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report.txt
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report.txt
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Analysis Output for test
Mutant Predicted Data:
Electrostatics Mean: -3.393830
Electrostatics STD: 0.000000
backbone clash Mean: 120.141000
backbone clash STD: 0.000000
electrostatic kon Mean: 0.000000
electrostatic kon STD: 0.000000
energy Ionisation Mean: 0.724658
energy Ionisation STD: 0.000000
torsional clash Mean: 14.612000
torsional clash STD: 0.000000
disulfide Mean: 0.000000
disulfide STD: 0.000000
Solvation Polar Mean: 293.999000
Solvation Polar STD: 0.000000
Van der Waals Mean: -220.988000
Van der Waals STD: 0.000000
total energy Mean: 106.767000
total energy STD: 0.000000
Solvation Hydrophobic Mean: -289.880000
Solvation Hydrophobic STD: 0.000000
entropy mainchain Mean: 319.965000
entropy mainchain STD: 0.000000
Van der Waals clashes Mean: 31.861600
Van der Waals clashes STD: 0.000000
cis_bond Mean: 0.000000
cis_bond STD: 0.000000
Backbone Hbond Mean: -112.228000
Backbone Hbond STD: 0.000000
mloop_entropy Mean: 0.000000
mloop_entropy STD: 0.000000
partial covalent bonds Mean: 0.000000
partial covalent bonds STD: 0.000000
Entropy Complex Mean: 0.000000
Entropy Complex STD: 0.000000
entropy sidechain Mean: 120.721000
entropy sidechain STD: 0.000000
sloop_entropy Mean: 0.000000
sloop_entropy STD: 0.000000
Sidechain Hbond Mean: -43.894600
Sidechain Hbond STD: 0.000000
water bridge Mean: 0.000000
water bridge STD: 0.000000
helix dipole Mean: -4.731500
helix dipole STD: 0.000000
WT Predicted Data:
Electrostatics Mean: -5.068730
Electrostatics STD: 0.000000
backbone clash Mean: 121.701000
backbone clash STD: 0.000000
electrostatic kon Mean: 0.000000
electrostatic kon STD: 0.000000
energy Ionisation Mean: 0.681606
energy Ionisation STD: 0.000000
torsional clash Mean: 24.784800
torsional clash STD: 0.000000
disulfide Mean: 0.000000
disulfide STD: 0.000000
Solvation Polar Mean: 293.696000
Solvation Polar STD: 0.000000
Van der Waals Mean: -223.542000
Van der Waals STD: 0.000000
total energy Mean: 97.839900
total energy STD: 0.000000
Solvation Hydrophobic Mean: -293.730000
Solvation Hydrophobic STD: 0.000000
entropy mainchain Mean: 318.361000
entropy mainchain STD: 0.000000
Van der Waals clashes Mean: 27.883200
Van der Waals clashes STD: 0.000000
cis_bond Mean: 0.000000
cis_bond STD: 0.000000
Backbone Hbond Mean: -120.481000
Backbone Hbond STD: 0.000000
mloop_entropy Mean: 0.000000
mloop_entropy STD: 0.000000
partial covalent bonds Mean: 0.000000
partial covalent bonds STD: 0.000000
Entropy Complex Mean: 0.000000
Entropy Complex STD: 0.000000
entropy sidechain Mean: 128.355000
entropy sidechain STD: 0.000000
sloop_entropy Mean: 0.000000
sloop_entropy STD: 0.000000
Sidechain Hbond Mean: -50.084300
Sidechain Hbond STD: 0.000000
water bridge Mean: 0.000000
water bridge STD: 0.000000
helix dipole Mean: -3.015120
helix dipole STD: 0.000000
WT Experimental Data:
Electrostatics: 0.410967
backbone clash: 143.218
electrostatic kon: 0.400123
energy Ionisation: 1.1218
torsional clash: 12.6622
disulfide: 0
Solvation Polar: 373.949
Van der Waals: -265.867
total energy: 103.127
Solvation Hydrophobic: -342.315
entropy mainchain: 337.58
Van der Waals clashes: 51.6061
cis_bond: 2.24811
Backbone Hbond: -144.545
mloop_entropy: 0
partial covalent bonds: -24.232
Entropy Complex: 0
entropy sidechain: 133.028
sloop_entropy: 0
Sidechain Hbond: -26.9256
water bridge: -1.43134
helix dipole: -4.5633