Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite/data/fragments/LEU.db @ 3:ff6df146c0d5

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author marcel
date Sun, 26 Jun 2011 13:53:57 -0400
parents bac3c274238f
children
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2:bbc4a2c1d276 3:ff6df146c0d5
1 <node>LEU
2 <node>Names
3 <node>Leucine</node>
4 <node>Leucin</node>
5 <node>Leu</node>
6 <node>L</node>
7 </node>
8 <node>Atoms
9 <node>N<value>N -0.003476313 1.235853 0.02699674</value></node>
10 <node>3H<value>H 0.7720473 1.82942 0.3005252</value></node>
11 <node>CA<value>C -0.6514053 1.883178 -1.129898</value></node>
12 <node>HA<value>H -0.07017973 1.598957 -2.006831</value></node>
13 <node>C<value>C -0.5708863 3.410168 -0.9936234</value></node>
14 <node>O<value>O 0.1419036 3.827524 -0.05211589</value></node>
15 <node>CB<value>C -2.091007 1.359104 -1.274005</value></node>
16 <node>1HB<value>H -2.046227 0.2694775 -1.310338</value></node>
17 <node>2HB<value>H -2.646399 1.642544 -0.3785246</value></node>
18 <node>CG<value>C -2.872831 1.847369 -2.507179</value></node>
19 <node>HG<value>H -3.019899 2.926006 -2.455012</value></node>
20 <node>CD1<value>C -2.162796 1.498542 -3.821336</value></node>
21 <node>1HD1<value>H -2.800384 1.766798 -4.664294</value></node>
22 <node>2HD1<value>H -1.228827 2.051352 -3.913459</value></node>
23 <node>3HD1<value>H -1.954294 0.4288859 -3.861405</value></node>
24 <node>CD2<value>C -4.261661 1.198464 -2.502073</value></node>
25 <node>1HD2<value>H -4.845348 1.564912 -3.347144</value></node>
26 <node>2HD2<value>H -4.171115 0.1141629 -2.575422</value></node>
27 <node>3HD2<value>H -4.785489 1.451318 -1.579679</value></node>
28 <node>OXT<value>O -0.8228753 4.072413 -2.02374</value></node>
29 <node>1H<value>H -0.6580312 1.186075 0.7945588</value></node>
30 <node>2H<value>H 0.3136166 0.3082535 -0.2161924</value></node>
31 </node>
32 <node>Bonds
33 <node>5<value>3H N s</value></node>
34 <node>6<value>CA N s</value></node>
35 <node>10<value>HA CA s</value></node>
36 <node>11<value>C CA s</value></node>
37 <node>14<value>O C d</value></node>
38 <node>15<value>CB CA s</value></node>
39 <node>19<value>1HB CB s</value></node>
40 <node>20<value>2HB CB s</value></node>
41 <node>21<value>CG CB s</value></node>
42 <node>25<value>HG CG s</value></node>
43 <node>26<value>CD1 CG s</value></node>
44 <node>30<value>1HD1 CD1 s</value></node>
45 <node>31<value>2HD1 CD1 s</value></node>
46 <node>32<value>3HD1 CD1 s</value></node>
47 <node>33<value>CD2 CG s</value></node>
48 <node>37<value>1HD2 CD2 s</value></node>
49 <node>38<value>2HD2 CD2 s</value></node>
50 <node>39<value>3HD2 CD2 s</value></node>
51 <node>40<value>OXT C s</value></node>
52 <node>41<value>1H N s</value></node>
53 <node>42<value>2H N s</value></node>
54 </node>
55 <node>Connections
56 <node>N-term<value>N C-term s 1.33 0.5</value></node>
57 <node>C-term<value>C N-term s 1.33 0.5</value></node>
58 </node>
59 <node>Properties
60 <node>AMINO_ACID</node>
61 </node>
62 <node>Variants
63 <node>Default
64 <node>Delete
65 <node>OXT</node>
66 <node>1H</node>
67 <node>2H</node>
68 </node>
69 <node>Rename
70 <node>3H<value>H</value></node>
71 </node>
72 </node>
73 <node>LEU-M
74 <node>Properties
75 <node>C_TERMINAL</node>
76 <node>N_TERMINAL</node>
77 </node>
78 </node>
79 <node>LEU-C
80 <node>Delete
81 <node>1H</node>
82 <node>2H</node>
83 </node>
84 <node>Rename
85 <node>3H<value>H</value></node>
86 </node>
87 <node>Properties
88 <node>C_TERMINAL</node>
89 </node>
90 </node>
91 <node>LEU-N
92 <node>Delete
93 <node>OXT</node>
94 </node>
95 <node>Properties
96 <node>N_TERMINAL</node>
97 </node>
98 </node>
99 </node>
100 </node>