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OUCH ! Very serious bug in XPLO2D ! Check your dictionaries !

Gerard 'CD' Kleywegt GERARD at XRAY.BMC.UU.SE
Wed Jan 6 12:04:14 EST 1999

   Serious bug in X-PLO2D --- For users of XPLO2D and HIC-Up

I have found a ***VERY*** nasty bug in the AUTO-dictionary generation
option of the program XPLO2D.  Dihedral restraint targets used to be
rounded to the nearest multiple of 10 degrees.  This will have lead
to "silly" restraints targets for bonds that should be flat of 10 or
170 degrees.  (In the corrected version of the program they will now
be rounded to the nearest multiple of 30 degrees instead.)

  If you have generated dictionaries with XPLO2D (either by running
the program yourself, or through the server at the HIC-Up site), and
there are DIHEdral target values of +/-10 or +/-170 degrees, please
re-do them with the new XPLO2D version (or change DIHEdral targets of
"10" to "0" and "170" to "180" in your dictionaries).  Also, please
check any dictionaries retrieved from the HIC-Up site (these will
be corrected soon).

NOTE: all X-PLOR/CNS parameter files and O Refi dictionaries will be
      affected by this bug !!!  (TNT dictionaries should be okay,
      as far as I can see.)

I hate to think of all the "flat" bonds with 10 and 170 degree
torsions that are going to end up in the PDB "thanks" to my bug ...

--Gerard Kleywegt

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