<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>In the GUI Phenix refine "Refinement Settings", in the configuration process do not click "Automatically correct N/Q/H errors", then HIS side chain will not flip in the refinement.</div><div><br></div><div>Smith <br><br><br><br><br></div><div style="position: relative; -ms-zoom: 1;"></div><div id="divNeteaseMailCard"></div><div><br></div>At 2015-07-21 17:07:12, "Joel Tyndall" <joel.tyndall@otago.ac.nz> wrote:<br> <blockquote id="isReplyContent" style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;">
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-family: " Times="" New="" Roman="">Hi all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family: " Times="" New="" Roman=""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family: " Times="" New="" Roman="">We are trying to optimise a histidine interaction where NE2 would ideally make a hydrogen bond with an adjacent tyrosine hydroxyl. The starting point contains the hydrogen bond. However
upon refinement the ring flips (chi2 x 180 degrees) to place the CE1 adjacent to the tyrosine hydroxyl.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family: " Times="" New="" Roman=""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family: " Times="" New="" Roman="">Is it possible to stop this as I see no reason why phenix.refine would want to do this<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family: " Times="" New="" Roman=""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family: " Times="" New="" Roman="">Regards<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family: " Times="" New="" Roman=""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family: " Times="" New="" Roman="">Joel<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family: " Times="" New="" Roman=""><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color: black; font-family: " Times="" New="" Roman="" font-size:="" mso-fareast-language:="" EN-NZ="">_________________________________</span><span style="color: black; mso-fareast-language: EN-NZ;"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color: black; font-family: " Times="" New="" Roman="" font-size:="" mso-fareast-language:="" EN-NZ="">Joel Tyndall, PhD<br>
<br>
Associate Professor in Medicinal Chemistry<br>
National School of Pharmacy<br>
University of Otago<br>
PO Box 56 Dunedin 9054<br>
New Zealand </span><span style="color: black; mso-fareast-language: EN-NZ;"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color: black; font-family: " Times="" New="" Roman="" font-size:="" mso-fareast-language:="" EN-NZ="">Skype: jtyndall<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color: black; font-family: " Times="" New="" Roman="" font-size:="" mso-fareast-language:="" EN-NZ=""><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="color: black; font-family: " Times="" New="" Roman="" font-size:="" mso-fareast-language:="" EN-NZ="">Ph: +64 3 479 7293<o:p></o:p></span></p>
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