<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"><base href="x-msg://879/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Many thanks Mark,<div><br></div><div>Much appreciated</div><div><br></div><div>George</div><div><br><div><div>On Nov 14, 2013, at 12:44 PM, Mark Girvin <<a href="mailto:mark.girvin@einstein.yu.edu">mark.girvin@einstein.yu.edu</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div ocsi="0" fpstyle="1" style="font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="direction: ltr; font-family: Tahoma; font-size: 10pt; ">I don't know why that doesn't work, but:<br><br>select :WAT@O<span class="Apple-converted-space"> </span><br><br>seems to (if you only have the one water in your pdb file), as does:<br><br>select :127.water@O <span class="Apple-converted-space"> </span><br><br>(which would presumably limit the selection to the one water molecule)<br><div><br><div style="font-family: Tahoma; font-size: 13px; "><div style="font-family: Tahoma; font-size: 13px; "><div style="font-family: Tahoma; font-size: 13px; "> - Mark<br></div></div></div></div><div style="font-family: 'Times New Roman'; font-size: 16px; "><hr tabindex="-1"><div id="divRpF647433" style="direction: ltr; "><font face="Tahoma" size="2"><b>From:</b><span class="Apple-converted-space"> </span><a href="mailto:chimera-users-bounces@cgl.ucsf.edu">chimera-users-bounces@cgl.ucsf.edu</a><span class="Apple-converted-space"> </span>[<a href="mailto:chimera-users-bounces@cgl.ucsf.edu">chimera-users-bounces@cgl.ucsf.edu</a>] on behalf of George Tzotzos [<a href="mailto:gtzotzos@me.com">gtzotzos@me.com</a>]<br><b>Sent:</b><span class="Apple-converted-space"> </span>Thursday, November 14, 2013 8:08 AM<br><b>To:</b><span class="Apple-converted-space"> </span>chimera List<br><b>Subject:</b><span class="Apple-converted-space"> </span>[Chimera-users] Residue selection<br></font><br></div><div></div><div><div class="BodyFragment"><font size="2"><span style="font-size: 10pt; "><div class="PlainText">I'm attaching a pdb file of a protein ligand complex with a single conserve water molecule. The pdb file was constructed with Antechamber Leap. The water molecule is numbered as residue 127. When I try to select using: select :127 nothing happens. Selection works with: select :WAT<br><br>The problem is that I need to monitor the distance between :127@O and a particular atom in the binding site of the protein during an MD trajectory.<br><br>My question is if I'm doing something wrong with the residue selection.<br><br>Many thanks in advance for your help<br><br>Regards<br><br>George<br><br></div></span></font></div><div class="BodyFragment"><font size="2"><span style="font-size: 10pt; "><div class="PlainText">_______________________________________________<br>Chimera-users mailing list<br><a href="mailto:Chimera-users@cgl.ucsf.edu">Chimera-users@cgl.ucsf.edu</a><br><a href="http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users" target="_blank">http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users</a></div></span></font></div></div></div></div></div></blockquote></div><br></div></body></html>