| Chain sequence(s) |
A: DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLNGVKPLILKDCSVAGWLLGNPMCDEFIRVPEWSYIVERANPANDLCYPGSLNDYEELKHLLSRINHFEKILIIPKSSWPNHETSLGVSAACPYQGAPSFFRNVVWLIKKNDTYPTIKISYNNTNREDLLILWGIHHSNNAEEQTNLYKNPTTYISVGTSTLNQRLVPKIATRSQVNGQRGRMDFFWTILKPDDAIHFESNGNFIAPEYAYKIVKKGDSTIMKSGVEYGHCNTKCQTPVGAINSSMPFHNIHPLTIGECPKYVKSNKLVLATGLRNSPLRETRGLFGAIAGFIEGGWQGMVDGWYGYHHSNEQGSGYAADKESTQKAIDGVTNKVNSIIDKMNTQFEAVGREFNNLERRIENLNKKMEDGFLDVWTYNAELLVLMENERTLDFHDSNVKNLYNKVRLQLRDNAKELGNGCFEFYHKCDNECMESVRNGTYDYPQYSEEARLKREEISGVKLESIGTYQ
C: DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLNGVKPLILKDCSVAGWLLGNPMCDEFIRVPEWSYIVERANPANDLCYPGSLNDYEELKHLLSRINHFEKILIIPKSSWPNHETSLGVSAACPYQGAPSFFRNVVWLIKKNDTYPTIKISYNNTNREDLLILWGIHHSNNAEEQTNLYKNPTTYISVGTSTLNQRLVPKIATRSQVNGQRGRMDFFWTILKPDDAIHFESNGNFIAPEYAYKIVKKGDSTIMKSGVEYGHCNTKCQTPVGAINSSMPFHNIHPLTIGECPKYVKSNKLVLATGLRNSPLRETRGLFGAIAGFIEGGWQGMVDGWYGYHHSNEQGSGYAADKESTQKAIDGVTNKVNSIIDKMNTQFEAVGREFNNLERRIENLNKKMEDGFLDVWTYNAELLVLMENERTLDFHDSNVKNLYNKVRLQLRDNAKELGNGCFEFYHKCDNECMESVRNGTYDYPQYSEEARLKREEISGVKLESIGTYQ B: DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLNGVKPLILKDCSVAGWLLGNPMCDEFIRVPEWSYIVERANPANDLCYPGSLNDYEELKHLLSRINHFEKILIIPKSSWPNHETSLGVSAACPYQGAPSFFRNVVWLIKKNDTYPTIKISYNNTNREDLLILWGIHHSNNAEEQTNLYKNPTTYISVGTSTLNQRLVPKIATRSQVNGQRGRMDFFWTILKPDDAIHFESNGNFIAPEYAYKIVKKGDSTIMKSGVEYGHCNTKCQTPVGAINSSMPFHNIHPLTIGECPKYVKSNKLVLATGLRNSPLRETRGLFGAIAGFIEGGWQGMVDGWYGYHHSNEQGSGYAADKESTQKAIDGVTNKVNSIIDKMNTQFEAVGREFNNLERRIENLNKKMEDGFLDVWTYNAELLVLMENERTLDFHDSNVKNLYNKVRLQLRDNAKELGNGCFEFYHKCDNECMESVRNGTYDYPQYSEEARLKREEISGVKLESIGTYQ input PDB |
| Selected Chain(s) | A,B,C |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:26:11)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/19f0491dfd476d1/tmp/folded.pdb (00:26:11)
[INFO] Main: Simulation completed successfully. (00:35:05)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 1 | D | A | -2.4049 | |
| 2 | Q | A | -1.3757 | |
| 3 | I | A | 0.0000 | |
| 4 | C | A | 0.0000 | |
| 5 | I | A | 0.0000 | |
| 6 | G | A | 0.0000 | |
| 7 | Y | A | 0.0000 | |
| 8 | H | A | 0.0000 | |
| 9 | A | A | 0.0000 | |
| 10 | N | A | -1.2130 | |
| 11 | N | A | -1.7894 | |
| 12 | S | A | -1.3364 | |
| 13 | T | A | -1.2257 | |
| 14 | E | A | -1.9940 | |
| 15 | Q | A | -1.9100 | |
| 16 | V | A | 0.0000 | |
| 17 | D | A | -1.4678 | |
| 18 | T | A | 0.0000 | |
| 19 | I | A | 0.0000 | |
| 20 | M | A | 0.0000 | |
| 21 | E | A | -1.9348 | |
| 22 | K | A | -1.9415 | |
| 23 | N | A | -2.2560 | |
| 24 | V | A | 0.0000 | |
| 25 | T | A | -1.3706 | |
| 26 | V | A | 0.0000 | |
| 27 | T | A | 0.0000 | |
| 28 | H | A | -1.0584 | |
| 29 | A | A | -0.9915 | |
| 30 | Q | A | -1.1338 | |
| 31 | D | A | -1.0127 | |
| 32 | I | A | 0.0000 | |
| 33 | L | A | 0.0000 | |
| 34 | E | A | -1.1904 | |
| 35 | K | A | -1.5452 | |
| 36 | T | A | -1.2029 | |
| 37 | H | A | -1.4469 | |
| 38 | N | A | -1.4777 | |
| 39 | G | A | -1.0988 | |
| 40 | K | A | -1.8206 | |
| 41 | L | A | 0.0000 | |
| 42 | C | A | 0.0000 | |
| 43 | D | A | -2.1171 | |
| 44 | L | A | 0.0000 | |
| 45 | N | A | -2.3735 | |
| 46 | G | A | -1.8026 | |
| 47 | V | A | -1.6792 | |
| 48 | K | A | -2.3121 | |
| 49 | P | A | -0.9875 | |
| 50 | L | A | 0.0000 | |
| 51 | I | A | -1.0207 | |
| 52 | L | A | 0.0000 | |
| 53 | K | A | -2.4405 | |
| 54 | D | A | -2.2204 | |
| 55 | C | A | 0.0000 | |
| 56 | S | A | 0.0000 | |
| 57 | V | A | 0.0000 | |
| 58 | A | A | 0.0000 | |
| 59 | G | A | 0.0000 | |
| 60 | W | A | 0.0000 | |
| 61 | L | A | 0.0000 | |
| 62 | L | A | 0.0000 | |
| 63 | G | A | -0.2091 | |
| 64 | N | A | 0.0000 | |
| 65 | P | A | 0.0000 | |
| 66 | M | A | -0.1583 | |
| 67 | C | A | 0.0000 | |
| 68 | D | A | -1.2799 | |
| 69 | E | A | -2.1433 | |
| 70 | F | A | 0.0000 | |
| 71 | I | A | -0.9706 | |
| 72 | R | A | -2.2139 | |
| 73 | V | A | -1.6361 | |
| 74 | P | A | -1.7749 | |
| 75 | E | A | -2.4090 | |
| 76 | W | A | 0.0000 | |
| 77 | S | A | 0.0000 | |
| 78 | Y | A | 0.0000 | |
| 79 | I | A | 0.0000 | |
| 80 | V | A | 0.0000 | |
| 81 | E | A | 0.0000 | |
| 82 | R | A | -2.4311 | |
| 83 | A | A | -1.6569 | |
| 84 | N | A | -2.0440 | |
| 85 | P | A | -1.8451 | |
| 86 | A | A | -1.1636 | |
| 87 | N | A | -1.0529 | |
| 88 | D | A | -1.1448 | |
| 89 | L | A | -0.5163 | |
| 90 | C | A | 0.0000 | |
| 91 | Y | A | 0.0000 | |
| 92 | P | A | 0.0000 | |
| 93 | G | A | -0.3600 | |
| 94 | S | A | -0.5001 | |
| 95 | L | A | 0.0000 | |
| 96 | N | A | -0.9913 | |
| 97 | D | A | -1.1388 | |
| 98 | Y | A | -0.6510 | |
| 99 | E | A | -0.8037 | |
| 100 | E | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | K | A | -0.4408 | |
| 103 | H | A | 0.0000 | |
| 104 | L | A | 0.0000 | |
| 105 | L | A | 0.0000 | |
| 106 | S | A | 0.0000 | |
| 107 | R | A | -1.4795 | |
| 108 | I | A | 0.0000 | |
| 109 | N | A | -2.1384 | |
| 110 | H | A | -2.0222 | |
| 111 | F | A | 0.0000 | |
| 112 | E | A | -1.9728 | |
| 113 | K | A | -0.8264 | |
| 114 | I | A | 0.3532 | |
| 115 | L | A | 1.1734 | |
| 116 | I | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | P | A | -0.3859 | |
| 119 | K | A | -1.2749 | |
| 120 | S | A | -1.0203 | |
| 121 | S | A | -0.7600 | |
| 122 | W | A | 0.0000 | |
| 123 | P | A | -1.2898 | |
| 124 | N | A | -1.9536 | |
| 125 | H | A | 0.0000 | |
| 126 | E | A | -0.9875 | |
| 127 | T | A | -0.4205 | |
| 128 | S | A | 0.3590 | |
| 129 | L | A | 1.3816 | |
| 130 | G | A | 0.0000 | |
| 131 | V | A | 0.9701 | |
| 132 | S | A | 0.0000 | |
| 133 | A | A | -0.2387 | |
| 134 | A | A | -0.3772 | |
| 135 | C | A | 0.0000 | |
| 136 | P | A | -0.1674 | |
| 137 | Y | A | -0.1546 | |
| 138 | Q | A | -1.1380 | |
| 139 | G | A | -0.9280 | |
| 140 | A | A | -0.4485 | |
| 141 | P | A | -0.0460 | |
| 142 | S | A | 0.1084 | |
| 143 | F | A | 0.0000 | |
| 144 | F | A | 0.0000 | |
| 145 | R | A | -0.5884 | |
| 146 | N | A | 0.0000 | |
| 147 | V | A | 0.0000 | |
| 148 | V | A | 0.0000 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | I | A | 0.0000 | |
| 152 | K | A | -2.0602 | |
| 153 | K | A | -2.4095 | |
| 154 | N | A | -2.7468 | |
| 155 | D | A | -3.1101 | |
| 156 | T | A | -2.1322 | |
| 157 | Y | A | 0.0000 | |
| 158 | P | A | -1.0786 | |
| 159 | T | A | -0.7115 | |
| 160 | I | A | 0.0000 | |
| 161 | K | A | -1.7011 | |
| 162 | I | A | -0.5890 | |
| 163 | S | A | -0.6238 | |
| 164 | Y | A | -0.4656 | |
| 165 | N | A | -1.8539 | |
| 166 | N | A | 0.0000 | |
| 167 | T | A | -1.7358 | |
| 168 | N | A | -2.0730 | |
| 169 | R | A | -2.7013 | |
| 170 | E | A | -2.2204 | |
| 171 | D | A | -1.9719 | |
| 172 | L | A | 0.0000 | |
| 173 | L | A | 0.0000 | |
| 174 | I | A | 0.0000 | |
| 175 | L | A | 0.0000 | |
| 176 | W | A | 0.0000 | |
| 177 | G | A | 0.0000 | |
| 178 | I | A | 0.0000 | |
| 179 | H | A | 0.0000 | |
| 180 | H | A | 0.0000 | |
| 181 | S | A | 0.0000 | |
| 182 | N | A | -1.2337 | |
| 183 | N | A | -1.3396 | |
| 184 | A | A | -1.4304 | |
| 185 | E | A | -2.6513 | |
| 186 | E | A | -1.9772 | |
| 187 | Q | A | 0.0000 | |
| 188 | T | A | -2.2221 | |
| 189 | N | A | -2.4938 | |
| 190 | L | A | -1.5785 | |
| 191 | Y | A | 0.0000 | |
| 192 | K | A | -2.3835 | |
| 193 | N | A | -1.1381 | |
| 194 | P | A | -1.0708 | |
| 195 | T | A | -0.1289 | |
| 196 | T | A | 0.0000 | |
| 197 | Y | A | 0.6579 | |
| 198 | I | A | 0.0000 | |
| 199 | S | A | 0.0000 | |
| 200 | V | A | 0.0000 | |
| 201 | G | A | 0.0000 | |
| 202 | T | A | 0.0000 | |
| 203 | S | A | -0.7218 | |
| 204 | T | A | 0.0020 | |
| 205 | L | A | 0.0397 | |
| 206 | N | A | -0.3924 | |
| 207 | Q | A | -0.4767 | |
| 208 | R | A | -0.2768 | |
| 209 | L | A | 0.5854 | |
| 210 | V | A | 1.6252 | |
| 211 | P | A | 0.0000 | |
| 212 | K | A | -0.2083 | |
| 213 | I | A | -0.0814 | |
| 214 | A | A | 0.0000 | |
| 215 | T | A | -0.8521 | |
| 216 | R | A | 0.0000 | |
| 217 | S | A | -1.1875 | |
| 218 | Q | A | -1.9133 | |
| 219 | V | A | -1.2750 | |
| 220 | N | A | -1.7515 | |
| 221 | G | A | -1.6012 | |
| 222 | Q | A | -1.6056 | |
| 223 | R | A | -1.8349 | |
| 224 | G | A | 0.0000 | |
| 225 | R | A | 0.0000 | |
| 226 | M | A | 0.0000 | |
| 227 | D | A | -0.4091 | |
| 228 | F | A | 0.0000 | |
| 229 | F | A | -0.1041 | |
| 230 | W | A | 0.0493 | |
| 231 | T | A | -0.0527 | |
| 232 | I | A | -0.2476 | |
| 233 | L | A | 0.0000 | |
| 234 | K | A | -2.4043 | |
| 235 | P | A | -2.5879 | |
| 236 | D | A | -2.8765 | |
| 237 | D | A | 0.0000 | |
| 238 | A | A | 0.0000 | |
| 239 | I | A | 0.0000 | |
| 240 | H | A | -0.5672 | |
| 241 | F | A | 0.0000 | |
| 242 | E | A | -0.9089 | |
| 243 | S | A | 0.0000 | |
| 244 | N | A | -0.6782 | |
| 245 | G | A | 0.0000 | |
| 246 | N | A | 0.0000 | |
| 247 | F | A | 0.0000 | |
| 248 | I | A | 0.0000 | |
| 249 | A | A | 0.0000 | |
| 250 | P | A | 0.0000 | |
| 251 | E | A | 0.0000 | |
| 252 | Y | A | 0.6467 | |
| 253 | A | A | 0.0000 | |
| 254 | Y | A | 0.0000 | |
| 255 | K | A | -1.3287 | |
| 256 | I | A | 0.0000 | |
| 257 | V | A | -1.4888 | |
| 258 | K | A | -1.9386 | |
| 259 | K | A | -2.4677 | |
| 260 | G | A | -1.6563 | |
| 261 | D | A | -1.2189 | |
| 262 | S | A | 0.0000 | |
| 263 | T | A | 0.0000 | |
| 264 | I | A | 0.0000 | |
| 265 | M | A | 0.0000 | |
| 266 | K | A | -2.2266 | |
| 267 | S | A | -1.4670 | |
| 268 | G | A | -1.4394 | |
| 269 | V | A | -1.1037 | |
| 270 | E | A | -2.0814 | |
| 271 | Y | A | -1.3309 | |
| 272 | G | A | -1.4916 | |
| 273 | H | A | -1.7656 | |
| 274 | C | A | -1.4955 | |
| 275 | N | A | -2.5282 | |
| 276 | T | A | 0.0000 | |
| 277 | K | A | -2.1070 | |
| 278 | C | A | 0.0000 | |
| 279 | Q | A | 0.0000 | |
| 280 | T | A | 0.0000 | |
| 281 | P | A | -0.2771 | |
| 282 | V | A | -0.1796 | |
| 283 | G | A | 0.0000 | |
| 284 | A | A | 0.0000 | |
| 285 | I | A | 0.0000 | |
| 286 | N | A | -1.9022 | |
| 287 | S | A | -0.9935 | |
| 288 | S | A | -0.5850 | |
| 289 | M | A | -0.5079 | |
| 290 | P | A | 0.0000 | |
| 291 | F | A | 0.0000 | |
| 292 | H | A | 0.0000 | |
| 293 | N | A | -1.0550 | |
| 294 | I | A | -0.3213 | |
| 295 | H | A | -0.1683 | |
| 296 | P | A | -0.1845 | |
| 297 | L | A | -0.1674 | |
| 298 | T | A | 0.0000 | |
| 299 | I | A | 0.0000 | |
| 300 | G | A | 0.0000 | |
| 301 | E | A | -1.7356 | |
| 302 | C | A | 0.0000 | |
| 303 | P | A | 0.0000 | |
| 304 | K | A | 0.0000 | |
| 305 | Y | A | 0.0596 | |
| 306 | V | A | 0.0000 | |
| 307 | K | A | -1.2248 | |
| 308 | S | A | 0.0000 | |
| 309 | N | A | -2.0007 | |
| 310 | K | A | -1.6796 | |
| 311 | L | A | 0.0000 | |
| 312 | V | A | -0.8942 | |
| 313 | L | A | 0.0000 | |
| 314 | A | A | 0.0000 | |
| 315 | T | A | -0.2272 | |
| 316 | G | A | 0.0000 | |
| 317 | L | A | 0.0000 | |
| 318 | R | A | -0.8000 | |
| 319 | N | A | -0.9591 | |
| 320 | S | A | -0.3646 | |
| 321 | P | A | -0.8316 | |
| 322 | L | A | -0.5477 | |
| 323 | R | A | -2.5230 | |
| 324 | E | A | -2.8530 | |
| 325 | T | A | -2.1098 | |
| 326 | R | A | -2.1487 | |
| 327 | G | A | -0.4137 | |
| 328 | L | A | 1.5346 | |
| 329 | F | A | 2.1849 | |
| 330 | G | A | 0.7187 | |
| 331 | A | A | 0.4212 | |
| 332 | I | A | 0.0000 | |
| 333 | A | A | 0.0000 | |
| 334 | G | A | -0.2672 | |
| 335 | F | A | -0.4049 | |
| 336 | I | A | 0.0000 | |
| 337 | E | A | -0.5248 | |
| 338 | G | A | -0.3582 | |
| 339 | G | A | 0.0000 | |
| 340 | W | A | 0.0000 | |
| 341 | Q | A | -0.9870 | |
| 342 | G | A | -0.6686 | |
| 343 | M | A | 0.0000 | |
| 344 | V | A | 0.5759 | |
| 345 | D | A | -1.1560 | |
| 346 | G | A | -0.9862 | |
| 347 | W | A | -0.2223 | |
| 348 | Y | A | 0.0000 | |
| 349 | G | A | 0.0000 | |
| 350 | Y | A | 0.0000 | |
| 351 | H | A | -0.1256 | |
| 352 | H | A | -0.8260 | |
| 353 | S | A | -1.5650 | |
| 354 | N | A | -2.6909 | |
| 355 | E | A | -3.2527 | |
| 356 | Q | A | -2.7043 | |
| 357 | G | A | -1.8684 | |
| 358 | S | A | -1.1088 | |
| 359 | G | A | -0.0761 | |
| 360 | Y | A | 0.3485 | |
| 361 | A | A | -0.2807 | |
| 362 | A | A | -0.8505 | |
| 363 | D | A | 0.0000 | |
| 364 | K | A | -3.5345 | |
| 365 | E | A | -3.3170 | |
| 366 | S | A | -2.3095 | |
| 367 | T | A | 0.0000 | |
| 368 | Q | A | -2.6954 | |
| 369 | K | A | -2.9576 | |
| 370 | A | A | 0.0000 | |
| 371 | I | A | -0.5779 | |
| 372 | D | A | -1.3007 | |
| 373 | G | A | 0.0000 | |
| 374 | V | A | 0.0000 | |
| 375 | T | A | -0.7075 | |
| 376 | N | A | -1.2276 | |
| 377 | K | A | 0.0000 | |
| 378 | V | A | 0.0000 | |
| 379 | N | A | -1.5672 | |
| 380 | S | A | 0.0000 | |
| 381 | I | A | 0.0000 | |
| 382 | I | A | -1.2451 | |
| 383 | D | A | -2.4949 | |
| 384 | K | A | -1.8550 | |
| 385 | M | A | 0.0000 | |
| 386 | N | A | -2.3393 | |
| 387 | T | A | -1.4984 | |
| 388 | Q | A | -1.0059 | |
| 389 | F | A | -0.2831 | |
| 390 | E | A | -0.8109 | |
| 391 | A | A | -0.4839 | |
| 392 | V | A | 0.0000 | |
| 393 | G | A | -0.8751 | |
| 394 | R | A | -1.5678 | |
| 395 | E | A | 0.0000 | |
| 396 | F | A | -0.7777 | |
| 397 | N | A | -1.0832 | |
| 398 | N | A | -1.2838 | |
| 399 | L | A | -0.3225 | |
| 400 | E | A | -0.7079 | |
| 401 | R | A | -0.8409 | |
| 402 | R | A | -0.6989 | |
| 403 | I | A | -0.4471 | |
| 404 | E | A | -1.2424 | |
| 405 | N | A | -1.0175 | |
| 406 | L | A | 0.0000 | |
| 407 | N | A | 0.0000 | |
| 408 | K | A | -1.5278 | |
| 409 | K | A | -1.1717 | |
| 410 | M | A | 0.0000 | |
| 411 | E | A | -0.8984 | |
| 412 | D | A | -1.3034 | |
| 413 | G | A | -0.7734 | |
| 414 | F | A | -0.1791 | |
| 415 | L | A | -0.3452 | |
| 416 | D | A | -0.7769 | |
| 417 | V | A | 0.0000 | |
| 418 | W | A | 0.0000 | |
| 419 | T | A | 0.0000 | |
| 420 | Y | A | 0.0000 | |
| 421 | N | A | -0.3644 | |
| 422 | A | A | 0.0000 | |
| 423 | E | A | -0.6539 | |
| 424 | L | A | 0.0000 | |
| 425 | L | A | 0.0000 | |
| 426 | V | A | 0.0000 | |
| 427 | L | A | 0.0000 | |
| 428 | M | A | 0.0000 | |
| 429 | E | A | 0.0000 | |
| 430 | N | A | 0.0000 | |
| 431 | E | A | -0.9233 | |
| 432 | R | A | -0.9743 | |
| 433 | T | A | 0.0000 | |
| 434 | L | A | 0.0000 | |
| 435 | D | A | -1.9359 | |
| 436 | F | A | -0.8258 | |
| 437 | H | A | 0.0000 | |
| 438 | D | A | -1.3103 | |
| 439 | S | A | -1.0414 | |
| 440 | N | A | -1.1151 | |
| 441 | V | A | 0.0000 | |
| 442 | K | A | -1.0487 | |
| 443 | N | A | -1.2095 | |
| 444 | L | A | 0.0000 | |
| 445 | Y | A | 0.0000 | |
| 446 | N | A | -1.0218 | |
| 447 | K | A | -1.0460 | |
| 448 | V | A | 0.0000 | |
| 449 | R | A | -1.0735 | |
| 450 | L | A | 0.0000 | |
| 451 | Q | A | -1.1434 | |
| 452 | L | A | 0.0000 | |
| 453 | R | A | -1.1144 | |
| 454 | D | A | -1.1197 | |
| 455 | N | A | 0.0000 | |
| 456 | A | A | 0.0000 | |
| 457 | K | A | -1.1304 | |
| 458 | E | A | -0.9752 | |
| 459 | L | A | -0.4862 | |
| 460 | G | A | -0.8080 | |
| 461 | N | A | -0.8299 | |
| 462 | G | A | 0.0000 | |
| 463 | C | A | -0.5130 | |
| 464 | F | A | 0.0000 | |
| 465 | E | A | -1.2580 | |
| 466 | F | A | 0.0000 | |
| 467 | Y | A | -1.2092 | |
| 468 | H | A | 0.0000 | |
| 469 | K | A | -2.7428 | |
| 470 | C | A | 0.0000 | |
| 471 | D | A | -3.2272 | |
| 472 | N | A | -3.0396 | |
| 473 | E | A | -2.8914 | |
| 474 | C | A | 0.0000 | |
| 475 | M | A | 0.0000 | |
| 476 | E | A | -2.7227 | |
| 477 | S | A | -2.2800 | |
| 478 | V | A | 0.0000 | |
| 479 | R | A | -1.8181 | |
| 480 | N | A | -2.2953 | |
| 481 | G | A | -1.5536 | |
| 482 | T | A | -1.3275 | |
| 483 | Y | A | 0.0000 | |
| 484 | D | A | -2.1713 | |
| 485 | Y | A | -1.4580 | |
| 486 | P | A | -1.6561 | |
| 487 | Q | A | -2.2357 | |
| 488 | Y | A | -1.9738 | |
| 489 | S | A | -2.0062 | |
| 490 | E | A | -2.7631 | |
| 491 | E | A | -2.7391 | |
| 492 | A | A | 0.0000 | |
| 493 | R | A | -1.5751 | |
| 494 | L | A | -1.1758 | |
| 495 | K | A | -1.6526 | |
| 496 | R | A | -1.2307 | |
| 497 | E | A | -1.3009 | |
| 498 | E | A | -1.6798 | |
| 499 | I | A | 0.6308 | |
| 500 | S | A | -0.5382 | |
| 501 | G | A | -1.0063 | |
| 502 | V | A | -1.2919 | |
| 503 | K | A | -2.3742 | |
| 504 | L | A | -1.6391 | |
| 505 | E | A | -1.9678 | |
| 506 | S | A | -0.6890 | |
| 507 | I | A | 1.1407 | |
| 508 | G | A | 0.3979 | |
| 509 | T | A | 0.5234 | |
| 510 | Y | A | 0.8370 | |
| 511 | Q | A | -0.6195 | |
| 1 | D | B | -2.3922 | |
| 2 | Q | B | -1.3416 | |
| 3 | I | B | 0.0000 | |
| 4 | C | B | 0.0000 | |
| 5 | I | B | 0.0000 | |
| 6 | G | B | 0.0000 | |
| 7 | Y | B | 0.0000 | |
| 8 | H | B | 0.0000 | |
| 9 | A | B | 0.0000 | |
| 10 | N | B | -1.2372 | |
| 11 | N | B | -1.7876 | |
| 12 | S | B | -1.2987 | |
| 13 | T | B | -1.1516 | |
| 14 | E | B | -1.8516 | |
| 15 | Q | B | -2.0148 | |
| 16 | V | B | 0.0000 | |
| 17 | D | B | -2.1467 | |
| 18 | T | B | 0.0000 | |
| 19 | I | B | 0.0000 | |
| 20 | M | B | -1.4197 | |
| 21 | E | B | -2.6491 | |
| 22 | K | B | -3.0479 | |
| 23 | N | B | -2.7934 | |
| 24 | V | B | 0.0000 | |
| 25 | T | B | -1.4617 | |
| 26 | V | B | 0.0000 | |
| 27 | T | B | 0.0000 | |
| 28 | H | B | -1.0119 | |
| 29 | A | B | -0.9508 | |
| 30 | Q | B | -1.0770 | |
| 31 | D | B | -1.0886 | |
| 32 | I | B | 0.0000 | |
| 33 | L | B | 0.0000 | |
| 34 | E | B | -1.2630 | |
| 35 | K | B | -1.6776 | |
| 36 | T | B | -1.2421 | |
| 37 | H | B | -1.4754 | |
| 38 | N | B | -1.5106 | |
| 39 | G | B | -1.1460 | |
| 40 | K | B | -1.8955 | |
| 41 | L | B | 0.0000 | |
| 42 | C | B | 0.0000 | |
| 43 | D | B | -2.2304 | |
| 44 | L | B | 0.0000 | |
| 45 | N | B | -2.5608 | |
| 46 | G | B | -1.9061 | |
| 47 | V | B | -1.6094 | |
| 48 | K | B | -2.3098 | |
| 49 | P | B | -0.9149 | |
| 50 | L | B | 0.0000 | |
| 51 | I | B | -0.9426 | |
| 52 | L | B | 0.0000 | |
| 53 | K | B | -2.5104 | |
| 54 | D | B | -1.9377 | |
| 55 | C | B | 0.0000 | |
| 56 | S | B | 0.0000 | |
| 57 | V | B | 0.0000 | |
| 58 | A | B | 0.0000 | |
| 59 | G | B | 0.0000 | |
| 60 | W | B | 0.0000 | |
| 61 | L | B | 0.0000 | |
| 62 | L | B | 0.0000 | |
| 63 | G | B | 0.0000 | |
| 64 | N | B | 0.0000 | |
| 65 | P | B | 0.0000 | |
| 66 | M | B | -0.2181 | |
| 67 | C | B | 0.0000 | |
| 68 | D | B | -1.6364 | |
| 69 | E | B | -2.4133 | |
| 70 | F | B | 0.0000 | |
| 71 | I | B | -1.4988 | |
| 72 | R | B | -2.5118 | |
| 73 | V | B | -1.6714 | |
| 74 | P | B | -1.9084 | |
| 75 | E | B | -2.2654 | |
| 76 | W | B | 0.0000 | |
| 77 | S | B | 0.0000 | |
| 78 | Y | B | 0.0000 | |
| 79 | I | B | 0.0000 | |
| 80 | V | B | 0.0000 | |
| 81 | E | B | 0.0000 | |
| 82 | R | B | -2.4862 | |
| 83 | A | B | -1.6593 | |
| 84 | N | B | -2.0050 | |
| 85 | P | B | -1.7834 | |
| 86 | A | B | -1.0692 | |
| 87 | N | B | -0.9498 | |
| 88 | D | B | -1.0579 | |
| 89 | L | B | -0.4943 | |
| 90 | C | B | 0.0000 | |
| 91 | Y | B | 0.0000 | |
| 92 | P | B | 0.0000 | |
| 93 | G | B | -0.3639 | |
| 94 | S | B | -0.4809 | |
| 95 | L | B | 0.0000 | |
| 96 | N | B | -0.9323 | |
| 97 | D | B | -0.8783 | |
| 98 | Y | B | -0.5128 | |
| 99 | E | B | -0.6495 | |
| 100 | E | B | 0.0000 | |
| 101 | L | B | 0.0000 | |
| 102 | K | B | -0.3294 | |
| 103 | H | B | 0.0000 | |
| 104 | L | B | -0.3092 | |
| 105 | L | B | 0.0000 | |
| 106 | S | B | 0.0000 | |
| 107 | R | B | -1.2449 | |
| 108 | I | B | 0.0000 | |
| 109 | N | B | -1.7241 | |
| 110 | H | B | -2.1858 | |
| 111 | F | B | 0.0000 | |
| 112 | E | B | -2.5682 | |
| 113 | K | B | -0.9669 | |
| 114 | I | B | 0.3050 | |
| 115 | L | B | 1.1910 | |
| 116 | I | B | 0.0000 | |
| 117 | I | B | 0.0000 | |
| 118 | P | B | -0.4178 | |
| 119 | K | B | -1.2718 | |
| 120 | S | B | -1.0269 | |
| 121 | S | B | -0.7668 | |
| 122 | W | B | 0.0000 | |
| 123 | P | B | -1.2797 | |
| 124 | N | B | -1.9275 | |
| 125 | H | B | 0.0000 | |
| 126 | E | B | -0.8190 | |
| 127 | T | B | -0.3183 | |
| 128 | S | B | 0.4334 | |
| 129 | L | B | 1.4646 | |
| 130 | G | B | 0.0000 | |
| 131 | V | B | 1.0316 | |
| 132 | S | B | 0.0000 | |
| 133 | A | B | -0.2194 | |
| 134 | A | B | -0.3608 | |
| 135 | C | B | 0.0000 | |
| 136 | P | B | -0.1701 | |
| 137 | Y | B | -0.1710 | |
| 138 | Q | B | -1.1467 | |
| 139 | G | B | -0.9279 | |
| 140 | A | B | -0.4403 | |
| 141 | P | B | -0.0217 | |
| 142 | S | B | 0.1393 | |
| 143 | F | B | 0.0000 | |
| 144 | F | B | 0.0000 | |
| 145 | R | B | -0.6037 | |
| 146 | N | B | 0.0000 | |
| 147 | V | B | 0.0000 | |
| 148 | V | B | 0.0000 | |
| 149 | W | B | 0.0000 | |
| 150 | L | B | 0.0000 | |
| 151 | I | B | -0.6066 | |
| 152 | K | B | -2.0248 | |
| 153 | K | B | -2.4536 | |
| 154 | N | B | -2.7738 | |
| 155 | D | B | -3.1915 | |
| 156 | T | B | -2.1961 | |
| 157 | Y | B | 0.0000 | |
| 158 | P | B | -1.1098 | |
| 159 | T | B | -0.7143 | |
| 160 | I | B | 0.0000 | |
| 161 | K | B | -1.7021 | |
| 162 | I | B | -0.5873 | |
| 163 | S | B | -0.6210 | |
| 164 | Y | B | -0.4637 | |
| 165 | N | B | -1.8575 | |
| 166 | N | B | 0.0000 | |
| 167 | T | B | -1.7514 | |
| 168 | N | B | -2.0986 | |
| 169 | R | B | -2.7138 | |
| 170 | E | B | -2.3634 | |
| 171 | D | B | -1.9554 | |
| 172 | L | B | 0.0000 | |
| 173 | L | B | 0.0000 | |
| 174 | I | B | 0.0000 | |
| 175 | L | B | 0.0000 | |
| 176 | W | B | 0.0000 | |
| 177 | G | B | 0.0000 | |
| 178 | I | B | 0.0000 | |
| 179 | H | B | 0.0000 | |
| 180 | H | B | 0.0000 | |
| 181 | S | B | 0.0000 | |
| 182 | N | B | -1.0878 | |
| 183 | N | B | -1.3686 | |
| 184 | A | B | -1.4320 | |
| 185 | E | B | -2.7081 | |
| 186 | E | B | -2.0391 | |
| 187 | Q | B | 0.0000 | |
| 188 | T | B | -2.3365 | |
| 189 | N | B | -2.5397 | |
| 190 | L | B | -1.5698 | |
| 191 | Y | B | 0.0000 | |
| 192 | K | B | -2.6255 | |
| 193 | N | B | -1.1425 | |
| 194 | P | B | -1.0780 | |
| 195 | T | B | -0.1158 | |
| 196 | T | B | 0.0000 | |
| 197 | Y | B | 0.6678 | |
| 198 | I | B | 0.0000 | |
| 199 | S | B | 0.0000 | |
| 200 | V | B | 0.0000 | |
| 201 | G | B | 0.0000 | |
| 202 | T | B | 0.0000 | |
| 203 | S | B | -0.6904 | |
| 204 | T | B | 0.0646 | |
| 205 | L | B | 0.0873 | |
| 206 | N | B | -0.4148 | |
| 207 | Q | B | -0.5184 | |
| 208 | R | B | -0.3460 | |
| 209 | L | B | 0.5758 | |
| 210 | V | B | 1.6720 | |
| 211 | P | B | 0.6375 | |
| 212 | K | B | -0.2388 | |
| 213 | I | B | -0.0902 | |
| 214 | A | B | 0.0000 | |
| 215 | T | B | -0.8540 | |
| 216 | R | B | 0.0000 | |
| 217 | S | B | -1.1889 | |
| 218 | Q | B | -1.8798 | |
| 219 | V | B | -1.2624 | |
| 220 | N | B | -1.7350 | |
| 221 | G | B | -1.5784 | |
| 222 | Q | B | -1.5498 | |
| 223 | R | B | -1.7962 | |
| 224 | G | B | 0.0000 | |
| 225 | R | B | 0.0000 | |
| 226 | M | B | 0.0000 | |
| 227 | D | B | -0.4253 | |
| 228 | F | B | 0.0000 | |
| 229 | F | B | -0.0787 | |
| 230 | W | B | 0.1703 | |
| 231 | T | B | 0.1772 | |
| 232 | I | B | 0.1638 | |
| 233 | L | B | 0.0000 | |
| 234 | K | B | -2.3801 | |
| 235 | P | B | -2.5904 | |
| 236 | D | B | -2.8936 | |
| 237 | D | B | 0.0000 | |
| 238 | A | B | 0.0000 | |
| 239 | I | B | 0.0000 | |
| 240 | H | B | -0.5622 | |
| 241 | F | B | 0.0000 | |
| 242 | E | B | -0.9254 | |
| 243 | S | B | 0.0000 | |
| 244 | N | B | -0.6936 | |
| 245 | G | B | 0.0000 | |
| 246 | N | B | 0.0000 | |
| 247 | F | B | 0.0000 | |
| 248 | I | B | 0.0000 | |
| 249 | A | B | 0.0000 | |
| 250 | P | B | 0.0000 | |
| 251 | E | B | 0.0000 | |
| 252 | Y | B | 0.6825 | |
| 253 | A | B | 0.0000 | |
| 254 | Y | B | 0.0000 | |
| 255 | K | B | -1.4839 | |
| 256 | I | B | 0.0000 | |
| 257 | V | B | -1.4018 | |
| 258 | K | B | -1.8462 | |
| 259 | K | B | -2.4055 | |
| 260 | G | B | -1.6346 | |
| 261 | D | B | -1.2529 | |
| 262 | S | B | 0.0000 | |
| 263 | T | B | 0.0000 | |
| 264 | I | B | 0.0000 | |
| 265 | M | B | 0.0000 | |
| 266 | K | B | -2.2318 | |
| 267 | S | B | -1.5105 | |
| 268 | G | B | -1.5021 | |
| 269 | V | B | -1.1199 | |
| 270 | E | B | -2.1142 | |
| 271 | Y | B | -1.3238 | |
| 272 | G | B | -1.5152 | |
| 273 | H | B | -1.7736 | |
| 274 | C | B | -1.5062 | |
| 275 | N | B | -2.6707 | |
| 276 | T | B | 0.0000 | |
| 277 | K | B | -2.7111 | |
| 278 | C | B | 0.0000 | |
| 279 | Q | B | 0.0000 | |
| 280 | T | B | 0.0000 | |
| 281 | P | B | -0.2855 | |
| 282 | V | B | -0.1909 | |
| 283 | G | B | 0.0000 | |
| 284 | A | B | 0.0000 | |
| 285 | I | B | 0.0000 | |
| 286 | N | B | -2.0611 | |
| 287 | S | B | -1.1351 | |
| 288 | S | B | -0.5787 | |
| 289 | M | B | -0.3739 | |
| 290 | P | B | 0.0000 | |
| 291 | F | B | 0.0000 | |
| 292 | H | B | 0.0000 | |
| 293 | N | B | -1.2738 | |
| 294 | I | B | -0.4169 | |
| 295 | H | B | -0.2412 | |
| 296 | P | B | -0.2722 | |
| 297 | L | B | -0.1598 | |
| 298 | T | B | 0.0000 | |
| 299 | I | B | 0.0000 | |
| 300 | G | B | 0.0000 | |
| 301 | E | B | -1.8509 | |
| 302 | C | B | 0.0000 | |
| 303 | P | B | 0.0000 | |
| 304 | K | B | 0.0000 | |
| 305 | Y | B | -0.0955 | |
| 306 | V | B | 0.0000 | |
| 307 | K | B | -1.8402 | |
| 308 | S | B | 0.0000 | |
| 309 | N | B | -2.2760 | |
| 310 | K | B | -2.0553 | |
| 311 | L | B | 0.0000 | |
| 312 | V | B | 0.0000 | |
| 313 | L | B | 0.0000 | |
| 314 | A | B | 0.0000 | |
| 315 | T | B | -0.2106 | |
| 316 | G | B | 0.0000 | |
| 317 | L | B | 0.0000 | |
| 318 | R | B | -0.8111 | |
| 319 | N | B | -0.9782 | |
| 320 | S | B | -0.3871 | |
| 321 | P | B | -0.8834 | |
| 322 | L | B | -0.5477 | |
| 323 | R | B | -2.5275 | |
| 324 | E | B | -2.8716 | |
| 325 | T | B | -2.1361 | |
| 326 | R | B | -2.1677 | |
| 327 | G | B | -0.4960 | |
| 328 | L | B | 1.4443 | |
| 329 | F | B | 1.7753 | |
| 330 | G | B | 0.6720 | |
| 331 | A | B | 0.3394 | |
| 332 | I | B | 0.0000 | |
| 333 | A | B | 0.0000 | |
| 334 | G | B | -0.5093 | |
| 335 | F | B | -0.4936 | |
| 336 | I | B | 0.0000 | |
| 337 | E | B | -0.5045 | |
| 338 | G | B | 0.0000 | |
| 339 | G | B | 0.0000 | |
| 340 | W | B | 0.0000 | |
| 341 | Q | B | -1.0036 | |
| 342 | G | B | -0.6752 | |
| 343 | M | B | 0.0000 | |
| 344 | V | B | 0.5769 | |
| 345 | D | B | -1.1811 | |
| 346 | G | B | -1.0553 | |
| 347 | W | B | -0.2751 | |
| 348 | Y | B | 0.0000 | |
| 349 | G | B | 0.0000 | |
| 350 | Y | B | 0.0000 | |
| 351 | H | B | -0.1250 | |
| 352 | H | B | -0.8352 | |
| 353 | S | B | -1.5787 | |
| 354 | N | B | -2.7268 | |
| 355 | E | B | -3.2867 | |
| 356 | Q | B | -2.7484 | |
| 357 | G | B | -1.8909 | |
| 358 | S | B | -1.1023 | |
| 359 | G | B | -0.0736 | |
| 360 | Y | B | 0.3349 | |
| 361 | A | B | -0.3183 | |
| 362 | A | B | -0.9427 | |
| 363 | D | B | -2.1163 | |
| 364 | K | B | -3.6732 | |
| 365 | E | B | -3.4296 | |
| 366 | S | B | -2.5095 | |
| 367 | T | B | 0.0000 | |
| 368 | Q | B | -3.2012 | |
| 369 | K | B | -3.4190 | |
| 370 | A | B | 0.0000 | |
| 371 | I | B | -1.2046 | |
| 372 | D | B | -2.4598 | |
| 373 | G | B | 0.0000 | |
| 374 | V | B | 0.0000 | |
| 375 | T | B | -1.0236 | |
| 376 | N | B | -1.3212 | |
| 377 | K | B | 0.0000 | |
| 378 | V | B | 0.0000 | |
| 379 | N | B | -1.3690 | |
| 380 | S | B | 0.0000 | |
| 381 | I | B | 0.0000 | |
| 382 | I | B | -1.0836 | |
| 383 | D | B | -2.2657 | |
| 384 | K | B | -1.6513 | |
| 385 | M | B | -1.3047 | |
| 386 | N | B | -2.1314 | |
| 387 | T | B | -1.5256 | |
| 388 | Q | B | -1.2018 | |
| 389 | F | B | -0.4435 | |
| 390 | E | B | -0.8780 | |
| 391 | A | B | -0.5097 | |
| 392 | V | B | 0.0000 | |
| 393 | G | B | -0.8361 | |
| 394 | R | B | -1.4506 | |
| 395 | E | B | 0.0000 | |
| 396 | F | B | -0.7288 | |
| 397 | N | B | -1.0443 | |
| 398 | N | B | -1.2746 | |
| 399 | L | B | -0.3266 | |
| 400 | E | B | -0.6982 | |
| 401 | R | B | -0.8307 | |
| 402 | R | B | -0.6975 | |
| 403 | I | B | -0.3953 | |
| 404 | E | B | -1.1403 | |
| 405 | N | B | -0.9408 | |
| 406 | L | B | 0.0000 | |
| 407 | N | B | 0.0000 | |
| 408 | K | B | -1.4195 | |
| 409 | K | B | -1.0749 | |
| 410 | M | B | 0.0000 | |
| 411 | E | B | -0.9209 | |
| 412 | D | B | -1.4130 | |
| 413 | G | B | -0.8562 | |
| 414 | F | B | -0.2237 | |
| 415 | L | B | -0.5378 | |
| 416 | D | B | -1.0588 | |
| 417 | V | B | 0.0000 | |
| 418 | W | B | 0.0000 | |
| 419 | T | B | -0.7088 | |
| 420 | Y | B | 0.0000 | |
| 421 | N | B | -0.3939 | |
| 422 | A | B | 0.0000 | |
| 423 | E | B | -0.8145 | |
| 424 | L | B | 0.0000 | |
| 425 | L | B | 0.0000 | |
| 426 | V | B | 0.0000 | |
| 427 | L | B | 0.0000 | |
| 428 | M | B | 0.0000 | |
| 429 | E | B | 0.0000 | |
| 430 | N | B | 0.0000 | |
| 431 | E | B | -0.9768 | |
| 432 | R | B | -0.9924 | |
| 433 | T | B | 0.0000 | |
| 434 | L | B | -1.0293 | |
| 435 | D | B | -1.9197 | |
| 436 | F | B | -0.8669 | |
| 437 | H | B | 0.0000 | |
| 438 | D | B | -1.2973 | |
| 439 | S | B | -0.9671 | |
| 440 | N | B | -1.0264 | |
| 441 | V | B | 0.0000 | |
| 442 | K | B | -1.1009 | |
| 443 | N | B | -1.1929 | |
| 444 | L | B | 0.0000 | |
| 445 | Y | B | 0.0000 | |
| 446 | N | B | -1.4753 | |
| 447 | K | B | -1.6133 | |
| 448 | V | B | 0.0000 | |
| 449 | R | B | -1.3543 | |
| 450 | L | B | 0.0000 | |
| 451 | Q | B | -1.3628 | |
| 452 | L | B | 0.0000 | |
| 453 | R | B | -1.3489 | |
| 454 | D | B | -1.3243 | |
| 455 | N | B | 0.0000 | |
| 456 | A | B | 0.0000 | |
| 457 | K | B | -1.1147 | |
| 458 | E | B | -0.8794 | |
| 459 | L | B | -0.3748 | |
| 460 | G | B | -0.7113 | |
| 461 | N | B | -0.9337 | |
| 462 | G | B | 0.0000 | |
| 463 | C | B | -0.4873 | |
| 464 | F | B | 0.0000 | |
| 465 | E | B | -1.2072 | |
| 466 | F | B | 0.0000 | |
| 467 | Y | B | -1.1909 | |
| 468 | H | B | 0.0000 | |
| 469 | K | B | -2.7825 | |
| 470 | C | B | 0.0000 | |
| 471 | D | B | -3.4464 | |
| 472 | N | B | -3.1301 | |
| 473 | E | B | -2.9435 | |
| 474 | C | B | 0.0000 | |
| 475 | M | B | 0.0000 | |
| 476 | E | B | -2.7226 | |
| 477 | S | B | -2.3140 | |
| 478 | V | B | 0.0000 | |
| 479 | R | B | -1.9765 | |
| 480 | N | B | -2.3918 | |
| 481 | G | B | -1.7903 | |
| 482 | T | B | -1.3916 | |
| 483 | Y | B | 0.0000 | |
| 484 | D | B | -2.1991 | |
| 485 | Y | B | -1.5362 | |
| 486 | P | B | -1.6708 | |
| 487 | Q | B | -2.2381 | |
| 488 | Y | B | -1.9577 | |
| 489 | S | B | -2.0430 | |
| 490 | E | B | -2.7392 | |
| 491 | E | B | -2.6913 | |
| 492 | A | B | 0.0000 | |
| 493 | R | B | -1.5803 | |
| 494 | L | B | -1.2112 | |
| 495 | K | B | -1.6529 | |
| 496 | R | B | -1.2428 | |
| 497 | E | B | -1.3471 | |
| 498 | E | B | -1.7183 | |
| 499 | I | B | 0.6208 | |
| 500 | S | B | -0.5578 | |
| 501 | G | B | -1.0400 | |
| 502 | V | B | -1.5417 | |
| 503 | K | B | -2.3941 | |
| 504 | L | B | -1.6447 | |
| 505 | E | B | -1.9344 | |
| 506 | S | B | -0.6506 | |
| 507 | I | B | 1.1469 | |
| 508 | G | B | 0.3901 | |
| 509 | T | B | 0.5182 | |
| 510 | Y | B | 0.8419 | |
| 511 | Q | B | -0.6225 | |
| 1 | D | C | -2.3404 | |
| 2 | Q | C | -1.2833 | |
| 3 | I | C | 0.0000 | |
| 4 | C | C | -0.2068 | |
| 5 | I | C | 0.0000 | |
| 6 | G | C | 0.0000 | |
| 7 | Y | C | 0.0000 | |
| 8 | H | C | 0.0000 | |
| 9 | A | C | 0.0000 | |
| 10 | N | C | -1.2068 | |
| 11 | N | C | -1.7850 | |
| 12 | S | C | -1.3339 | |
| 13 | T | C | -1.2203 | |
| 14 | E | C | -1.9743 | |
| 15 | Q | C | -1.9464 | |
| 16 | V | C | 0.0000 | |
| 17 | D | C | -1.6275 | |
| 18 | T | C | 0.0000 | |
| 19 | I | C | 0.0000 | |
| 20 | M | C | -1.0669 | |
| 21 | E | C | -2.0942 | |
| 22 | K | C | -2.3274 | |
| 23 | N | C | -2.4401 | |
| 24 | V | C | 0.0000 | |
| 25 | T | C | -1.4027 | |
| 26 | V | C | 0.0000 | |
| 27 | T | C | 0.0000 | |
| 28 | H | C | -1.0503 | |
| 29 | A | C | -0.9555 | |
| 30 | Q | C | -1.0538 | |
| 31 | D | C | -0.9693 | |
| 32 | I | C | 0.0000 | |
| 33 | L | C | 0.0000 | |
| 34 | E | C | -1.2204 | |
| 35 | K | C | -1.5716 | |
| 36 | T | C | -1.1617 | |
| 37 | H | C | -1.3442 | |
| 38 | N | C | -1.2561 | |
| 39 | G | C | -0.9886 | |
| 40 | K | C | -1.7040 | |
| 41 | L | C | 0.0000 | |
| 42 | C | C | 0.0000 | |
| 43 | D | C | -2.1270 | |
| 44 | L | C | 0.0000 | |
| 45 | N | C | -2.3850 | |
| 46 | G | C | -1.8299 | |
| 47 | V | C | -1.6370 | |
| 48 | K | C | -2.3185 | |
| 49 | P | C | -0.9521 | |
| 50 | L | C | 0.0000 | |
| 51 | I | C | -1.0444 | |
| 52 | L | C | 0.0000 | |
| 53 | K | C | -2.9291 | |
| 54 | D | C | -2.7303 | |
| 55 | C | C | 0.0000 | |
| 56 | S | C | 0.0000 | |
| 57 | V | C | 0.0000 | |
| 58 | A | C | 0.0000 | |
| 59 | G | C | 0.0000 | |
| 60 | W | C | 0.0000 | |
| 61 | L | C | 0.0000 | |
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| 63 | G | C | 0.0000 | |
| 64 | N | C | 0.0000 | |
| 65 | P | C | 0.0000 | |
| 66 | M | C | -0.3466 | |
| 67 | C | C | 0.0000 | |
| 68 | D | C | -1.6405 | |
| 69 | E | C | -2.4217 | |
| 70 | F | C | 0.0000 | |
| 71 | I | C | -1.5291 | |
| 72 | R | C | -2.5386 | |
| 73 | V | C | -1.8779 | |
| 74 | P | C | -1.9567 | |
| 75 | E | C | -2.3372 | |
| 76 | W | C | 0.0000 | |
| 77 | S | C | 0.0000 | |
| 78 | Y | C | 0.0000 | |
| 79 | I | C | 0.0000 | |
| 80 | V | C | 0.0000 | |
| 81 | E | C | 0.0000 | |
| 82 | R | C | -2.3683 | |
| 83 | A | C | -1.4987 | |
| 84 | N | C | -2.0265 | |
| 85 | P | C | -2.0583 | |
| 86 | A | C | -1.3478 | |
| 87 | N | C | -1.2460 | |
| 88 | D | C | -1.2223 | |
| 89 | L | C | -0.5241 | |
| 90 | C | C | 0.0000 | |
| 91 | Y | C | 0.0000 | |
| 92 | P | C | 0.0000 | |
| 93 | G | C | -0.3696 | |
| 94 | S | C | -0.4831 | |
| 95 | L | C | 0.0000 | |
| 96 | N | C | -0.9591 | |
| 97 | D | C | -0.8792 | |
| 98 | Y | C | -0.4895 | |
| 99 | E | C | -0.6390 | |
| 100 | E | C | 0.0000 | |
| 101 | L | C | 0.0000 | |
| 102 | K | C | 0.0000 | |
| 103 | H | C | 0.0000 | |
| 104 | L | C | -0.2492 | |
| 105 | L | C | 0.0000 | |
| 106 | S | C | 0.0000 | |
| 107 | R | C | -1.2009 | |
| 108 | I | C | 0.0000 | |
| 109 | N | C | -1.7248 | |
| 110 | H | C | -2.1820 | |
| 111 | F | C | 0.0000 | |
| 112 | E | C | -2.5822 | |
| 113 | K | C | -0.9943 | |
| 114 | I | C | 0.2797 | |
| 115 | L | C | 1.1664 | |
| 116 | I | C | 0.0000 | |
| 117 | I | C | 0.0000 | |
| 118 | P | C | -0.4231 | |
| 119 | K | C | -1.3056 | |
| 120 | S | C | -1.0300 | |
| 121 | S | C | -0.7690 | |
| 122 | W | C | 0.0000 | |
| 123 | P | C | -1.3085 | |
| 124 | N | C | -1.9725 | |
| 125 | H | C | 0.0000 | |
| 126 | E | C | -1.0671 | |
| 127 | T | C | -0.4631 | |
| 128 | S | C | 0.3355 | |
| 129 | L | C | 1.3589 | |
| 130 | G | C | 0.0000 | |
| 131 | V | C | 0.9691 | |
| 132 | S | C | 0.0000 | |
| 133 | A | C | -0.2567 | |
| 134 | A | C | -0.3984 | |
| 135 | C | C | 0.0000 | |
| 136 | P | C | -0.2148 | |
| 137 | Y | C | -0.2324 | |
| 138 | Q | C | -1.1765 | |
| 139 | G | C | -0.9511 | |
| 140 | A | C | -0.4711 | |
| 141 | P | C | -0.0636 | |
| 142 | S | C | 0.0948 | |
| 143 | F | C | 0.0000 | |
| 144 | F | C | 0.0000 | |
| 145 | R | C | -0.6054 | |
| 146 | N | C | 0.0000 | |
| 147 | V | C | 0.0000 | |
| 148 | V | C | 0.0000 | |
| 149 | W | C | 0.0000 | |
| 150 | L | C | 0.0000 | |
| 151 | I | C | 0.0000 | |
| 152 | K | C | -2.0719 | |
| 153 | K | C | -2.4550 | |
| 154 | N | C | -2.7571 | |
| 155 | D | C | -3.1401 | |
| 156 | T | C | -2.1419 | |
| 157 | Y | C | 0.0000 | |
| 158 | P | C | -1.0877 | |
| 159 | T | C | -0.7247 | |
| 160 | I | C | 0.0000 | |
| 161 | K | C | -1.7125 | |
| 162 | I | C | -0.5988 | |
| 163 | S | C | -0.6288 | |
| 164 | Y | C | -0.4685 | |
| 165 | N | C | -1.8760 | |
| 166 | N | C | 0.0000 | |
| 167 | T | C | -1.7628 | |
| 168 | N | C | -2.1052 | |
| 169 | R | C | -2.7089 | |
| 170 | E | C | -2.3193 | |
| 171 | D | C | -1.9656 | |
| 172 | L | C | 0.0000 | |
| 173 | L | C | 0.0000 | |
| 174 | I | C | 0.0000 | |
| 175 | L | C | 0.0000 | |
| 176 | W | C | 0.0000 | |
| 177 | G | C | 0.0000 | |
| 178 | I | C | 0.0000 | |
| 179 | H | C | 0.0000 | |
| 180 | H | C | 0.0000 | |
| 181 | S | C | 0.0000 | |
| 182 | N | C | -1.1968 | |
| 183 | N | C | -1.2996 | |
| 184 | A | C | -1.3913 | |
| 185 | E | C | -2.6489 | |
| 186 | E | C | -1.9543 | |
| 187 | Q | C | 0.0000 | |
| 188 | T | C | -2.2310 | |
| 189 | N | C | -2.4847 | |
| 190 | L | C | -1.5419 | |
| 191 | Y | C | 0.0000 | |
| 192 | K | C | -2.4681 | |
| 193 | N | C | -1.0579 | |
| 194 | P | C | -1.0294 | |
| 195 | T | C | -0.0901 | |
| 196 | T | C | 0.0000 | |
| 197 | Y | C | 0.6164 | |
| 198 | I | C | 0.0000 | |
| 199 | S | C | 0.0000 | |
| 200 | V | C | 0.0000 | |
| 201 | G | C | 0.0000 | |
| 202 | T | C | 0.0000 | |
| 203 | S | C | -0.7394 | |
| 204 | T | C | 0.0125 | |
| 205 | L | C | 0.0282 | |
| 206 | N | C | -0.4430 | |
| 207 | Q | C | -0.5905 | |
| 208 | R | C | -0.5071 | |
| 209 | L | C | 0.5057 | |
| 210 | V | C | 1.6589 | |
| 211 | P | C | 0.0000 | |
| 212 | K | C | -0.1251 | |
| 213 | I | C | -0.0059 | |
| 214 | A | C | 0.0000 | |
| 215 | T | C | -0.8355 | |
| 216 | R | C | 0.0000 | |
| 217 | S | C | -1.2115 | |
| 218 | Q | C | -1.9429 | |
| 219 | V | C | -1.3065 | |
| 220 | N | C | -1.7714 | |
| 221 | G | C | -1.6294 | |
| 222 | Q | C | -1.6586 | |
| 223 | R | C | -1.8666 | |
| 224 | G | C | 0.0000 | |
| 225 | R | C | 0.0000 | |
| 226 | M | C | 0.0000 | |
| 227 | D | C | -0.4241 | |
| 228 | F | C | 0.0000 | |
| 229 | F | C | -0.1396 | |
| 230 | W | C | 0.0000 | |
| 231 | T | C | -0.0627 | |
| 232 | I | C | -0.2329 | |
| 233 | L | C | 0.0000 | |
| 234 | K | C | -2.5666 | |
| 235 | P | C | -2.6819 | |
| 236 | D | C | -2.9308 | |
| 237 | D | C | 0.0000 | |
| 238 | A | C | 0.0000 | |
| 239 | I | C | 0.0000 | |
| 240 | H | C | -0.5715 | |
| 241 | F | C | 0.0000 | |
| 242 | E | C | -0.9656 | |
| 243 | S | C | 0.0000 | |
| 244 | N | C | -0.6846 | |
| 245 | G | C | 0.0000 | |
| 246 | N | C | 0.0000 | |
| 247 | F | C | 0.0000 | |
| 248 | I | C | 0.0000 | |
| 249 | A | C | 0.0000 | |
| 250 | P | C | 0.0000 | |
| 251 | E | C | 0.0000 | |
| 252 | Y | C | 0.6734 | |
| 253 | A | C | 0.0000 | |
| 254 | Y | C | 0.0000 | |
| 255 | K | C | -1.4765 | |
| 256 | I | C | 0.0000 | |
| 257 | V | C | -1.3033 | |
| 258 | K | C | -1.7845 | |
| 259 | K | C | -2.3684 | |
| 260 | G | C | -1.6015 | |
| 261 | D | C | -1.1876 | |
| 262 | S | C | 0.0000 | |
| 263 | T | C | 0.0000 | |
| 264 | I | C | 0.0000 | |
| 265 | M | C | 0.0000 | |
| 266 | K | C | -1.5029 | |
| 267 | S | C | -1.1505 | |
| 268 | G | C | -1.3502 | |
| 269 | V | C | -1.0224 | |
| 270 | E | C | -2.1004 | |
| 271 | Y | C | -1.2996 | |
| 272 | G | C | -1.4132 | |
| 273 | H | C | -1.7463 | |
| 274 | C | C | -1.4651 | |
| 275 | N | C | -2.5348 | |
| 276 | T | C | 0.0000 | |
| 277 | K | C | -2.0992 | |
| 278 | C | C | 0.0000 | |
| 279 | Q | C | 0.0000 | |
| 280 | T | C | 0.0000 | |
| 281 | P | C | -0.0860 | |
| 282 | V | C | -0.0656 | |
| 283 | G | C | 0.0000 | |
| 284 | A | C | 0.0000 | |
| 285 | I | C | 0.0000 | |
| 286 | N | C | -1.8724 | |
| 287 | S | C | -0.9972 | |
| 288 | S | C | -0.5827 | |
| 289 | M | C | -0.4270 | |
| 290 | P | C | 0.0000 | |
| 291 | F | C | 0.0000 | |
| 292 | H | C | 0.0000 | |
| 293 | N | C | -1.4283 | |
| 294 | I | C | -0.4848 | |
| 295 | H | C | -0.3101 | |
| 296 | P | C | -0.3373 | |
| 297 | L | C | -0.1314 | |
| 298 | T | C | 0.0000 | |
| 299 | I | C | 0.0000 | |
| 300 | G | C | 0.0000 | |
| 301 | E | C | -1.8318 | |
| 302 | C | C | 0.0000 | |
| 303 | P | C | 0.0000 | |
| 304 | K | C | -0.2710 | |
| 305 | Y | C | -0.3499 | |
| 306 | V | C | 0.0000 | |
| 307 | K | C | -2.3249 | |
| 308 | S | C | 0.0000 | |
| 309 | N | C | -2.2410 | |
| 310 | K | C | -1.7688 | |
| 311 | L | C | 0.0000 | |
| 312 | V | C | -0.8602 | |
| 313 | L | C | 0.0000 | |
| 314 | A | C | 0.0000 | |
| 315 | T | C | -0.2196 | |
| 316 | G | C | 0.0000 | |
| 317 | L | C | 0.0000 | |
| 318 | R | C | -0.8108 | |
| 319 | N | C | -0.9612 | |
| 320 | S | C | -0.3435 | |
| 321 | P | C | -0.8167 | |
| 322 | L | C | -0.5124 | |
| 323 | R | C | -2.4871 | |
| 324 | E | C | -2.8389 | |
| 325 | T | C | -2.0700 | |
| 326 | R | C | -2.0529 | |
| 327 | G | C | -0.2423 | |
| 328 | L | C | 1.5659 | |
| 329 | F | C | 2.2011 | |
| 330 | G | C | 0.7333 | |
| 331 | A | C | 0.3550 | |
| 332 | I | C | 0.0000 | |
| 333 | A | C | 0.0000 | |
| 334 | G | C | -0.4946 | |
| 335 | F | C | -0.4736 | |
| 336 | I | C | 0.0000 | |
| 337 | E | C | -0.4728 | |
| 338 | G | C | -0.2753 | |
| 339 | G | C | 0.0000 | |
| 340 | W | C | 0.0000 | |
| 341 | Q | C | -0.9844 | |
| 342 | G | C | -0.6655 | |
| 343 | M | C | 0.0000 | |
| 344 | V | C | 0.5776 | |
| 345 | D | C | -1.1542 | |
| 346 | G | C | -1.0209 | |
| 347 | W | C | -0.2309 | |
| 348 | Y | C | 0.0000 | |
| 349 | G | C | 0.0000 | |
| 350 | Y | C | 0.0000 | |
| 351 | H | C | -0.0896 | |
| 352 | H | C | -0.7795 | |
| 353 | S | C | -1.5240 | |
| 354 | N | C | -2.6502 | |
| 355 | E | C | -3.2338 | |
| 356 | Q | C | -2.6900 | |
| 357 | G | C | -1.8607 | |
| 358 | S | C | -1.0986 | |
| 359 | G | C | -0.0731 | |
| 360 | Y | C | 0.3605 | |
| 361 | A | C | -0.2763 | |
| 362 | A | C | -0.8468 | |
| 363 | D | C | 0.0000 | |
| 364 | K | C | -3.5767 | |
| 365 | E | C | -3.1659 | |
| 366 | S | C | -2.4140 | |
| 367 | T | C | 0.0000 | |
| 368 | Q | C | -3.1911 | |
| 369 | K | C | -3.1872 | |
| 370 | A | C | 0.0000 | |
| 371 | I | C | -1.2108 | |
| 372 | D | C | -2.4785 | |
| 373 | G | C | 0.0000 | |
| 374 | V | C | 0.0000 | |
| 375 | T | C | -1.0365 | |
| 376 | N | C | -1.5131 | |
| 377 | K | C | 0.0000 | |
| 378 | V | C | 0.0000 | |
| 379 | N | C | -1.4692 | |
| 380 | S | C | -1.4350 | |
| 381 | I | C | 0.0000 | |
| 382 | I | C | -1.2048 | |
| 383 | D | C | -2.4694 | |
| 384 | K | C | -1.8557 | |
| 385 | M | C | 0.0000 | |
| 386 | N | C | -2.3810 | |
| 387 | T | C | -1.7654 | |
| 388 | Q | C | -1.4658 | |
| 389 | F | C | -0.4810 | |
| 390 | E | C | -0.8993 | |
| 391 | A | C | -0.5336 | |
| 392 | V | C | 0.0000 | |
| 393 | G | C | -0.8874 | |
| 394 | R | C | -1.8194 | |
| 395 | E | C | 0.0000 | |
| 396 | F | C | -1.0206 | |
| 397 | N | C | -1.2754 | |
| 398 | N | C | -1.3913 | |
| 399 | L | C | -0.5659 | |
| 400 | E | C | -0.9986 | |
| 401 | R | C | -1.2900 | |
| 402 | R | C | -0.9888 | |
| 403 | I | C | -0.7714 | |
| 404 | E | C | -1.8117 | |
| 405 | N | C | -1.2755 | |
| 406 | L | C | 0.0000 | |
| 407 | N | C | 0.0000 | |
| 408 | K | C | -1.7214 | |
| 409 | K | C | -1.1832 | |
| 410 | M | C | 0.0000 | |
| 411 | E | C | -0.8300 | |
| 412 | D | C | -1.0527 | |
| 413 | G | C | -0.6546 | |
| 414 | F | C | -0.1581 | |
| 415 | L | C | -0.5328 | |
| 416 | D | C | -0.9227 | |
| 417 | V | C | 0.0000 | |
| 418 | W | C | 0.0000 | |
| 419 | T | C | 0.0000 | |
| 420 | Y | C | 0.0000 | |
| 421 | N | C | -0.4008 | |
| 422 | A | C | 0.0000 | |
| 423 | E | C | -0.8138 | |
| 424 | L | C | 0.0000 | |
| 425 | L | C | 0.0000 | |
| 426 | V | C | 0.0000 | |
| 427 | L | C | 0.0000 | |
| 428 | M | C | 0.0000 | |
| 429 | E | C | 0.0000 | |
| 430 | N | C | 0.0000 | |
| 431 | E | C | -0.9531 | |
| 432 | R | C | -1.0148 | |
| 433 | T | C | 0.0000 | |
| 434 | L | C | 0.0000 | |
| 435 | D | C | -1.9315 | |
| 436 | F | C | -0.8103 | |
| 437 | H | C | 0.0000 | |
| 438 | D | C | -1.2423 | |
| 439 | S | C | -0.8816 | |
| 440 | N | C | 0.0000 | |
| 441 | V | C | 0.0000 | |
| 442 | K | C | -0.9670 | |
| 443 | N | C | -1.1620 | |
| 444 | L | C | 0.0000 | |
| 445 | Y | C | 0.0000 | |
| 446 | N | C | -1.3149 | |
| 447 | K | C | -1.3388 | |
| 448 | V | C | 0.0000 | |
| 449 | R | C | -1.1660 | |
| 450 | L | C | 0.0000 | |
| 451 | Q | C | -1.1344 | |
| 452 | L | C | 0.0000 | |
| 453 | R | C | -1.0461 | |
| 454 | D | C | -1.1197 | |
| 455 | N | C | 0.0000 | |
| 456 | A | C | 0.0000 | |
| 457 | K | C | -1.0382 | |
| 458 | E | C | -0.8949 | |
| 459 | L | C | -0.4031 | |
| 460 | G | C | -0.7383 | |
| 461 | N | C | -1.0221 | |
| 462 | G | C | 0.0000 | |
| 463 | C | C | -0.4910 | |
| 464 | F | C | 0.0000 | |
| 465 | E | C | -1.2086 | |
| 466 | F | C | 0.0000 | |
| 467 | Y | C | -1.1710 | |
| 468 | H | C | 0.0000 | |
| 469 | K | C | -2.7011 | |
| 470 | C | C | 0.0000 | |
| 471 | D | C | -3.1668 | |
| 472 | N | C | -3.0126 | |
| 473 | E | C | -2.8761 | |
| 474 | C | C | 0.0000 | |
| 475 | M | C | 0.0000 | |
| 476 | E | C | -2.7298 | |
| 477 | S | C | -2.2917 | |
| 478 | V | C | 0.0000 | |
| 479 | R | C | -1.8642 | |
| 480 | N | C | -2.3413 | |
| 481 | G | C | -1.6561 | |
| 482 | T | C | -1.3643 | |
| 483 | Y | C | 0.0000 | |
| 484 | D | C | -2.1726 | |
| 485 | Y | C | -1.4439 | |
| 486 | P | C | -1.6622 | |
| 487 | Q | C | -2.2369 | |
| 488 | Y | C | -1.9749 | |
| 489 | S | C | -2.0075 | |
| 490 | E | C | -2.7211 | |
| 491 | E | C | -2.7389 | |
| 492 | A | C | 0.0000 | |
| 493 | R | C | -1.5745 | |
| 494 | L | C | -1.1435 | |
| 495 | K | C | -1.5963 | |
| 496 | R | C | -1.1843 | |
| 497 | E | C | -1.2606 | |
| 498 | E | C | -1.6493 | |
| 499 | I | C | 0.6573 | |
| 500 | S | C | -0.5089 | |
| 501 | G | C | -1.1849 | |
| 502 | V | C | -1.4958 | |
| 503 | K | C | -2.3687 | |
| 504 | L | C | -1.6246 | |
| 505 | E | C | -1.9448 | |
| 506 | S | C | -0.6633 | |
| 507 | I | C | 1.1736 | |
| 508 | G | C | 0.3905 | |
| 509 | T | C | 0.5285 | |
| 510 | Y | C | 0.8431 | |
| 511 | Q | C | -0.6234 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.6059 | 4.5665 | View | CSV | PDB |
| 4.5 | -0.6639 | 4.5514 | View | CSV | PDB |
| 5.0 | -0.733 | 4.5326 | View | CSV | PDB |
| 5.5 | -0.8003 | 4.5133 | View | CSV | PDB |
| 6.0 | -0.8519 | 4.4964 | View | CSV | PDB |
| 6.5 | -0.8778 | 4.4848 | View | CSV | PDB |
| 7.0 | -0.8787 | 4.479 | View | CSV | PDB |
| 7.5 | -0.8636 | 4.4766 | View | CSV | PDB |
| 8.0 | -0.8403 | 4.4758 | View | CSV | PDB |
| 8.5 | -0.8108 | 4.4756 | View | CSV | PDB |
| 9.0 | -0.7745 | 4.4755 | View | CSV | PDB |
ALA alanine
ARG arginine
ASN asparagine
ASP aspartic acid
CYS cysteine
GLN glutamine
GLU glutamic acid
GLY glycine
HIS histidine
ILE isoleucine
LEU leucine
LYS lysine
MET methionine
PHE phenylalanine
PRO proline
SER serine
THR threonine
TRP tryptophan
TYR tyrosine
VAL valine