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cite="mid:603ABCE4-BBE1-408A-A171-DCE6A70609FD@cbr.med.harvard.edu"
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the difference is most likely because of H atoms, indeed (deferent
"ideal" values used by phenix.reduce and Monomer Library that is
used in
phenix.refine). In the next version of phenix.refine the geometry of H
atoms will always be regularized (unless free refinement is
requested at
ultra-high resolution), so it will be always consistent with the
Monomer
Library definitions.
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<pre wrap=""><!---->
Why not just the same value to start with?
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Because some programs tend to distort hydrogen's geometry completely
(for example, COOT after doing local RS fit) so you start refinement
with nonsense H positions. And since in riding model X-H distances are
fixed you keep having wrong values. Many users reported this problem.<br>
<br>
Pavel.<br>
<br>
I<br>
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