reinitialize fetch 3IG7, async=0 #load 3ig7.pdb, 3IG7 create cdk2, 3IG7 and polymer create EFP, 3IG7 and organic and not resn ACE delete 3IG7 hide everything, all #h_add cdk2 #h_add EFP show_as cartoon, cdk2 show_as sticks, EFP util.cbay EFP python # The module "prepare_ligand4.py" does not like funny names of atoms, so we have to rename them Ligand_prop = [] cmd.iterate("EFP", "Ligand_prop.append((resi, resn, name, elem, ID))") for resi, resn, name, elem, ID in Ligand_prop: print("resi %s, resn %s, name %s, elem %s, ID %s"%(resi, resn, name, elem, ID)) cmd.alter('%s and id %s'%(resn,ID),'name=%s%s%s'%('"',elem,'"')) # To see the change, we rewrite the list. Ligand_prop = [] cmd.iterate("EFP", "Ligand_prop.append((resi, resn, name, elem, ID))") for resi, resn, name, elem, ID in Ligand_prop: print("resi %s, resn %s, name %s, elem %s, ID %s"%(resi, resn, name, elem, ID)) python end select flexible, byres cdk2 within 3.5 of EFP show sticks, flexible util.cbag flexible disable flexible