Hi Maxime,<div>Could you send me (not the list) the three residues from your PDB file with the tricky residue in the middle, including the D atom (roughly) where you want it?<br>Ralf</div><div><br><div class="gmail_quote">
On Thu, Oct 27, 2011 at 2:58 AM, Maxime Cuypers <span dir="ltr"><<a href="mailto:cuypers@ill.fr">cuypers@ill.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear all,<br><br>i have a problem that i block on for quite a while. i need to add a D atom on carbonyl group (enol) as alternate conformation to a main chain protein amide group to refine with phenix.refine. <br>It is not something that the program phenix.reduce can perdeuterate as it is an unusual position. it actually perdeuterates all the rest of the protein successfully.<br>
<br>Does anyone have an idea how to proceed? <br><br>i tried so far to rename the residue and give .cif restraints generated with readyset for the new tautomer. phenix seemed to recognised it� but it failed due to the fact it does not recognise the residue as being a residue to link to the other residues and bounds bounce off. A friend told me a cif_link was the problem. Then i tried to apply cif_modification in a parameter file with the corresponding .cif file as explained briefly on:<br>
<a href="http://www.phenix-online.org/documentation/refinement.htm#anch88" target="_blank">http://www.phenix-online.org/documentation/refinement.htm#anch88</a><br><br>it does not solve the problem. the link between the new tautomer residue and the rest of the residues does not occur in refinement.<br>
<br>Thanks for your help in advance. i am getting deseperate.<br><font color="#888888"><br>Maxime<br><br><br><br>
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