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fixed pdb_atomtypes.xml errors mentioned in https://sourceforge.net/m…

…ailarchive/message.php?msg_id=27206678, including the nigly vdwRadius for GLN.CD

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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1 parent 81ba913 commit 9a072802de58d5ce6f83a5fed6e361ed50c02d83 Jules Kerssemakers committed with Mar 24, 2011
Showing with 8 additions and 8 deletions.
  1. +8 −8 src/main/org/openscience/cdk/config/data/pdb_atomtypes.xml
@@ -137,14 +137,14 @@
<atomType id="GLN.2HG" ><atom elementType="H"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.2</scalar></atomType>
<atomType id="GLN.3HG" ><atom elementType="H"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.2</scalar></atomType>
<atomType id="GLN.1HE2"><atom elementType="H"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.2</scalar></atomType>
- <atomType id="GLN.2HE2"><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.2</scalar></atomType>
+ <atomType id="GLN.2HE2"><atom elementType="H"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.2</scalar></atomType>
<atomType id="GLN.C" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.7</scalar></atomType>
<atomType id="GLN.CA" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
<atomType id="GLN.CB" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
<atomType id="GLN.CG" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
- <atomType id="GLN.CD" ><atom elementType="N"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.7</scalar></atomType>
- <atomType id="GLN.N" ><atom elementType="O"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.7</scalar></atomType>
- <atomType id="GLN.NE2" ><atom elementType="O"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.7</scalar></atomType>
+ <atomType id="GLN.CD" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
+ <atomType id="GLN.N" ><atom elementType="N"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.7</scalar></atomType>
+ <atomType id="GLN.NE2" ><atom elementType="N"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.7</scalar></atomType>
<atomType id="GLN.O" ><atom elementType="O"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.4</scalar></atomType>
<atomType id="GLN.OE1" ><atom elementType="O"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.4</scalar></atomType>
<atomType id="GLN.OXT" ><atom elementType="O"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.4</scalar></atomType>
@@ -362,7 +362,7 @@
<atomType id="TRP.HE3" ><atom elementType="H"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.2</scalar></atomType>
<atomType id="TRP.HZ2" ><atom elementType="H"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.2</scalar></atomType>
<atomType id="TRP.HZ3" ><atom elementType="H"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.2</scalar></atomType>
- <atomType id="TRP.HH2" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.2</scalar></atomType>
+ <atomType id="TRP.HH2" ><atom elementType="H"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.2</scalar></atomType>
<atomType id="TRP.C" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.7</scalar></atomType>
<atomType id="TRP.CA" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
<atomType id="TRP.CB" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
@@ -371,10 +371,10 @@
<atomType id="TRP.CD2" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
<atomType id="TRP.CE2" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
<atomType id="TRP.CE3" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
- <atomType id="TRP.CZ2" ><atom elementType="N"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
- <atomType id="TRP.CZ3" ><atom elementType="O"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
+ <atomType id="TRP.CZ2" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
+ <atomType id="TRP.CZ3" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
<atomType id="TRP.CH2" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.9</scalar></atomType>
- <atomType id="TRP.N" ><atom elementType="C"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.7</scalar></atomType>
+ <atomType id="TRP.N" ><atom elementType="N"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.7</scalar></atomType>
<atomType id="TRP.NE1" ><atom elementType="N"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.7</scalar></atomType>
<atomType id="TRP.O" ><atom elementType="O"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.4</scalar></atomType>
<atomType id="TRP.OXT" ><atom elementType="O"/><scalar dataType="xsd:double" dictRef="emboss:vdwrad">1.4</scalar></atomType>

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