Difference between revisions of "ASPA Structure Based Mutation Analysis"

From Bioinformatikpedia
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! Total
  
! Total
 
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| WT
 
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| -351.60
 
| -113.32
  
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===Minimise===
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|-
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! Mutation
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| WT
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| cm055097
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| cm063847
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| cm940124
  +
| cm990193
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| cm990195
  +
| cm994594
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| rs104894548
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| rs104894551
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| rs104894553
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| rs80099330
  +
|-
  +
! Energy
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| -14776.478983
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| -14054.020681
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| -12533.719784
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| -11003.916326
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| -12670.140717
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| -11757.261266
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| -14164.353463
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| -8677.102143
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| -14220.689449
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| -14035.011150
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| -14141.901598
 
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Revision as of 17:07, 20 July 2011

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
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