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comparison CADDSuite/data/fragments/PCA.db @ 0:bac3c274238f

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Migrated tool version 0.93 from old tool shed archive to new tool shed repository
author marcel
date Tue, 07 Jun 2011 16:43:30 -0400
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-1:000000000000 0:bac3c274238f
1 <node>PCA
2 <node>Names
3 <node>Pyroglutamate</node>
4 <node>Pyroglutamat</node>
5 <node>PCA</node>
6 </node>
7 <node>Atoms
8 <node>N<value>N 0.633233 -0.738520 0.753950</value></node>
9 <node>H<value>H 0.354342 -1.687937 0.623119</value></node>
10 <node>CA<value>C -0.480480 0.254947 0.696080</value></node>
11 <node>C<value>C -1.757691 -0.270758 -0.060790</value></node>
12 <node>O<value>O -1.739275 -1.432777 -0.530185</value></node>
13 <node>CB<value>C 0.102054 1.514384 0.035819</value></node>
14 <node>CG<value>C 1.511340 1.164025 -0.440294</value></node>
15 <node>CD<value>C 1.725147 -0.277577 -0.025832</value></node>
16 <node>OE<value>O 2.716615 -0.966582 -0.238284</value></node>
17 <node>HA<value>H -0.765277 0.458788 1.753344</value></node>
18 <node>1HB<value>H -0.540287 1.847529 -0.801287</value></node>
19 <node>2HB<value>H 0.122684 2.361261 0.746090</value></node>
20 <node>1HG<value>H 1.616550 1.265144 -1.535904</value></node>
21 <node>2HG<value>H 2.282434 1.821242 0.000860</value></node>
22 <node>OXT<value>O -2.740502 0.498543 -0.143251</value></node>
23 </node>
24 <node>Bonds
25 <node>4<value>H N s</value></node>
26 <node>5<value>C CA s</value></node>
27 <node>8<value>O C d</value></node>
28 <node>11<value>CB CA s</value></node>
29 <node>13<value>CG CB s</value></node>
30 <node>17<value>CD CG s</value></node>
31 <node>19<value>CD N s</value></node>
32 <node>20<value>OE CD d</value></node>
33 <node>21<value>HA CA s</value></node>
34 <node>22<value>1HB CB s</value></node>
35 <node>23<value>2HB CB s</value></node>
36 <node>24<value>1HG CG s</value></node>
37 <node>25<value>2HG CG s</value></node>
38 <node>26<value>OXT C s</value></node>
39 <node>27<value>N CA s</value></node>
40 </node>
41 <node>Connections
42 <node>C-term<value>C N-term s 1.33 0.5</value></node>
43 </node>
44 <node>Properties
45 </node>
46 <node>Variants
47 <node>Default
48 </node>
49 <node>PCA-N
50 <node>Delete
51 <node>OXT</node>
52 </node>
53 <node>Properties
54 <node>N_TERMINAL</node>
55 </node>
56 </node>
57 </node>
58 </node>