Mercurial > repos > marcel > caddsuite_mac10_6
comparison CADDSuite-1.5/data/fragments/PCA.db @ 7:bfab27640f5e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
|---|---|
| date | Tue, 24 Jul 2012 11:13:59 -0400 |
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| children |
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| 6:decca54699e3 | 7:bfab27640f5e |
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| 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> |