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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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6
config/pnca.R
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@ -7,6 +7,10 @@ drug = "pyrazinamide"
#Substrate binding --> teal and blue
#H-bond --> green
#====================================
#aa_plip = c(49, 51, 57, 71, 96 , 133, 134, 138)
#aa_ligplus = c(8, 13 , 49 , 133, 134 , 138, 137)
#active_aa_pos = sort(unique(c(aa_plip, aa_ligplus)))
metal_aa_pos = c(49, 51, 57, 71)
catalytic_aa_pos = c(8, 96, 138)
substrate_aa_pos = c(13, 68, 103, 137)
@ -33,4 +37,4 @@ cat("\n==================================================="
, "\nSubstrate binding residues:"
, substrate_aa_pos
, "\nH-bonding residues:"
, hbond_aa_pos)
, hbond_aa_pos)