Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0.1/data/fragments/Names.CHARMM.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>CHARMM<value>PDB</value>
2 <node>*:H1<value>*:1H</value></node>
3 <node>*:H2<value>*:2H</value></node>
4 <node>*:H3<value>*:3H</value></node>
5 <node>*:N<value>*:N</value></node>
6 <node>*:C<value>*:C</value></node>
7 <node>*:CA<value>*:CA</value></node>
8 <node>*:O<value>*:O</value></node>
9 <node>*:H<value>*:H</value></node>
10 <node>*:OT1<value>*:O</value></node>
11 <node>*:OT2<value>*:OXT</value></node>
12 <node>*:OCT1<value>*:O</value></node>
13 <node>*:OCT2<value>*:OXT</value></node>
14 <node>*:HT1<value>*:1H</value></node>
15 <node>*:HT2<value>*:2H</value></node>
16 <node>*:HT3<value>*:3H</value></node>
17 <node>ALA:HB1<value>ALA:1HB</value></node>
18 <node>ALA:HB2<value>ALA:2HB</value></node>
19 <node>ALA:HB3<value>ALA:3HB</value></node>
20 <node>ARG:HB2<value>ARG:1HB</value></node>
21 <node>ARG:HB3<value>ARG:2HB</value></node>
22 <node>ARG:HG2<value>ARG:1HG</value></node>
23 <node>ARG:HG3<value>ARG:2HG</value></node>
24 <node>ARG:HD2<value>ARG:1HD</value></node>
25 <node>ARG:HD3<value>ARG:2HD</value></node>
26 <node>ARG:HH1<value>ARG:1HH1</value></node>
27 <node>ARG:HH2<value>ARG:1HH2</value></node>
28 <node>ARG:HH11<value>ARG:1HH1</value></node>
29 <node>ARG:HH12<value>ARG:2HH1</value></node>
30 <node>ARG:HH21<value>ARG:1HH2</value></node>
31 <node>ARG:HH22<value>ARG:2HH2</value></node>
32 <node>ASN:HB2<value>ASN:1HB</value></node>
33 <node>ASN:HB3<value>ASN:2HB</value></node>
34 <node>ASN:HD1<value>ASN:1HD1</value></node>
35 <node>ASN:HD2<value>ASN:1HD2</value></node>
36 <node>ASN:HD21<value>ASN:1HD2</value></node>
37 <node>ASN:HD22<value>ASN:2HD2</value></node>
38 <node>ASP:HB2<value>ASP:1HB</value></node>
39 <node>ASP:HB3<value>ASP:2HB</value></node>
40 <node>CYS:HB2<value>CYS:1HB</value></node>
41 <node>CYS:HB3<value>CYS:2HB</value></node>
42 <node>GLU:HB2<value>GLU:1HB</value></node>
43 <node>GLU:HB3<value>GLU:2HB</value></node>
44 <node>GLU:HG2<value>GLU:1HG</value></node>
45 <node>GLU:HG3<value>GLU:2HG</value></node>
46 <node>GLN:HB2<value>GLN:1HB</value></node>
47 <node>GLN:HB3<value>GLN:2HB</value></node>
48 <node>GLN:HG2<value>GLN:1HG</value></node>
49 <node>GLN:HG3<value>GLN:2HG</value></node>
50 <node>GLN:HE21<value>GLN:1HE2</value></node>
51 <node>GLN:HE22<value>GLN:2HE2</value></node>
52 <node>GLN:HE1<value>GLN:1HE1</value></node>
53 <node>GLN:HE2<value>GLN:1HE2</value></node>
54 <node>GLY:HA2<value>GLY:1HA</value></node>
55 <node>GLY:HA3<value>GLY:2HA</value></node>
56 <node>HIS:HB2<value>HIS:1HB</value></node>
57 <node>HIS:HB3<value>HIS:2HB</value></node>
58 <node>HIE:*<value>HIS:*</value></node>
59 <node>HID:*<value>HIS:*</value></node>
60 <node>HIP:*<value>HIS:*</value></node>
61 <node>ILE:HG21<value>ILE:1HG2</value></node>
62 <node>ILE:HG22<value>ILE:2HG2</value></node>
63 <node>ILE:HG23<value>ILE:3HG2</value></node>
64 <node>ILE:HG12<value>ILE:1HG1</value></node>
65 <node>ILE:HG13<value>ILE:2HG1</value></node>
66 <node>ILE:HD11<value>ILE:1HD1</value></node>
67 <node>ILE:HD12<value>ILE:2HD1</value></node>
68 <node>ILE:HD13<value>ILE:3HD1</value></node>
69 <node>ILE:CD<value>ILE:CD1</value></node>
70 <node>LEU:HB2<value>LEU:1HB</value></node>
71 <node>LEU:HB3<value>LEU:2HB</value></node>
72 <node>LEU:HD11<value>LEU:1HD1</value></node>
73 <node>LEU:HD12<value>LEU:2HD1</value></node>
74 <node>LEU:HD13<value>LEU:3HD1</value></node>
75 <node>LEU:HD21<value>LEU:1HD2</value></node>
76 <node>LEU:HD22<value>LEU:2HD2</value></node>
77 <node>LEU:HD23<value>LEU:3HD2</value></node>
78 <node>LYS:HB2<value>LYS:1HB</value></node>
79 <node>LYS:HB3<value>LYS:2HB</value></node>
80 <node>LYS:HG2<value>LYS:1HG</value></node>
81 <node>LYS:HG3<value>LYS:2HG</value></node>
82 <node>LYS:HD2<value>LYS:1HD</value></node>
83 <node>LYS:HD3<value>LYS:2HD</value></node>
84 <node>LYS:HE2<value>LYS:1HE</value></node>
85 <node>LYS:HE3<value>LYS:2HE</value></node>
86 <node>LYS:HZ1<value>LYS:1HZ</value></node>
87 <node>LYS:HZ2<value>LYS:2HZ</value></node>
88 <node>LYS:HZ3<value>LYS:3HZ</value></node>
89 <node>MET:HB2<value>MET:1HB</value></node>
90 <node>MET:HB3<value>MET:2HB</value></node>
91 <node>MET:HG2<value>MET:1HG</value></node>
92 <node>MET:HG3<value>MET:2HG</value></node>
93 <node>MET:HE1<value>MET:1HE</value></node>
94 <node>MET:HE2<value>MET:2HE</value></node>
95 <node>MET:HE3<value>MET:3HE</value></node>
96 <node>PHE:HB2<value>PHE:1HB</value></node>
97 <node>PHE:HB3<value>PHE:2HB</value></node>
98 <node>PRO:HD2<value>PRO:1HD</value></node>
99 <node>PRO:HD3<value>PRO:2HD</value></node>
100 <node>PRO:HG2<value>PRO:1HG</value></node>
101 <node>PRO:HG3<value>PRO:2HG</value></node>
102 <node>PRO:HB2<value>PRO:1HB</value></node>
103 <node>PRO:HB3<value>PRO:2HB</value></node>
104 <node>SER:HB2<value>SER:1HB</value></node>
105 <node>SER:HB3<value>SER:2HB</value></node>
106 <node>THR:HG21<value>THR:1HG2</value></node>
107 <node>THR:HG22<value>THR:2HG2</value></node>
108 <node>THR:HG23<value>THR:3HG2</value></node>
109 <node>TRP:HB2<value>TRP:1HB</value></node>
110 <node>TRP:HB3<value>TRP:2HB</value></node>
111 <node>TYR:HB2<value>TYR:1HB</value></node>
112 <node>TYR:HB3<value>TYR:2HB</value></node>
113 <node>VAL:HG11<value>VAL:1HG1</value></node>
114 <node>VAL:HG12<value>VAL:2HG1</value></node>
115 <node>VAL:HG13<value>VAL:3HG1</value></node>
116 <node>VAL:HG21<value>VAL:1HG2</value></node>
117 <node>VAL:HG22<value>VAL:2HG2</value></node>
118 <node>VAL:HG23<value>VAL:3HG2</value></node>
119 <node>ACE:HH31<value>ACE:1HH3</value></node>
120 <node>ACE:HH32<value>ACE:2HH3</value></node>
121 <node>ACE:HH33<value>ACE:3HH3</value></node>
122 <node>NME:HH31<value>NME:1HH3</value></node>
123 <node>NME:HH32<value>NME:2HH3</value></node>
124 <node>NME:HH33<value>NME:3HH3</value></node>
125 <node>ALA:CA<value>ALA:CA</value></node>
126 <node>ALA:HA<value>ALA:HA</value></node>
127 <node>ALA:CB<value>ALA:CB</value></node>
128 <node>ARG:CA<value>ARG:CA</value></node>
129 <node>ARG:HA<value>ARG:HA</value></node>
130 <node>ARG:CB<value>ARG:CB</value></node>
131 <node>ARG:CG<value>ARG:CG</value></node>
132 <node>ARG:CD<value>ARG:CD</value></node>
133 <node>ARG:NE<value>ARG:NE</value></node>
134 <node>ARG:HE<value>ARG:HE</value></node>
135 <node>ARG:CZ<value>ARG:CZ</value></node>
136 <node>ARG:NH1<value>ARG:NH1</value></node>
137 <node>ARG:NH2<value>ARG:NH2</value></node>
138 <node>ASN:CA<value>ASN:CA</value></node>
139 <node>ASN:HA<value>ASN:HA</value></node>
140 <node>ASN:CB<value>ASN:CB</value></node>
141 <node>ASN:CG<value>ASN:CG</value></node>
142 <node>ASN:OD1<value>ASN:OD1</value></node>
143 <node>ASN:ND2<value>ASN:ND2</value></node>
144 <node>ASP:CA<value>ASP:CA</value></node>
145 <node>ASP:HA<value>ASP:HA</value></node>
146 <node>ASP:CB<value>ASP:CB</value></node>
147 <node>ASP:CG<value>ASP:CG</value></node>
148 <node>ASP:OD1<value>ASP:OD1</value></node>
149 <node>ASP:OD2<value>ASP:OD2</value></node>
150 <node>CYS:CA<value>CYS:CA</value></node>
151 <node>CYS:HA<value>CYS:HA</value></node>
152 <node>CYS:CB<value>CYS:CB</value></node>
153 <node>CYS:SG<value>CYS:SG</value></node>
154 <node>CYS:HG<value>CYS:HG</value></node>
155 <node>GLU:CA<value>GLU:CA</value></node>
156 <node>GLU:HA<value>GLU:HA</value></node>
157 <node>GLU:CB<value>GLU:CB</value></node>
158 <node>GLU:CG<value>GLU:CG</value></node>
159 <node>GLU:CD<value>GLU:CD</value></node>
160 <node>GLU:OE1<value>GLU:OE1</value></node>
161 <node>GLU:OE2<value>GLU:OE2</value></node>
162 <node>GLN:CA<value>GLN:CA</value></node>
163 <node>GLN:HA<value>GLN:HA</value></node>
164 <node>GLN:CB<value>GLN:CB</value></node>
165 <node>GLN:CG<value>GLN:CG</value></node>
166 <node>GLN:CD<value>GLN:CD</value></node>
167 <node>GLN:OE1<value>GLN:OE1</value></node>
168 <node>GLN:NE2<value>GLN:NE2</value></node>
169 <node>GLY:CA<value>GLY:CA</value></node>
170 <node>HIS:CA<value>HIS:CA</value></node>
171 <node>HIS:HA<value>HIS:HA</value></node>
172 <node>HIS:CB<value>HIS:CB</value></node>
173 <node>HIS:CG<value>HIS:CG</value></node>
174 <node>HIS:ND1<value>HIS:ND1</value></node>
175 <node>HIS:HD1<value>HIS:HD1</value></node>
176 <node>HIS:CE1<value>HIS:CE1</value></node>
177 <node>HIS:HE1<value>HIS:HE1</value></node>
178 <node>HIS:NE2<value>HIS:NE2</value></node>
179 <node>HIS:HE2<value>HIS:HE2</value></node>
180 <node>HIS:CD2<value>HIS:CD2</value></node>
181 <node>HIS:HD2<value>HIS:HD2</value></node>
182 <node>ILE:CA<value>ILE:CA</value></node>
183 <node>ILE:HA<value>ILE:HA</value></node>
184 <node>ILE:CB<value>ILE:CB</value></node>
185 <node>ILE:HB<value>ILE:HB</value></node>
186 <node>ILE:CG2<value>ILE:CG2</value></node>
187 <node>ILE:CG1<value>ILE:CG1</value></node>
188 <node>ILE:CD1<value>ILE:CD1</value></node>
189 <node>LEU:CA<value>LEU:CA</value></node>
190 <node>LEU:HA<value>LEU:HA</value></node>
191 <node>LEU:CB<value>LEU:CB</value></node>
192 <node>LEU:CG<value>LEU:CG</value></node>
193 <node>LEU:HG<value>LEU:HG</value></node>
194 <node>LEU:CD1<value>LEU:CD1</value></node>
195 <node>LEU:CD2<value>LEU:CD2</value></node>
196 <node>LYS:CA<value>LYS:CA</value></node>
197 <node>LYS:HA<value>LYS:HA</value></node>
198 <node>LYS:CB<value>LYS:CB</value></node>
199 <node>LYS:CG<value>LYS:CG</value></node>
200 <node>LYS:CD<value>LYS:CD</value></node>
201 <node>LYS:CE<value>LYS:CE</value></node>
202 <node>LYS:NZ<value>LYS:NZ</value></node>
203 <node>MET:CA<value>MET:CA</value></node>
204 <node>MET:HA<value>MET:HA</value></node>
205 <node>MET:CB<value>MET:CB</value></node>
206 <node>MET:CG<value>MET:CG</value></node>
207 <node>MET:SD<value>MET:SD</value></node>
208 <node>MET:CE<value>MET:CE</value></node>
209 <node>PHE:CA<value>PHE:CA</value></node>
210 <node>PHE:HA<value>PHE:HA</value></node>
211 <node>PHE:CB<value>PHE:CB</value></node>
212 <node>PHE:CG<value>PHE:CG</value></node>
213 <node>PHE:CD1<value>PHE:CD1</value></node>
214 <node>PHE:HD1<value>PHE:HD1</value></node>
215 <node>PHE:CE1<value>PHE:CE1</value></node>
216 <node>PHE:HE1<value>PHE:HE1</value></node>
217 <node>PHE:CZ<value>PHE:CZ</value></node>
218 <node>PHE:HZ<value>PHE:HZ</value></node>
219 <node>PHE:CE2<value>PHE:CE2</value></node>
220 <node>PHE:HE2<value>PHE:HE2</value></node>
221 <node>PHE:CD2<value>PHE:CD2</value></node>
222 <node>PHE:HD2<value>PHE:HD2</value></node>
223 <node>PRO:CA<value>PRO:CA</value></node>
224 <node>PRO:HA<value>PRO:HA</value></node>
225 <node>PRO:CD<value>PRO:CD</value></node>
226 <node>PRO:CG<value>PRO:CG</value></node>
227 <node>PRO:CB<value>PRO:CB</value></node>
228 <node>SER:CA<value>SER:CA</value></node>
229 <node>SER:HA<value>SER:HA</value></node>
230 <node>SER:CB<value>SER:CB</value></node>
231 <node>SER:OG<value>SER:OG</value></node>
232 <node>SER:HG<value>SER:HG</value></node>
233 <node>THR:CA<value>THR:CA</value></node>
234 <node>THR:HA<value>THR:HA</value></node>
235 <node>THR:CB<value>THR:CB</value></node>
236 <node>THR:HB<value>THR:HB</value></node>
237 <node>THR:CG2<value>THR:CG2</value></node>
238 <node>THR:OG1<value>THR:OG1</value></node>
239 <node>THR:HG1<value>THR:HG1</value></node>
240 <node>TRP:CA<value>TRP:CA</value></node>
241 <node>TRP:HA<value>TRP:HA</value></node>
242 <node>TRP:CB<value>TRP:CB</value></node>
243 <node>TRP:CG<value>TRP:CG</value></node>
244 <node>TRP:CD1<value>TRP:CD1</value></node>
245 <node>TRP:HD1<value>TRP:HD1</value></node>
246 <node>TRP:NE1<value>TRP:NE1</value></node>
247 <node>TRP:HE1<value>TRP:HE1</value></node>
248 <node>TRP:CE2<value>TRP:CE2</value></node>
249 <node>TRP:CZ2<value>TRP:CZ2</value></node>
250 <node>TRP:HZ2<value>TRP:HZ2</value></node>
251 <node>TRP:CH2<value>TRP:CH2</value></node>
252 <node>TRP:HH2<value>TRP:HH2</value></node>
253 <node>TRP:CZ3<value>TRP:CZ3</value></node>
254 <node>TRP:HZ3<value>TRP:HZ3</value></node>
255 <node>TRP:CE3<value>TRP:CE3</value></node>
256 <node>TRP:HE3<value>TRP:HE3</value></node>
257 <node>TRP:CD2<value>TRP:CD2</value></node>
258 <node>TYR:CA<value>TYR:CA</value></node>
259 <node>TYR:HA<value>TYR:HA</value></node>
260 <node>TYR:CB<value>TYR:CB</value></node>
261 <node>TYR:CG<value>TYR:CG</value></node>
262 <node>TYR:CD1<value>TYR:CD1</value></node>
263 <node>TYR:HD1<value>TYR:HD1</value></node>
264 <node>TYR:CE1<value>TYR:CE1</value></node>
265 <node>TYR:HE1<value>TYR:HE1</value></node>
266 <node>TYR:CZ<value>TYR:CZ</value></node>
267 <node>TYR:OH<value>TYR:OH</value></node>
268 <node>TYR:HH<value>TYR:HH</value></node>
269 <node>TYR:CE2<value>TYR:CE2</value></node>
270 <node>TYR:HE2<value>TYR:HE2</value></node>
271 <node>TYR:CD2<value>TYR:CD2</value></node>
272 <node>TYR:HD2<value>TYR:HD2</value></node>
273 <node>VAL:CA<value>VAL:CA</value></node>
274 <node>VAL:HA<value>VAL:HA</value></node>
275 <node>VAL:CB<value>VAL:CB</value></node>
276 <node>VAL:HB<value>VAL:HB</value></node>
277 <node>VAL:CG1<value>VAL:CG1</value></node>
278 <node>VAL:CG2<value>VAL:CG2</value></node>
279 </node>