Mercurial > repos > marcel > caddsuite_mac10_6

comparison CADDSuite-1.1/data/fragments/PHE.db @ 6:decca54699e3

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:07:03 -0500
parents
children
comparison
equal deleted inserted replaced
5:e30a41af9d2b 6:decca54699e3
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>