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separated defs and calls and added a separate script to test examples

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Tanushree Tunstall 2021-02-12 14:15:55 +00:00
parent 4e19961283
commit 80f7e039ab
13 changed files with 281 additions and 517 deletions
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7
dynamut/dynamut_results/dynamut_output_multiple.csv Normal file
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mutationinformation,ddg_dynamut,ddg_encom,ddg_mcsm,ddg_sdm,ddg_duet,dds_encom
G13V,0.006 kcal/mol (Stabilizing),-0.053 kcal/mol (Destabilizing),-0.261 kcal/mol (Destabilizing),-0.120 kcal/mol (Destabilizing),0.120 kcal/mol (Stabilizing),0.066 kcal.mol-1.K-1 (Increase of molecule flexibility)
A19T,-0.077 kcal/mol (Destabilizing),0.224 kcal/mol (Destabilizing),-0.631 kcal/mol (Destabilizing),-2.620 kcal/mol (Destabilizing),-0.758 kcal/mol (Destabilizing),-0.280 kcal.mol-1.K-1 (Decrease of molecule flexibility)
I4N,-0.239 kcal/mol (Destabilizing),-0.720 kcal/mol (Destabilizing),-0.728 kcal/mol (Destabilizing),-0.550 kcal/mol (Destabilizing),-0.461 kcal/mol (Destabilizing),0.900 kcal.mol-1.K-1 (Increase of molecule flexibility)
P3S,0.727 kcal/mol (Stabilizing),0.334 kcal/mol (Destabilizing),-0.672 kcal/mol (Destabilizing),0.010 kcal/mol (Stabilizing),-0.252 kcal/mol (Destabilizing),-0.418 kcal.mol-1.K-1 (Decrease of molecule flexibility)
F12S,-0.270 kcal/mol (Destabilizing),0.048 kcal/mol (Destabilizing),-1.028 kcal/mol (Destabilizing),-0.930 kcal/mol (Destabilizing),-0.993 kcal/mol (Destabilizing),-0.060 kcal.mol-1.K-1 (Decrease of molecule flexibility)
A19V,2.389 kcal/mol (Stabilizing),0.450 kcal/mol (Destabilizing),0.659 kcal/mol (Stabilizing),-0.170 kcal/mol (Destabilizing),1.040 kcal/mol (Stabilizing),-0.562 kcal.mol-1.K-1 (Decrease of molecule flexibility)
1 mutationinformation ddg_dynamut ddg_encom ddg_mcsm ddg_sdm ddg_duet dds_encom
2 G13V 0.006 kcal/mol (Stabilizing) -0.053 kcal/mol (Destabilizing) -0.261 kcal/mol (Destabilizing) -0.120 kcal/mol (Destabilizing) 0.120 kcal/mol (Stabilizing) 0.066 kcal.mol-1.K-1 (Increase of molecule flexibility)
3 A19T -0.077 kcal/mol (Destabilizing) 0.224 kcal/mol (Destabilizing) -0.631 kcal/mol (Destabilizing) -2.620 kcal/mol (Destabilizing) -0.758 kcal/mol (Destabilizing) -0.280 kcal.mol-1.K-1 (Decrease of molecule flexibility)
4 I4N -0.239 kcal/mol (Destabilizing) -0.720 kcal/mol (Destabilizing) -0.728 kcal/mol (Destabilizing) -0.550 kcal/mol (Destabilizing) -0.461 kcal/mol (Destabilizing) 0.900 kcal.mol-1.K-1 (Increase of molecule flexibility)
5 P3S 0.727 kcal/mol (Stabilizing) 0.334 kcal/mol (Destabilizing) -0.672 kcal/mol (Destabilizing) 0.010 kcal/mol (Stabilizing) -0.252 kcal/mol (Destabilizing) -0.418 kcal.mol-1.K-1 (Decrease of molecule flexibility)
6 F12S -0.270 kcal/mol (Destabilizing) 0.048 kcal/mol (Destabilizing) -1.028 kcal/mol (Destabilizing) -0.930 kcal/mol (Destabilizing) -0.993 kcal/mol (Destabilizing) -0.060 kcal.mol-1.K-1 (Decrease of molecule flexibility)
7 A19V 2.389 kcal/mol (Stabilizing) 0.450 kcal/mol (Destabilizing) 0.659 kcal/mol (Stabilizing) -0.170 kcal/mol (Destabilizing) 1.040 kcal/mol (Stabilizing) -0.562 kcal.mol-1.K-1 (Decrease of molecule flexibility)

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dynamut/dynamut_results/dynamut_output_single.csv Normal file
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mutationinformation,ddg_dynamut,ddg_encom,ddg_mcsm,ddg_sdm,ddg_duet,dds_encom
G13V,0.006 kcal/mol (Stabilizing),-0.053 kcal/mol (Destabilizing),-0.261 kcal/mol (Destabilizing),-0.120 kcal/mol (Destabilizing),0.120 kcal/mol (Stabilizing),0.066 kcal.mol-1.K-1 (Increase of molecule flexibility)
A19T,-0.077 kcal/mol (Destabilizing),0.224 kcal/mol (Destabilizing),-0.631 kcal/mol (Destabilizing),-2.620 kcal/mol (Destabilizing),-0.758 kcal/mol (Destabilizing),-0.280 kcal.mol-1.K-1 (Decrease of molecule flexibility)
1 mutationinformation ddg_dynamut ddg_encom ddg_mcsm ddg_sdm ddg_duet dds_encom
2 G13V 0.006 kcal/mol (Stabilizing) -0.053 kcal/mol (Destabilizing) -0.261 kcal/mol (Destabilizing) -0.120 kcal/mol (Destabilizing) 0.120 kcal/mol (Stabilizing) 0.066 kcal.mol-1.K-1 (Increase of molecule flexibility)
3 A19T -0.077 kcal/mol (Destabilizing) 0.224 kcal/mol (Destabilizing) -0.631 kcal/mol (Destabilizing) -2.620 kcal/mol (Destabilizing) -0.758 kcal/mol (Destabilizing) -0.280 kcal.mol-1.K-1 (Decrease of molecule flexibility)