Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.0/data/fragments/PHE.db @ 14:55c32b55c2c2
Uploaded Version 1.1
author | marcel |
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date | Thu, 12 Jan 2012 11:00:43 -0500 |
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13:cce3667779c2 | 14:55c32b55c2c2 |
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1 <node>PHE | |
2 <node>Names | |
3 <node>Phenylalanine</node> | |
4 <node>Phenylalanin</node> | |
5 <node>Phe</node> | |
6 <node>F</node> | |
7 </node> | |
8 <node>Atoms | |
9 <node>N<value>N 0.1341407 1.351202 -0.07911759</value></node> | |
10 <node>3H<value>H 0.803193 2.035005 0.2534044</value></node> | |
11 <node>CA<value>C -0.7211604 2.001838 -1.087341</value></node> | |
12 <node>HA<value>H -0.07892336 2.270821 -1.926756</value></node> | |
13 <node>C<value>C -1.300131 3.307535 -0.5325462</value></node> | |
14 <node>O<value>O -0.4477309 4.171679 -0.229457</value></node> | |
15 <node>CB<value>C -1.791856 1.027805 -1.599674</value></node> | |
16 <node>1HB<value>H -1.28636 0.160502 -2.026756</value></node> | |
17 <node>2HB<value>H -2.380364 0.6727667 -0.7525354</value></node> | |
18 <node>CG<value>C -2.70873 1.607533 -2.661208</value></node> | |
19 <node>CD1<value>C -4.074711 1.815559 -2.387768</value></node> | |
20 <node>HD1<value>H -4.496757 1.527902 -1.435336</value></node> | |
21 <node>CD2<value>C -2.185439 1.971959 -3.916095</value></node> | |
22 <node>HD2<value>H -1.142983 1.801105 -4.144545</value></node> | |
23 <node>CE1<value>C -4.90709 2.399215 -3.358655</value></node> | |
24 <node>HE1<value>H -5.955226 2.557371 -3.147432</value></node> | |
25 <node>CE2<value>C -3.019025 2.554821 -4.88633</value></node> | |
26 <node>HE2<value>H -2.61471 2.832835 -5.84938</value></node> | |
27 <node>CZ<value>C -4.379117 2.771946 -4.606688</value></node> | |
28 <node>HZ<value>H -5.020426 3.217529 -5.354036</value></node> | |
29 <node>1H<value>H -0.4341985 1.034029 0.6931909</value></node> | |
30 <node>2H<value>H 0.6169096 0.5661594 -0.4922875</value></node> | |
31 <node>OXT<value>O -2.460581 3.26509 -0.06804343</value></node> | |
32 </node> | |
33 <node>Bonds | |
34 <node>5<value>3H N s</value></node> | |
35 <node>6<value>CA N s</value></node> | |
36 <node>10<value>HA CA s</value></node> | |
37 <node>11<value>C CA s</value></node> | |
38 <node>14<value>O C d</value></node> | |
39 <node>15<value>CB CA s</value></node> | |
40 <node>19<value>1HB CB s</value></node> | |
41 <node>20<value>2HB CB s</value></node> | |
42 <node>21<value>CG CB s</value></node> | |
43 <node>24<value>CD1 CG a</value></node> | |
44 <node>27<value>HD1 CD1 s</value></node> | |
45 <node>28<value>CD2 CG a</value></node> | |
46 <node>31<value>HD2 CD2 s</value></node> | |
47 <node>32<value>CE1 CD1 a</value></node> | |
48 <node>35<value>HE1 CE1 s</value></node> | |
49 <node>36<value>CE2 CD2 a</value></node> | |
50 <node>39<value>HE2 CE2 s</value></node> | |
51 <node>40<value>CZ CE1 a</value></node> | |
52 <node>41<value>CZ CE2 a</value></node> | |
53 <node>43<value>HZ CZ s</value></node> | |
54 <node>44<value>1H N s</value></node> | |
55 <node>45<value>2H N s</value></node> | |
56 <node>46<value>OXT C s</value></node> | |
57 </node> | |
58 <node>Connections | |
59 <node>N-term<value>N C-term s 1.33 0.5</value></node> | |
60 <node>C-term<value>C N-term s 1.33 0.5</value></node> | |
61 </node> | |
62 <node>Properties | |
63 <node>AMINO_ACID</node> | |
64 </node> | |
65 <node>Variants | |
66 <node>Default | |
67 <node>Delete | |
68 <node>OXT</node> | |
69 <node>1H</node> | |
70 <node>2H</node> | |
71 </node> | |
72 <node>Rename | |
73 <node>3H<value>H</value></node> | |
74 </node> | |
75 </node> | |
76 <node>PHE-M | |
77 <node>Properties | |
78 <node>C_TERMINAL</node> | |
79 <node>N_TERMINAL</node> | |
80 </node> | |
81 </node> | |
82 <node>PHE-C | |
83 <node>Delete | |
84 <node>1H</node> | |
85 <node>2H</node> | |
86 </node> | |
87 <node>Rename | |
88 <node>3H<value>H</value></node> | |
89 </node> | |
90 <node>Properties | |
91 <node>C_TERMINAL</node> | |
92 </node> | |
93 </node> | |
94 <node>PHE-N | |
95 <node>Delete | |
96 <node>OXT</node> | |
97 </node> | |
98 <node>Properties | |
99 <node>N_TERMINAL</node> | |
100 </node> | |
101 </node> | |
102 </node> | |
103 </node> |