.29 | 1.67 | -0.02 | 0.27 | 0.88 | 0.00 | 0.00 | 0.00 | 0.16 | -0.11 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| P323T | 1.54 | 0.00 | 0.01 | 0.17 | 0.01 | 0.12 | 0.36 | 0.00 | -0.13 | 0.93 | 0.00 | 0.00 | 0.00 | 0.07 | 0.59 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Q279E | 2.95 | 0.41 | 1.56 | 0.19 | 1.25 | 1.16 | 0.13 | -0.53 | -0.29 | -0.16 | 0.00 | 0.00 | 0.00 | -0.00 | -0.08 | -0.95 | -0.01 | 0.00 | 0.21 | 0.00 | 0.00 | 0.00 |
| R118H | 1.19 | 0.87 | 0.91 | 0.01 | 0.31 | -0.50 | 0.08 | 0.00 | -0.89 | 0.06 | 0.00 | 0.00 | 0.00 | -0.00 | 0.01 | 0.27 | 0.00 | 0.00 | 0.00 | 0.00 | 0.07 | 0.00 |
| R356W | -0.23 | -0.00 | 0.57 | -0.34 | 2.16 | -0.93 | -1.40 | 0.22 | -0.94 | 0.49 | 0.00 | 0.00 | 0.00 | -0.01 | 0.04 | -0.07 | 0.00 | 0.00 | 0.01 | 0.00 | 0.00 | 0.00 |
| S65T | 0.16 | -0.17 | -0.18 | -0.60 | -0.01 | 0.96 | -1.18 | 1.35 | 0.12 | -0.03 | 0.00 | 0.00 | 0.00 | -0.06 | 0.18 | 0.00 | -0.05 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| V316I | -0.59 | -0.01 | 0.00 | -0.58 | 0.01 | 0.38 | -1.14 | 0.14 | 0.53 | -0.02 | 0.00 | 0.00 | 0.00 | 0.11 | 0.10 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
</figtable>
