Dear All, I have a protein with two molecules in the asymmetric unit, denoted as chain A and B and I have a 3rd chain with all the water molecules. My question is how can I assign the waters in Wincoot to the 2 different protein chains according to their distance from the protein? I tried the WATER TIDY in CCP4, but it results in several water molecules with different coordinates compared to the water molecules find in Wincoot (and I also have problems with reading the Watertidy output file). The only thing I can do now is to inspect all the waters in Wincoot, measure the distance from the protein chains and change the water chain id to A or B in the pdb file with a text editor one-by-one for each water molecule. Is there a faster and smarter solution?
Thank you in anticipation for your kind help. Best regards, Ida Noemi Simon
