<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_1_1420742169275_776627">hi,</div><div id="yui_3_16_0_1_1420742169275_776709" dir="ltr">of course, i should have included the version</div><div id="yui_3_16_0_1_1420742169275_776710" dir="ltr">phenix.version_1.9-1692<br></div><div id="yui_3_16_0_1_1420742169275_776715" dir="ltr"><br></div><div id="yui_3_16_0_1_1420742169275_776786" dir="ltr">the pdb has done more digging and included this comment<br></div><div id="yui_3_16_0_1_1420742169275_776646"><br></div><div id="yui_3_16_0_1_1420742169275_776782">"Aside from the asym_id, there is another way we use for the mapping, <br style="" class="">_<a id="yui_3_16_0_1_1420742169275_776645" style="" class="" href="http://atom_site_anisotrop.id/" target="_blank">atom_site_anisotrop.id</a> should map(for ANSIO) to _<a style="" class="" href="http://atom_site.id/" target="_blank">atom_site.id</a>(for ATOM).<br style="" class=""><br style="" class="">This is one-by-one match for each atom. If you look at the file, you see that in the ATOM section, you have<br style="" class=""> ATOM 99999 N3 . U . 367 ? -23.56200 29.36600 106.68800 1.000 135.52000 N ? UC ? 11964 1<br style="" class=""> ATOM 100000 C4 . U . 367 ? -23.35700 30.62600 106.16100 1.000 133.22000 C ? UC ? 11964 1<br style="" class=""><br style="" class="">But in the ANISO section, you have<br style="" class=""> 99999 N3 . U . 367 ? 2.04230 1.43260 1.67410 -0.19220 -0.28280 -0.16500<br style="" class=""> A0000 C4 . U . 367 ? 2.00150 1.41600 1.64420 -0.1
8730 -0.28010 -0.16450</div><div id="yui_3_16_0_1_1420742169275_776779" style="" class=""><br></div><div id="yui_3_16_0_1_1420742169275_776783" style="" class="">i.e. the atom No. after 99999 is inconsistent between the two sections. The ANISO should use 100000.<br></div><div id="yui_3_16_0_1_1420742169275_776785" style="" class="">"</div><div id="yui_3_16_0_1_1420742169275_776787" style="" class=""><br></div><div id="yui_3_16_0_1_1420742169275_776788" dir="ltr" style="" class="">thanks</div><div id="yui_3_16_0_1_1420742169275_776807" dir="ltr" style="" class="">jpd<br style="" class=""></div></div></body></html>