Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.5/data/fragments/Names.CHARMM.db @ 15:ac342506cd4e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
|---|---|
| date | Tue, 24 Jul 2012 11:08:49 -0400 |
| parents | |
| children |
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| 14:55c32b55c2c2 | 15:ac342506cd4e |
|---|---|
| 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> |