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</o:shapelayout></xml><![endif]--></head><body bgcolor=white background="cid:image001.jpg@01CB74F5.349460E0" lang=EN-US link=blue vlink=purple><img src="cid:image001.jpg@01CB74F5.349460E0" v:src="cid:image001.jpg@01CB74F5.349460E0" v:shapes="_x0000_Mail" width=0 height=0 class=shape style='display:none;width:0;height:0'><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#7030A0'>I am conducting molecular dynamics simulations on a protein in explicit water. I would like to be able to determine the positions of waters of hydration of the protein at the beginning and then at various points along the MD trajectory. What I need to do is locate the position of a water molecule that is hydrogen bonded to a given amino acid and somehow tabulate the positional data.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#7030A0'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#7030A0'>Is there a way to do this in Chimera?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#7030A0'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#7030A0'>Thanks!<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#7030A0'><o:p> </o:p></span></p><div><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:black'>John M. Beale, Jr., Ph.D.<o:p></o:p></span></b></p><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:black'>Professor of Medicinal Chemistry and Pharmacognosy<o:p></o:p></span></b></p><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:black'>Saint Louis College of Pharmacy<o:p></o:p></span></b></p><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:black'>4588 Parkview Place<o:p></o:p></span></b></p><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:black'>Saint Louis, Missouri 63110<o:p></o:p></span></b></p><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:black'>314-446-8461<o:p></o:p></span></b></p><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:black'>Cell: 314-315-0409<o:p></o:p></span></b></p><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:black'>FAX: 314-446-8460</span></b><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#8064A2'><o:p></o:p></span></b></p><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#7030A0'><a href="mailto:jbeale@stlcop.edu">jbeale@stlcop.edu</a><o:p></o:p></span></b></p></div><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Arial","sans-serif"'><o:p> </o:p></span></p></div></body></html>