added active site positions to all config.R
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7 changed files with 78 additions and 24 deletions
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@ -7,6 +7,10 @@ drug = "pyrazinamide"
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#Substrate binding --> teal and blue
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#H-bond --> green
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#====================================
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#aa_plip = c(49, 51, 57, 71, 96 , 133, 134, 138)
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#aa_ligplus = c(8, 13 , 49 , 133, 134 , 138, 137)
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#active_aa_pos = sort(unique(c(aa_plip, aa_ligplus)))
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metal_aa_pos = c(49, 51, 57, 71)
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catalytic_aa_pos = c(8, 96, 138)
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substrate_aa_pos = c(13, 68, 103, 137)
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@ -33,4 +37,4 @@ cat("\n==================================================="
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, "\nSubstrate binding residues:"
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, substrate_aa_pos
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, "\nH-bonding residues:"
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, hbond_aa_pos)
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, hbond_aa_pos)
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