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Refmac puts Hydrogens on their rding positions then idealises them
only at every cycle.
this type of problems arises for atoms just before alternative
conformations.
Garib
On 8 Aug 2006, at 04:28, Bernhard Rupp wrote:
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Dear All -
I am just curious about following statement in Refmac 5.2.0019
CGMAT cycle number = 2
**** Bond distance outliers ****
Bond distance deviations from the ideal >10.000Sigma will be
monitored
A 132 ALA N . - A 132 ALA H . mod.= 1.154 id.= 0.860 dev=
-0.294 sig.=
0.020
I thought Refmac creates the Hs in riding positions - how can they be
at a bad distance?
The message disappears after the 2nd cycle,
so does not seem to cause any harm.
Thx, br
--------------------------------------------
Bernhard Rupp
Prosecutor, Societas Eruditorum
6487 Half Dome Court
Livermore, CA 94551
001 (925) 209-7429
+43 (676) 571-0536
www.ruppweb.org
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