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Hi Joel,<br>
<br>
as was suggested main.nqh_flips=False should disable this. <br>
<br>
However I'm puzzled about this. NQH flips functionality is designed
to flip these residues such that the clashes are minimized and
plausible H-bonding is achieved. So I wonder why it is not working
in your case?<br>
<br>
Would it be possible to send me input files (off list) so that I can
reproduce this and investigate. Also please indicate HIS in
question.<br>
<br>
Thanks,<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 7/21/15 02:07, Joel Tyndall wrote:<br>
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<p class="MsoNormal"><o:p>�</o:p></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman",serif">Hi all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman",serif"><o:p>�</o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman",serif">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",serif"><o:p>�</o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman",serif">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",serif"><o:p>�</o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman",serif">Regards<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman",serif"><o:p>�</o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman",serif">Joel</span><br>
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