Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.5/data/fragments/ALA.db @ 15:ac342506cd4e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
|---|---|
| date | Tue, 24 Jul 2012 11:08:49 -0400 |
| parents | |
| children |
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| 14:55c32b55c2c2 | 15:ac342506cd4e |
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| 1 <node>ALA | |
| 2 <node>Names | |
| 3 <node>Alanine</node> | |
| 4 <node>Alanin</node> | |
| 5 <node>Ala</node> | |
| 6 <node>A</node> | |
| 7 </node> | |
| 8 <node>Atoms | |
| 9 <node>N<value>N 0.09952427 1.425946 -0.01392276</value></node> | |
| 10 <node>3H<value>H 0.9122966 2.021833 0.09543685</value></node> | |
| 11 <node>CA<value>C -0.6343572 1.904422 -1.199327</value></node> | |
| 12 <node>HA<value>H -0.06613517 1.608824 -2.082189</value></node> | |
| 13 <node>C<value>C -0.7061328 3.434369 -1.195026</value></node> | |
| 14 <node>O<value>O 0.2770563 4.020259 -0.6877273</value></node> | |
| 15 <node>CB<value>C -2.018631 1.250585 -1.273356</value></node> | |
| 16 <node>1HB<value>H -2.525042 1.535779 -2.196084</value></node> | |
| 17 <node>2HB<value>H -1.909473 0.1656088 -1.256012</value></node> | |
| 18 <node>3HB<value>H -2.621985 1.560564 -0.4192078</value></node> | |
| 19 <node>OXT<value>O -1.554726 3.968913 -1.942107</value></node> | |
| 20 <node>1H<value>H -0.4859746 1.514033 0.8043322</value></node> | |
| 21 <node>2H<value>H 0.3756785 0.4622824 -0.137128</value></node> | |
| 22 </node> | |
| 23 <node>Bonds | |
| 24 <node>5<value>3H N s</value></node> | |
| 25 <node>6<value>CA N s</value></node> | |
| 26 <node>10<value>HA CA s</value></node> | |
| 27 <node>11<value>C CA s</value></node> | |
| 28 <node>14<value>O C d</value></node> | |
| 29 <node>15<value>CB CA s</value></node> | |
| 30 <node>19<value>1HB CB s</value></node> | |
| 31 <node>20<value>2HB CB s</value></node> | |
| 32 <node>21<value>3HB CB s</value></node> | |
| 33 <node>22<value>OXT C s</value></node> | |
| 34 <node>23<value>1H N s</value></node> | |
| 35 <node>24<value>2H N s</value></node> | |
| 36 </node> | |
| 37 <node>Connections | |
| 38 <node>N-term<value>N C-term s 1.33 0.5</value></node> | |
| 39 <node>C-term<value>C N-term s 1.33 0.5</value></node> | |
| 40 </node> | |
| 41 <node>Properties | |
| 42 <node>AMINO_ACID</node> | |
| 43 </node> | |
| 44 <node>Variants | |
| 45 <node>Default | |
| 46 <node>Delete | |
| 47 <node>OXT<value></value></node> | |
| 48 <node>1H<value></value></node> | |
| 49 <node>2H<value></value></node> | |
| 50 </node> | |
| 51 <node>Rename | |
| 52 <node>3H<value>H</value></node> | |
| 53 </node> | |
| 54 </node> | |
| 55 <node>ALA-M | |
| 56 <node>Properties | |
| 57 <node>C_TERMINAL</node> | |
| 58 <node>N_TERMINAL</node> | |
| 59 </node> | |
| 60 </node> | |
| 61 <node>ALA-C | |
| 62 <node>Delete | |
| 63 <node>1H<value></value></node> | |
| 64 <node>2H<value></value></node> | |
| 65 </node> | |
| 66 <node>Rename | |
| 67 <node>3H<value>H</value></node> | |
| 68 </node> | |
| 69 <node>Properties | |
| 70 <node>C_TERMINAL</node> | |
| 71 </node> | |
| 72 </node> | |
| 73 <node>ALA-N | |
| 74 <node>Delete | |
| 75 <node>OXT<value></value></node> | |
| 76 </node> | |
| 77 <node>Properties | |
| 78 <node>N_TERMINAL</node> | |
| 79 </node> | |
| 80 </node> | |
| 81 </node> | |
| 82 </node> |