Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite-1.0.1/data/fragments/PCA.db @ 9:2cff9609f2c7

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Uploaded
author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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9
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1 <node>PCA
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2 <node>Names
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3 <node>Pyroglutamate</node>
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4 <node>Pyroglutamat</node>
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5 <node>PCA</node>
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6 </node>
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7 <node>Atoms
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8 <node>N<value>N 0.633233 -0.738520 0.753950</value></node>
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9 <node>H<value>H 0.354342 -1.687937 0.623119</value></node>
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10 <node>CA<value>C -0.480480 0.254947 0.696080</value></node>
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11 <node>C<value>C -1.757691 -0.270758 -0.060790</value></node>
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12 <node>O<value>O -1.739275 -1.432777 -0.530185</value></node>
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13 <node>CB<value>C 0.102054 1.514384 0.035819</value></node>
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14 <node>CG<value>C 1.511340 1.164025 -0.440294</value></node>
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15 <node>CD<value>C 1.725147 -0.277577 -0.025832</value></node>
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16 <node>OE<value>O 2.716615 -0.966582 -0.238284</value></node>
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17 <node>HA<value>H -0.765277 0.458788 1.753344</value></node>
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18 <node>1HB<value>H -0.540287 1.847529 -0.801287</value></node>
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19 <node>2HB<value>H 0.122684 2.361261 0.746090</value></node>
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20 <node>1HG<value>H 1.616550 1.265144 -1.535904</value></node>
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21 <node>2HG<value>H 2.282434 1.821242 0.000860</value></node>
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22 <node>OXT<value>O -2.740502 0.498543 -0.143251</value></node>
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23 </node>
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24 <node>Bonds
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25 <node>4<value>H N s</value></node>
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26 <node>5<value>C CA s</value></node>
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27 <node>8<value>O C d</value></node>
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28 <node>11<value>CB CA s</value></node>
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29 <node>13<value>CG CB s</value></node>
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30 <node>17<value>CD CG s</value></node>
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31 <node>19<value>CD N s</value></node>
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32 <node>20<value>OE CD d</value></node>
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33 <node>21<value>HA CA s</value></node>
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34 <node>22<value>1HB CB s</value></node>
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35 <node>23<value>2HB CB s</value></node>
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36 <node>24<value>1HG CG s</value></node>
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37 <node>25<value>2HG CG s</value></node>
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38 <node>26<value>OXT C s</value></node>
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39 <node>27<value>N CA s</value></node>
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40 </node>
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41 <node>Connections
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42 <node>C-term<value>C N-term s 1.33 0.5</value></node>
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43 </node>
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44 <node>Properties
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45 </node>
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46 <node>Variants
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47 <node>Default
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48 </node>
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49 <node>PCA-N
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50 <node>Delete
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51 <node>OXT</node>
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52 </node>
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53 <node>Properties
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54 <node>N_TERMINAL</node>
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55 </node>
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56 </node>
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57 </node>
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58 </node>