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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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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)