ASPA Structure Based Mutation Analysis
Contents
FoldX
| Mutation | BackHbond | SideHbond | Energy_VdW | Electro | SolvP | SolvH | vdwclash | torsion | bb_vdwclash | Entropy_sidec | Entropy_mainc | water bonds | helix dipole | loop_entropy | cis_bond | disulfide | kn electrostatic | partial covalent interactions | Ionisation | Entropy Complex | Total |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| WT | -351.60 | -113.32 | -753.77 | -34.77 | 991.74 | -1003.86 | 94.80 | 42.16 | 375.34 | 372.13 | 941.00 | -1.73 | -1.78 | 0.00 | 9.05 | 0.00 | -0.94 | -26.09 | 2.96 | 0.00 | 165.97 |
| CM055097 | -355.76 | -113.21 | -759.56 | -33.94 | 986.09 | -1010.92 | 170.97 | 80.70 | 377.29 | 374.36 | 942.29 | 0.00 | -1.21 | 0.00 | 9.03 | 0.00 | -0.63 | 0.00 | 3.65 | 0.00 | 291.86 |
| CM063847 | -355.74 | -112.37 | -759.94 | -34.09 | 985.12 | -1012.35 | 178.46 | 80.88 | 377.32 | 374.49 | 942.56 | 0.00 | -1.44 | 0.00 | 9.03 | 0.00 | -0.63 | 0.00 | 3.68 | 0.00 | 297.66 |
| CM940124 | -355.67 | -113.51 | -760.79 | -33.98 | 989.54 | -1012.11 | 185.56 | 80.68 | 377.55 | 375.73 | 942.35 | 0.00 | -1.76 | 0.00 | 9.03 | 0.00 | -0.63 | 0.00 | 3.64 | 0.00 | 308.08 |
| CM990193 | -355.77 | -113.23 | -760.51 | -33.74 | 987.84 | -1011.65 | 194.71 | 80.60 | 377.51 | 374.59 | 944.00 | 0.00 | -1.44 | 0.00 | 9.03 | 0.00 | -0.63 | 0.00 | 3.79 | 0.00 | 317.61 |
| CM990195 | -355.82 | -113.22 | -759.67 | -34.61 | 989.16 | -1009.25 | 179.53 | 80.75 | 377.29 | 374.77 | 942.43 | 0.00 | -1.36 | 0.00 | 9.03 | 0.00 | -0.63 | 0.00 | 3.64 | 0.00 | 304.76 |
| CM994594 | -355.60 | -113.20 | -756.93 | -33.66 | 982.92 | -1007.28 | 169.81 | 80.49 | 376.73 | 373.69 | 941.91 | 0.00 | -1.44 | 0.00 | 9.03 | 0.00 | -0.63 | 0.00 | 3.64 | 0.00 | 292.75 |
| RS104894548 | -355.81 | -113.21 | -760.68 | -33.70 | 989.00 | -1011.59 | 187.60 | 80.73 | 377.34 | 375.06 | 942.60 | 0.00 | -1.39 | 0.00 | 9.03 | 0.00 | -0.63 | 0.00 | 3.64 | 0.00 | 310.63 |
| RS104894551 | -355.68 | -113.48 | -757.12 | -31.38 | 979.51 | -1008.38 | 168.90 | 80.33 | 376.85 | 372.68 | 942.57 | 0.00 | -1.45 | 0.00 | 9.03 | 0.00 | -0.63 | 0.00 | 3.11 | 0.00 | 288.02 |
| RS104894553 | -355.73 | -113.24 | -759.08 | -35.12 | 985.71 | -1010.41 | 173.40 | 80.55 | 377.28 | 374.26 | 942.65 | 0.00 | -1.41 | 0.00 | 9.03 | 0.00 | -0.63 | 0.00 | 4.03 | 0.00 | 294.00 |
| RS80099330 | -355.61 | -113.21 | -758.06 | -33.77 | 984.24 | -1008.91 | 170.10 | 80.58 | 377.03 | 373.24 | 942.10 | 0.00 | -1.44 | 0.00 | 9.03 | 0.00 | -0.63 | 0.00 | 3.64 | 0.00 | 291.29 |
Minimise
| Mutation | WT | cm055097 | cm063847 | cm940124 | cm990193 | cm990195 | cm994594 | rs104894548 | rs104894551 | rs104894553 | rs80099330 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Energy | -14776.478983 | -14054.020681 | -12533.719784 | -11003.916326 | -12670.140717 | -11757.261266 | -14164.353463 | -8677.102143 | -14220.689449 | -14035.011150 | -14141.901598 |
Gromacs
Pictures
| Wildtype | Mutation | |
| RS104894553 |  |  |
| CM940124 |  |  |
| CM063847 |  |  |
| RS80099330 |  |  |
| CM990193 |  |  |
| RS104894548 |  |  |
| CM990195 |  |  |
| CM055097 |  |  |
| RS104894551 |  |  |
| CM994594 |  |  |
cm055097
Mut 2O53 cm055097 onlyprot A gromacs bond.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| angle | avg | errest | rmsd | totdrift |  |
cm055097
Mut 2O53 cm055097 onlyprot A gromacs potential.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| bond | avg | errest | rmsd | totdrift |  |
cm055097
Mut 2O53 cm063847 onlyprot A gromacs angle.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| potential | avg | errest | rmsd | totdrift |  |
cm063847
Mut 2O53 cm063847 onlyprot A gromacs bond.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| angle | avg | errest | rmsd | totdrift |  |
cm063847
Mut 2O53 cm063847 onlyprot A gromacs potential.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| bond | avg | errest | rmsd | totdrift |  |
cm063847
Mut 2O53 cm940124 onlyprot A gromacs angle.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| potential | avg | errest | rmsd | totdrift |  |
cm940124
Mut 2O53 cm940124 onlyprot A gromacs bond.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| angle | avg | errest | rmsd | totdrift |  |
cm940124
Mut 2O53 cm940124 onlyprot A gromacs potential.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| bond | avg | errest | rmsd | totdrift |  |
cm940124
Mut 2O53 cm990193 onlyprot A gromacs angle.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| potential | avg | errest | rmsd | totdrift |  |
cm990193
Mut 2O53 cm990193 onlyprot A gromacs bond.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| angle | avg | errest | rmsd | totdrift |  |
cm990193
Mut 2O53 cm990193 onlyprot A gromacs potential.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| bond | avg | errest | rmsd | totdrift |  |
cm990193
Mut 2O53 cm990195 onlyprot A gromacs angle.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| potential | avg | errest | rmsd | totdrift |  |
cm990195
Mut 2O53 cm990195 onlyprot A gromacs bond.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| angle | avg | errest | rmsd | totdrift |  |
cm990195
Mut 2O53 cm990195 onlyprot A gromacs potential.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| bond | avg | errest | rmsd | totdrift |  |
cm990195
Mut 2O53 cm994594 onlyprot A gromacs angle.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| potential | avg | errest | rmsd | totdrift |  |
cm994594
Mut 2O53 cm994594 onlyprot A gromacs bond.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| angle | avg | errest | rmsd | totdrift |  |
cm994594
Mut 2O53 cm994594 onlyprot A gromacs potential.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| bond | avg | errest | rmsd | totdrift |  |
cm994594
Mut 2O53 rs104894548 onlyprot A gromacs angle.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| potential | avg | errest | rmsd | totdrift |  |
rs104894548
Mut 2O53 rs104894548 onlyprot A gromacs bond.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| angle | avg | errest | rmsd | totdrift |  |
rs104894548
Mut 2O53 rs104894548 onlyprot A gromacs potential.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| bond | avg | errest | rmsd | totdrift |  |
rs104894548
Mut 2O53 rs104894551 onlyprot A gromacs angle.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| potential | avg | errest | rmsd | totdrift |  |
rs104894551
Mut 2O53 rs104894551 onlyprot A gromacs bond.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| angle | avg | errest | rmsd | totdrift |  |
rs104894551
Mut 2O53 rs104894551 onlyprot A gromacs potential.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| bond | avg | errest | rmsd | totdrift |  |
rs104894551
Mut 2O53 rs104894553 onlyprot A gromacs angle.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| potential | avg | errest | rmsd | totdrift |  |
rs104894553
Mut 2O53 rs104894553 onlyprot A gromacs bond.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| angle | avg | errest | rmsd | totdrift |  |
rs104894553
Mut 2O53 rs104894553 onlyprot A gromacs potential.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| bond | avg | errest | rmsd | totdrift |  |
rs104894553
Mut 2O53 rs80099330 onlyprot A gromacs angle.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| potential | avg | errest | rmsd | totdrift |  |
rs80099330
Mut 2O53 rs80099330 onlyprot A gromacs bond.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| angle | avg | errest | rmsd | totdrift |  |
rs80099330
Mut 2O53 rs80099330 onlyprot A gromacs potential.png
| Average | Err.Est. | RMSD | Tot-Drift | ||
| bond | avg | errest | rmsd | totdrift |  |
rs80099330
| Average | Err.Est. | RMSD | Tot-Drift | ||
| potential | avg | errest | rmsd | totdrift |  |
