#!/bin/bash

grep " A " 1XCK_E434K.pdb > A.prot.pdb
grep " L " 1XCK_E434K.pdb > L.prot.pdb
grep " M " 1XCK_E434K.pdb > M.prot.pdb

/net/bccs/cbu/linux64/amber10/bin/tleap -f build_noWAT_wATP
/net/bccs/cbu/linux64/amber10/bin/tleap -f build_noWAT