| Chain sequence(s) |
A: GPSAGPVQGLQRLLEQAKSPGELLRWLGQNPSKVRAHHYSVALRRLGQLLGSRPRPPPVEQVTLQDLSQLIIRNCPSFDIHTIHVCLHLAVLLGFPSDGPLVCALEQERRLRLPPKPPPPLQPLLRGGQGLEAALSCPRFLRYPRQHLISSLAEARPEELTPHVMVLLAQHLARHRLREPQLLEAIAHFLVVQETQLSSKVVQKLVLPFGRLNYLPLEQQFMPCLERILAREAGVAPLATVNILMSLCQLRCLPFRALHFVFSPGFINYISGTPHALIVRRYLSLLDTAVELELPGYRGPRLPRRQQVPIFPQPLITDRARCKYSHKDIVAEGLRQLLGEEKYRQDLTVPPGYCTDFLLCASSSGAVLPVRTQDPFLPYPPRSCPQGQAASSATTRDPAQRVVLVLRERWHFCRDGRVLLGSRALRERHLGLMGYQLLPLPFEELESQRGLPQLKSYLRQKLQALGLRWGPEGG
input PDB |
| Selected Chain(s) | A |
| 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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:12:41)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/9128dd11e8574d4/tmp/folded.pdb (00:12:41)
[INFO] Main: Simulation completed successfully. (00:18:46)
|
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 | G | A | -0.6362 | |
| 2 | P | A | -0.5897 | |
| 3 | S | A | -0.5681 | |
| 4 | A | A | -0.4716 | |
| 5 | G | A | -0.4527 | |
| 6 | P | A | -0.7234 | |
| 7 | V | A | -1.0145 | |
| 8 | Q | A | -1.0702 | |
| 9 | G | A | -1.0387 | |
| 10 | L | A | -1.3010 | |
| 11 | Q | A | -1.7914 | |
| 12 | R | A | -2.2615 | |
| 13 | L | A | -1.2174 | |
| 14 | L | A | 0.0000 | |
| 15 | E | A | -3.0417 | |
| 16 | Q | A | -2.5937 | |
| 17 | A | A | 0.0000 | |
| 18 | K | A | -2.3892 | |
| 19 | S | A | -1.5057 | |
| 20 | P | A | 0.0000 | |
| 21 | G | A | -0.7874 | |
| 22 | E | A | -1.3823 | |
| 23 | L | A | 0.0000 | |
| 24 | L | A | -1.0437 | |
| 25 | R | A | -1.9889 | |
| 26 | W | A | -1.0617 | |
| 27 | L | A | 0.0000 | |
| 28 | G | A | -1.7563 | |
| 29 | Q | A | -2.2748 | |
| 30 | N | A | -2.0957 | |
| 31 | P | A | -1.7118 | |
| 32 | S | A | -1.6209 | |
| 33 | K | A | -2.2442 | |
| 34 | V | A | -1.8698 | |
| 35 | R | A | -2.3246 | |
| 36 | A | A | -1.5443 | |
| 37 | H | A | -1.2427 | |
| 38 | H | A | 0.0000 | |
| 39 | Y | A | 0.0000 | |
| 40 | S | A | -0.7777 | |
| 41 | V | A | -1.1975 | |
| 42 | A | A | 0.0000 | |
| 43 | L | A | 0.0000 | |
| 44 | R | A | -2.2629 | |
| 45 | R | A | -2.3290 | |
| 46 | L | A | 0.0000 | |
| 47 | G | A | -1.1870 | |
| 48 | Q | A | -1.9770 | |
| 49 | L | A | -1.3341 | |
| 50 | L | A | -1.1500 | |
| 51 | G | A | -1.4163 | |
| 52 | S | A | -1.6038 | |
| 53 | R | A | -2.6134 | |
| 54 | P | A | -2.1197 | |
| 55 | R | A | -2.7951 | |
| 56 | P | A | -1.6145 | |
| 57 | P | A | -0.5677 | |
| 58 | P | A | 0.2013 | |
| 59 | V | A | 1.6017 | |
| 60 | E | A | -0.1938 | |
| 61 | Q | A | -0.7596 | |
| 62 | V | A | 0.7998 | |
| 63 | T | A | -0.2438 | |
| 64 | L | A | 0.0000 | |
| 65 | Q | A | -1.7011 | |
| 66 | D | A | -1.7484 | |
| 67 | L | A | 0.0000 | |
| 68 | S | A | 0.0000 | |
| 69 | Q | A | -1.7686 | |
| 70 | L | A | -1.2380 | |
| 71 | I | A | 0.0000 | |
| 72 | I | A | -1.0083 | |
| 73 | R | A | -2.0438 | |
| 74 | N | A | -1.5582 | |
| 75 | C | A | 0.0000 | |
| 76 | P | A | -1.1048 | |
| 77 | S | A | -1.2792 | |
| 78 | F | A | 0.0000 | |
| 79 | D | A | -1.8205 | |
| 80 | I | A | -0.4770 | |
| 81 | H | A | -0.7230 | |
| 82 | T | A | 0.0000 | |
| 83 | I | A | 0.0000 | |
| 84 | H | A | -0.6856 | |
| 85 | V | A | -0.3508 | |
| 86 | C | A | 0.0000 | |
| 87 | L | A | -0.1113 | |
| 88 | H | A | -0.0218 | |
| 89 | L | A | -0.0809 | |
| 90 | A | A | 0.0000 | |
| 91 | V | A | -0.1557 | |
| 92 | L | A | -0.5037 | |
| 93 | L | A | -0.3182 | |
| 94 | G | A | -0.5840 | |
| 95 | F | A | -0.3414 | |
| 96 | P | A | -1.0017 | |
| 97 | S | A | -1.1827 | |
| 98 | D | A | -1.8893 | |
| 99 | G | A | 0.0000 | |
| 100 | P | A | -0.8333 | |
| 101 | L | A | 0.0000 | |
| 102 | V | A | 0.0000 | |
| 103 | C | A | -0.9481 | |
| 104 | A | A | -1.3255 | |
| 105 | L | A | 0.0000 | |
| 106 | E | A | -2.1836 | |
| 107 | Q | A | -2.0603 | |
| 108 | E | A | -1.5650 | |
| 109 | R | A | -1.9557 | |
| 110 | R | A | -2.0667 | |
| 111 | L | A | -0.1451 | |
| 112 | R | A | -0.8353 | |
| 113 | L | A | -0.4020 | |
| 114 | P | A | -0.6638 | |
| 115 | P | A | -1.1872 | |
| 116 | K | A | -2.0027 | |
| 117 | P | A | -1.3511 | |
| 118 | P | A | -0.7042 | |
| 119 | P | A | -0.4802 | |
| 120 | P | A | 0.1371 | |
| 121 | L | A | 1.3070 | |
| 122 | Q | A | 0.6362 | |
| 123 | P | A | 0.5459 | |
| 124 | L | A | 1.0622 | |
| 125 | L | A | -0.6468 | |
| 126 | R | A | -1.9220 | |
| 127 | G | A | 0.0000 | |
| 128 | G | A | 0.0000 | |
| 129 | Q | A | -1.9522 | |
| 130 | G | A | -1.2631 | |
| 131 | L | A | 0.0000 | |
| 132 | E | A | -1.3671 | |
| 133 | A | A | -0.6360 | |
| 134 | A | A | 0.0000 | |
| 135 | L | A | -0.2922 | |
| 136 | S | A | -0.4903 | |
| 137 | C | A | -0.4444 | |
| 138 | P | A | -0.8265 | |
| 139 | R | A | -1.5325 | |
| 140 | F | A | 0.0000 | |
| 141 | L | A | 0.4055 | |
| 142 | R | A | -0.8686 | |
| 143 | Y | A | -0.7134 | |
| 144 | P | A | -1.2096 | |
| 145 | R | A | -2.2648 | |
| 146 | Q | A | -2.0934 | |
| 147 | H | A | -1.0991 | |
| 148 | L | A | 0.0000 | |
| 149 | I | A | -1.0164 | |
| 150 | S | A | -1.2167 | |
| 151 | S | A | 0.0000 | |
| 152 | L | A | 0.0000 | |
| 153 | A | A | -1.2225 | |
| 154 | E | A | -2.5497 | |
| 155 | A | A | -2.6394 | |
| 156 | R | A | -3.0985 | |
| 157 | P | A | -2.3060 | |
| 158 | E | A | -2.7178 | |
| 159 | E | A | -2.3326 | |
| 160 | L | A | -1.5030 | |
| 161 | T | A | -1.1279 | |
| 162 | P | A | -0.6339 | |
| 163 | H | A | -0.9433 | |
| 164 | V | A | 0.0000 | |
| 165 | M | A | 0.0000 | |
| 166 | V | A | -0.2175 | |
| 167 | L | A | -0.2326 | |
| 168 | L | A | 0.0000 | |
| 169 | A | A | 0.0000 | |
| 170 | Q | A | -0.7376 | |
| 171 | H | A | -0.6264 | |
| 172 | L | A | 0.0000 | |
| 173 | A | A | 0.0000 | |
| 174 | R | A | -2.1938 | |
| 175 | H | A | -1.5263 | |
| 176 | R | A | -2.0735 | |
| 177 | L | A | -1.7964 | |
| 178 | R | A | -1.5692 | |
| 179 | E | A | 0.0000 | |
| 180 | P | A | -0.6008 | |
| 181 | Q | A | -1.2639 | |
| 182 | L | A | 0.0000 | |
| 183 | L | A | 0.0000 | |
| 184 | E | A | 0.0000 | |
| 185 | A | A | -0.4515 | |
| 186 | I | A | 0.0000 | |
| 187 | A | A | 0.0000 | |
| 188 | H | A | -0.1794 | |
| 189 | F | A | 0.0000 | |
| 190 | L | A | 0.0000 | |
| 191 | V | A | 0.4902 | |
| 192 | V | A | 1.3015 | |
| 193 | Q | A | -0.0501 | |
| 194 | E | A | -0.3652 | |
| 195 | T | A | -0.8102 | |
| 196 | Q | A | -1.1957 | |
| 197 | L | A | 0.0000 | |
| 198 | S | A | -0.8381 | |
| 199 | S | A | 0.0000 | |
| 200 | K | A | -1.6213 | |
| 201 | V | A | -1.1004 | |
| 202 | V | A | 0.0000 | |
| 203 | Q | A | -0.9136 | |
| 204 | K | A | -0.9482 | |
| 205 | L | A | 0.0000 | |
| 206 | V | A | 0.0000 | |
| 207 | L | A | -0.3207 | |
| 208 | P | A | 0.0000 | |
| 209 | F | A | 0.0000 | |
| 210 | G | A | 0.0000 | |
| 211 | R | A | -1.2198 | |
| 212 | L | A | 0.0000 | |
| 213 | N | A | -0.5468 | |
| 214 | Y | A | 0.3278 | |
| 215 | L | A | 0.9756 | |
| 216 | P | A | 0.0000 | |
| 217 | L | A | 1.1330 | |
| 218 | E | A | -0.2209 | |
| 219 | Q | A | -1.1681 | |
| 220 | Q | A | -0.8396 | |
| 221 | F | A | 0.0000 | |
| 222 | M | A | -0.4035 | |
| 223 | P | A | -0.7799 | |
| 224 | C | A | 0.0000 | |
| 225 | L | A | 0.0000 | |
| 226 | E | A | -1.3576 | |
| 227 | R | A | -1.8307 | |
| 228 | I | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | A | A | -1.4006 | |
| 231 | R | A | -1.5634 | |
| 232 | E | A | -0.7035 | |
| 233 | A | A | 0.0000 | |
| 234 | G | A | 0.4311 | |
| 235 | V | A | 1.1689 | |
| 236 | A | A | 0.4305 | |
| 237 | P | A | 0.2337 | |
| 238 | L | A | 0.0415 | |
| 239 | A | A | 0.0000 | |
| 240 | T | A | 0.0000 | |
| 241 | V | A | 0.0000 | |
| 242 | N | A | -0.5066 | |
| 243 | I | A | 0.0000 | |
| 244 | L | A | 0.0000 | |
| 245 | M | A | 0.0000 | |
| 246 | S | A | 0.0000 | |
| 247 | L | A | 0.0000 | |
| 248 | C | A | 0.0000 | |
| 249 | Q | A | -0.8816 | |
| 250 | L | A | -0.7155 | |
| 251 | R | A | -1.5835 | |
| 252 | C | A | -0.3020 | |
| 253 | L | A | -0.1683 | |
| 254 | P | A | 0.0000 | |
| 255 | F | A | -0.0080 | |
| 256 | R | A | -1.5009 | |
| 257 | A | A | 0.0000 | |
| 258 | L | A | 0.0000 | |
| 259 | H | A | -1.2563 | |
| 260 | F | A | -0.0001 | |
| 261 | V | A | 0.0000 | |
| 262 | F | A | 0.0000 | |
| 263 | S | A | -0.5939 | |
| 264 | P | A | -0.6900 | |
| 265 | G | A | -0.6852 | |
| 266 | F | A | 0.0000 | |
| 267 | I | A | 0.0000 | |
| 268 | N | A | -1.2347 | |
| 269 | Y | A | -0.1459 | |
| 270 | I | A | 0.0000 | |
| 271 | S | A | -0.5362 | |
| 272 | G | A | -0.7226 | |
| 273 | T | A | -0.3580 | |
| 274 | P | A | -0.3787 | |
| 275 | H | A | -0.2354 | |
| 276 | A | A | 0.2094 | |
| 277 | L | A | 1.3535 | |
| 278 | I | A | 0.8977 | |
| 279 | V | A | 0.0000 | |
| 280 | R | A | 0.0974 | |
| 281 | R | A | 0.1495 | |
| 282 | Y | A | 0.3385 | |
| 283 | L | A | 0.0000 | |
| 284 | S | A | 0.0000 | |
| 285 | L | A | 0.0000 | |
| 286 | L | A | 0.0000 | |
| 287 | D | A | 0.0000 | |
| 288 | T | A | 0.0000 | |
| 289 | A | A | 0.0000 | |
| 290 | V | A | 0.0000 | |
| 291 | E | A | -0.6096 | |
| 292 | L | A | 0.0000 | |
| 293 | E | A | 0.0000 | |
| 294 | L | A | -0.4564 | |
| 295 | P | A | -0.8061 | |
| 296 | G | A | -0.9205 | |
| 297 | Y | A | 0.0000 | |
| 298 | R | A | -2.1054 | |
| 299 | G | A | -1.4941 | |
| 300 | P | A | -1.0795 | |
| 301 | R | A | -1.5922 | |
| 302 | L | A | 0.0000 | |
| 303 | P | A | -1.9038 | |
| 304 | R | A | -3.0037 | |
| 305 | R | A | -2.9097 | |
| 306 | Q | A | -1.7943 | |
| 307 | Q | A | -1.7028 | |
| 308 | V | A | -0.4891 | |
| 309 | P | A | -0.4272 | |
| 310 | I | A | 0.0000 | |
| 311 | F | A | 0.0175 | |
| 312 | P | A | -0.5629 | |
| 313 | Q | A | -0.8133 | |
| 314 | P | A | -0.2241 | |
| 315 | L | A | 1.1150 | |
| 316 | I | A | 1.3402 | |
| 317 | T | A | 0.2571 | |
| 318 | D | A | -0.8256 | |
| 319 | R | A | -1.7243 | |
| 320 | A | A | -1.1098 | |
| 321 | R | A | -1.8141 | |
| 322 | C | A | -1.7055 | |
| 323 | K | A | -2.2906 | |
| 324 | Y | A | -1.2605 | |
| 325 | S | A | 0.0000 | |
| 326 | H | A | -0.8521 | |
| 327 | K | A | -1.3243 | |
| 328 | D | A | -1.9943 | |
| 329 | I | A | -1.1298 | |
| 330 | V | A | 0.0000 | |
| 331 | A | A | -1.6577 | |
| 332 | E | A | -1.6097 | |
| 333 | G | A | 0.0000 | |
| 334 | L | A | 0.0000 | |
| 335 | R | A | -2.3008 | |
| 336 | Q | A | -1.2835 | |
| 337 | L | A | -1.0662 | |
| 338 | L | A | 0.0000 | |
| 339 | G | A | -2.1992 | |
| 340 | E | A | -3.5550 | |
| 341 | E | A | -3.5319 | |
| 342 | K | A | -2.3922 | |
| 343 | Y | A | 0.0000 | |
| 344 | R | A | -2.8843 | |
| 345 | Q | A | -2.2431 | |
| 346 | D | A | -1.8261 | |
| 347 | L | A | -0.9456 | |
| 348 | T | A | -0.5497 | |
| 349 | V | A | 0.0000 | |
| 350 | P | A | 0.0963 | |
| 351 | P | A | -0.0851 | |
| 352 | G | A | 0.0000 | |
| 353 | Y | A | 0.0000 | |
| 354 | C | A | -0.3767 | |
| 355 | T | A | 0.0000 | |
| 356 | D | A | -1.0939 | |
| 357 | F | A | 0.0000 | |
| 358 | L | A | 0.0000 | |
| 359 | L | A | 0.0000 | |
| 360 | C | A | 0.0000 | |
| 361 | A | A | 0.0000 | |
| 362 | S | A | -1.2095 | |
| 363 | S | A | -1.1878 | |
| 364 | S | A | -0.8694 | |
| 365 | G | A | -0.7400 | |
| 366 | A | A | -0.7867 | |
| 367 | V | A | 0.0000 | |
| 368 | L | A | -0.6106 | |
| 369 | P | A | -1.6879 | |
| 370 | V | A | 0.0000 | |
| 371 | R | A | -2.8628 | |
| 372 | T | A | -1.6855 | |
| 373 | Q | A | -1.7066 | |
| 374 | D | A | -2.0348 | |
| 375 | P | A | -1.1413 | |
| 376 | F | A | 0.2163 | |
| 377 | L | A | -0.2121 | |
| 378 | P | A | -0.3457 | |
| 379 | Y | A | -0.2818 | |
| 380 | P | A | -0.6561 | |
| 381 | P | A | -0.9111 | |
| 382 | R | A | -1.8110 | |
| 383 | S | A | -1.0473 | |
| 384 | C | A | -0.6550 | |
| 385 | P | A | -1.2076 | |
| 386 | Q | A | -1.6467 | |
| 387 | G | A | -1.5608 | |
| 388 | Q | A | -1.6373 | |
| 389 | A | A | -0.7979 | |
| 390 | A | A | -0.4637 | |
| 391 | S | A | -0.4229 | |
| 392 | S | A | -0.2918 | |
| 393 | A | A | -0.4134 | |
| 394 | T | A | -0.9159 | |
| 395 | T | A | -1.5212 | |
| 396 | R | A | -2.8634 | |
| 397 | D | A | -3.0065 | |
| 398 | P | A | -1.8958 | |
| 399 | A | A | -1.6072 | |
| 400 | Q | A | -1.1884 | |
| 401 | R | A | -0.8197 | |
| 402 | V | A | 0.0000 | |
| 403 | V | A | 0.0000 | |
| 404 | L | A | 0.0000 | |
| 405 | V | A | 0.0000 | |
| 406 | L | A | 0.0000 | |
| 407 | R | A | -0.8919 | |
| 408 | E | A | 0.0000 | |
| 409 | R | A | -2.2255 | |
| 410 | W | A | -1.1607 | |
| 411 | H | A | 0.0000 | |
| 412 | F | A | 0.0000 | |
| 413 | C | A | 0.0000 | |
| 414 | R | A | -3.1919 | |
| 415 | D | A | -3.0978 | |
| 416 | G | A | -2.4119 | |
| 417 | R | A | -2.5113 | |
| 418 | V | A | -1.0047 | |
| 419 | L | A | -0.7844 | |
| 420 | L | A | 0.0000 | |
| 421 | G | A | 0.0000 | |
| 422 | S | A | -0.6846 | |
| 423 | R | A | -0.6990 | |
| 424 | A | A | -0.4156 | |
| 425 | L | A | 0.0000 | |
| 426 | R | A | 0.0000 | |
| 427 | E | A | 0.0000 | |
| 428 | R | A | -0.3811 | |
| 429 | H | A | 0.0000 | |
| 430 | L | A | 0.0000 | |
| 431 | G | A | -0.2268 | |
| 432 | L | A | 0.4064 | |
| 433 | M | A | 0.0000 | |
| 434 | G | A | -0.4180 | |
| 435 | Y | A | 0.0000 | |
| 436 | Q | A | -0.6481 | |
| 437 | L | A | -0.2070 | |
| 438 | L | A | 0.0000 | |
| 439 | P | A | -0.1538 | |
| 440 | L | A | 0.0000 | |
| 441 | P | A | -1.0730 | |
| 442 | F | A | -1.1599 | |
| 443 | E | A | -1.3922 | |
| 444 | E | A | -1.2959 | |
| 445 | L | A | 0.0000 | |
| 446 | E | A | -1.6597 | |
| 447 | S | A | -1.5825 | |
| 448 | Q | A | -1.9270 | |
| 449 | R | A | -2.2824 | |
| 450 | G | A | 0.0000 | |
| 451 | L | A | -0.8978 | |
| 452 | P | A | -1.1836 | |
| 453 | Q | A | -1.7926 | |
| 454 | L | A | 0.0000 | |
| 455 | K | A | -1.4958 | |
| 456 | S | A | -1.5013 | |
| 457 | Y | A | -1.4541 | |
| 458 | L | A | 0.0000 | |
| 459 | R | A | -2.5599 | |
| 460 | Q | A | -2.1659 | |
| 461 | K | A | -1.3448 | |
| 462 | L | A | 0.0000 | |
| 463 | Q | A | -1.5887 | |
| 464 | A | A | -0.7184 | |
| 465 | L | A | -0.0784 | |
| 466 | G | A | -0.6315 | |
| 467 | L | A | 0.0000 | |
| 468 | R | A | -2.2094 | |
| 469 | W | A | 0.0000 | |
| 470 | G | A | -1.5310 | |
| 471 | P | A | -1.6093 | |
| 472 | E | A | -2.4169 | |
| 473 | G | A | -1.9158 | |
| 474 | G | A | -1.9875 |
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 | -0.7077 | 3.5522 | View | CSV | PDB |
| 4.5 | -0.7407 | 3.5522 | View | CSV | PDB |
| 5.0 | -0.7784 | 3.5522 | View | CSV | PDB |
| 5.5 | -0.8149 | 3.5522 | View | CSV | PDB |
| 6.0 | -0.8465 | 3.5522 | View | CSV | PDB |
| 6.5 | -0.8706 | 3.5522 | View | CSV | PDB |
| 7.0 | -0.8854 | 3.5522 | View | CSV | PDB |
| 7.5 | -0.8923 | 3.5521 | View | CSV | PDB |
| 8.0 | -0.8938 | 3.5521 | View | CSV | PDB |
| 8.5 | -0.8906 | 3.612 | View | CSV | PDB |
| 9.0 | -0.8823 | 3.7321 | 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