1. Department
of Chemistry, University of Rochester, Rochester, New York 14627, United States
2. Department
of Biochemistry and Biophysics, University of Rochester, Rochester, New York 14642, United States
3. University of Rochester Center for Integrated Research Computing, Rochester, New York 14627, United States
4. Institute
of Bioorganic Chemistry, Polish Academy of Sciences, 60-704 Poznan, Poland
5. Department
of Chemistry, Northwestern University, Evanston, Illinois 60208, United States