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added active site positions to all config.R

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This commit is contained in:
Tanushree Tunstall 2022-02-03 18:02:27 +00:00
parent 04cddbbf2b
commit 7a14655ecb
7 changed files with 78 additions and 24 deletions
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31
config/alr.R
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@ -1,2 +1,33 @@
gene = "alr"
drug = "cycloserine"
aa_plip = c(66, 70, 112, 196, 237, 252, 254, 255, 295, 314, 343)
aa_ligplus = c(66, 64, 70, 112, 196, 236, 237, 252, 253, 254, 255, 388 )
#active_aa_pos = c(66, 64, 70, 112, 196, 236, 237, 252, 253, 254, 255, 295, 314, 343, 388)
active_aa_pos = sort(unique(c(aa_plip, aa_ligplus)))
#aa_plip = c(66 = "hbond"
#, 70 = "hbond"
#, 112 = "hydrophobic"
#, 196 = "hbond"
#, 237 = "hbond"
#, 252 = "hbond"
#, 254 = "hbond"
#, 255 = "hbond"
#, 295 = "hbond"
#, 314 = "hbond"
#, 343 = "hbond")
#aa_ligplus = c(66 = "hbond"
#, 64 = "hydrophobic"
#, 70 = "hydrophobic"
#, 112 = "hydrophobic"
#, 196 = "hbond"
#, 236 = "hydrophobic"
#, 237 = "hbond"
#, 252 = "hydrophobic"
#, 253 = "hydrophobic"
#, 254 = "hbond"
#, 255 = "hbond"
#, 388 = "hydrophobic"
#)