Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0.1/data/fragments/THR.db @ 9:2cff9609f2c7

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author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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8:9ab6da6cd36c 9:2cff9609f2c7
1 <node>THR
2 <node>Names
3 <node>Threonine</node>
4 <node>Threonin</node>
5 <node>Thr</node>
6 <node>T</node>
7 </node>
8 <node>Atoms
9 <node>N<value>N 0.07944571 1.265783 -0.06982248</value></node>
10 <node>3H<value>H 0.9103429 1.833856 0.0462634</value></node>
11 <node>CA<value>C -0.730729 1.899472 -1.127707</value></node>
12 <node>HA<value>H -0.2399387 1.69489 -2.079941</value></node>
13 <node>C<value>C -0.7224239 3.419906 -0.9435946</value></node>
14 <node>O<value>O 0.3746189 3.909003 -0.5883108</value></node>
15 <node>CB<value>C -2.153607 1.314487 -1.182294</value></node>
16 <node>HB<value>H -2.679771 1.729994 -2.044027</value></node>
17 <node>OG1<value>O -2.862524 1.651035 -0.00717756</value></node>
18 <node>HG1<value>H -3.698466 1.178201 0.002366092</value></node>
19 <node>CG2<value>C -2.126356 -0.2100642 -1.334626</value></node>
20 <node>1HG2<value>H -3.140605 -0.5875605 -1.466431</value></node>
21 <node>2HG2<value>H -1.532317 -0.4833375 -2.207111</value></node>
22 <node>3HG2<value>H -1.690858 -0.6725402 -0.448057</value></node>
23 <node>1H<value>H -0.4419178 1.260401 0.7952214</value></node>
24 <node>2H<value>H 0.324596 0.3214647 -0.3308986</value></node>
25 <node>OXT<value>O -1.661421 4.065769 -1.458723</value></node>
26 </node>
27 <node>Bonds
28 <node>5<value>3H N s</value></node>
29 <node>6<value>CA N s</value></node>
30 <node>10<value>HA CA s</value></node>
31 <node>11<value>C CA s</value></node>
32 <node>14<value>O C d</value></node>
33 <node>15<value>CB CA s</value></node>
34 <node>19<value>HB CB s</value></node>
35 <node>20<value>OG1 CB s</value></node>
36 <node>22<value>HG1 OG1 s</value></node>
37 <node>23<value>CG2 CB s</value></node>
38 <node>27<value>1HG2 CG2 s</value></node>
39 <node>28<value>2HG2 CG2 s</value></node>
40 <node>29<value>3HG2 CG2 s</value></node>
41 <node>30<value>1H N s</value></node>
42 <node>31<value>2H N s</value></node>
43 <node>32<value>OXT C s</value></node>
44 </node>
45 <node>Connections
46 <node>N-term<value>N C-term s 1.33 0.5</value></node>
47 <node>C-term<value>C N-term s 1.33 0.5</value></node>
48 </node>
49 <node>Properties
50 <node>AMINO_ACID</node>
51 </node>
52 <node>Variants
53 <node>Default
54 <node>Delete
55 <node>OXT</node>
56 <node>1H</node>
57 <node>2H</node>
58 </node>
59 <node>Rename
60 <node>3H<value>H</value></node>
61 </node>
62 </node>
63 <node>THR-M
64 <node>Properties
65 <node>C_TERMINAL</node>
66 <node>N_TERMINAL</node>
67 </node>
68 </node>
69 <node>THR-C
70 <node>Delete
71 <node>1H</node>
72 <node>2H</node>
73 </node>
74 <node>Rename
75 <node>3H<value>H</value></node>
76 </node>
77 <node>Properties
78 <node>C_TERMINAL</node>
79 </node>
80 </node>
81 <node>THR-N
82 <node>Delete
83 <node>OXT</node>
84 </node>
85 <node>Properties
86 <node>N_TERMINAL</node>
87 </node>
88 </node>
89 </node>
90 </node>