Hemo Task7 SCWRL FoldX Table

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Mutation SCWRL mt SCWRL wt SCWRL norm. FoldX mt FoldX wt FoldX norm.
M35T 250.749 246.383 17.72037844 166.56 165.28 7.744433688
V53M 263.716 246.383 70.34982121 165.24 164.63 3.705278503
G93R 250.36 246.383 16.14153574 166.35 166.98 -3.772906935
Q127H 250.796 246.383 17.91113835 162.61 163.21 -3.676245328
A162S 255.77 246.383 38.09921951 169.71 168.59 6.643335904
L183P 246.453 246.383 0.284110511 170.93 165.31 33.99673341
T217I 258.235 246.383 48.10396821 169.07 167.51 9.312876843
R224W 259.566 246.383 53.50612664 166.69 166.34 2.104124083
E277K 276.542 246.383 122.4069842 173.39 169.02 25.85492841
C282S 254.944 246.383 34.74671548 176.65 168.77 46.69076258
Table 1: Summary of the calculated energies (by SCWRL and FoldX) for the different mutation models and their wildtypes. For a better comparison the mutation values were then normalized by their wildtype (norm = (mt/wt) - 1.0) and multiplied by 1000 (i.e. one-tenth of a percent). So a value of 5 would mean an increase of 0.5% in energy, while a -3 means a decrease of 0.3% in energy.

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