added my_logolas.R

config/pnca.R

@@ -1,2 +1,36 @@
 gene = "pncA"
 drug = "pyrazinamide"
+
+#===================================
+#Iron centre --> purple
+#Catalytic triad --> yellow 
+#Substrate binding --> teal and blue
+#H-bond --> green
+#====================================
+metal_aa_pos = c(49, 51, 57, 71) 
+catalytic_aa_pos = c(8, 96, 138)
+substrate_aa_pos = c(13, 68, 103, 137)
+hbond_aa_pos = c(133, 134, 8, 138)
+
+active_aa_pos = sort(unique(c(metal_aa_pos
+                  , catalytic_aa_pos
+                  , substrate_aa_pos
+                  , hbond_aa_pos)))
+
+cat("\nNo. of active site residues for gene"
+    , gene, ":"
+    , length(active_aa_pos)
+    , "\nThese are:\n"
+    , active_aa_pos)
+
+cat("\n==================================================="
+    , "\nActive site residues for", gene, "comprise of..."
+    , "\n==================================================="
+    , "\nMetal coordination centre residues:"
+    , metal_aa_pos
+    , "\nCatalytic triad residues:"
+    , catalytic_aa_pos
+    , "\nSubstrate binding residues:"
+    , substrate_aa_pos
+    , "\nH-bonding residues:"
+    , hbond_aa_pos)