Canavan Disease: Task 09 - Supplement

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Revision as of 16:15, 1 September 2013 by Boehma (talk | contribs) (FoldX)

Link back to Task 09: Structure-based Mutation Analysis

FoldX

Complete and detailed energy calculation output by foldX

<figtable id="foldX">

foldX Result List
Mutation Total Energy Backbone Hbond Sidechain Hbond Van der Waals Electrostatics Solvation Polar Solvation Hydrophobic Van der Waals Clashes Entropy Sidechain Entropy Mainchain
Wildtype 144.46 -348.85 -111.78 -750.45 -36.46 985.82 -998.14 75.54 374.56 930.45
Asn121Asp 145.46 -348.38 -112.53 -750.20 -35.65 987.17 -998.00 75.59 373.86 929.57
His21Pro 145.85 -349.14 -110.89 -748.05 -35.60 980.22 -997.07 73.77 372.49 931.09
Pro149Ala 148.04 -348.85 -111.78 -750.34 -36.46 987.21 -998.03 74.87 374.16 930.76
Pro257Arg 149.63 -349.67 -112.74 -750.59 -36.69 988.68 -997.85 75.54 375.35 931.92
Thr166Ile 147.35 -347.52 -112.78 -751.45 -36.74 988.51 -1000.35 78.16 374.57 929.25

</figtable>


<figtable id="foldX2">

foldX Result List
Mutation Sloop_Entropy Mloop_Entropy Cis_Bond Torsional Clash Backbone Clash Helix Dipole Water Bridge Disulfide Electrostatic Kon Partial Covalent Bonds Energy Ionisation Entropy Complex
Wildtype 0.00 0.00 8.08 53.11 357.94 -3.05 -6.28 0.00 -1.13 -29.63 2.66 0.00
Asn121Asp 0.00 0.00 8.08 51.67 357.74 -3.13 -4.45 0.00 -1.17 -29.63 2.66 0.00
His21Pro 0.00 0.00 8.08 52.01 356.94 -3.02 -5.11 0.00 -1.13 -24.30 2.51 0.00
Pro149Ala 0.00 0.00 6.95 55.14 358.44 -3.05 -4.45 0.00 -1.13 -29.63 2.66 0.00
Pro257Arg 0.00 0.00 8.08 53.22 358.75 -3.05 -4.45 0.00 -1.13 -29.63 2.66 0.00
Thr166Ile 0.00 0.00 8.08 53.22 357.95 -3.05 -4.45 0.00 -1.13 -29.63 2.67 0.00

</figtable>

Minimization

Exact numbers used to create the energy development plot:

<figtable id="energy_comp">

Minimization of foldX structures
Mutation Iteration
#1 #2 #3 #4 #5
Wildtype -15030 -15133 -14690 -14689 -14445
Asn121Asp -14958 -15062 -14610 -14617 -14391
His21Pro -14962 -15069 -14624 -14624 -14389
Pro129Ala -15049 -15148 -14708 -14712 -14468
Pro257Arg -14991 -15094 -14644 -14648 -14406
Thr166Ile -14128 -15026 -14711 -14290 -14301