| Chain sequence(s) |
A: MEATILTVHWHNDNQPIYSVDFQPEQSGLVNSSPTKSAESTRLATGGGDNNIRIWKITSSNSVEYMSTLQKHSQAVNAVRFNPRGDILASAGDDGTLLLWKKSENIIKTLESEEDEDLKESWQVVGTIRSSTAEIMDICWSPNGEQIVTGSMDNILRVYQLEFSPGKITGTFIRSFSDHTHYIQGVFWDPLNKFIVSQSADRSVNVYQILPSESNSIEINFRHKFQKFGNLYLYYPETLQSFFRRLAFSPDGSILVTPAGLEETSSNETLNNVLYIYSRASLFTSPIYKITGLSKPAIAVSFNPVKYKLDGPSTLKLPYKLVFAVATQDGVVLYSTQDNFKPLGLVSNLHYSSITDLKWTVDGSRVIISSTDGFCSTINFPGSAFGERYIGVPHDNDILSGEILQAKTELKAEPVPSSEIPNEKLPNLKSDNSKTSIPTIDLFFDKNQKVKKRITPTLIL
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 (00:02:37)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/13a2a6342b9f05d/tmp/folded.pdb (00:02:37)
[INFO] Main: Simulation completed successfully. (00:04:52)
|
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 | M | A | -0.0341 | |
| 2 | E | A | -1.7952 | |
| 3 | A | A | -0.9808 | |
| 4 | T | A | -0.3648 | |
| 5 | I | A | 0.5352 | |
| 6 | L | A | 0.0000 | |
| 7 | T | A | 0.0064 | |
| 8 | V | A | 0.0133 | |
| 9 | H | A | -1.3859 | |
| 10 | W | A | 0.0000 | |
| 11 | H | A | 0.0000 | |
| 12 | N | A | -2.8290 | |
| 13 | D | A | -3.1002 | |
| 14 | N | A | -2.3616 | |
| 15 | Q | A | -1.9582 | |
| 16 | P | A | -0.8172 | |
| 17 | I | A | 0.0000 | |
| 18 | Y | A | 0.2343 | |
| 19 | S | A | 0.0000 | |
| 20 | V | A | 0.0000 | |
| 21 | D | A | 0.0000 | |
| 22 | F | A | 0.0000 | |
| 23 | Q | A | -1.2073 | |
| 24 | P | A | -1.7748 | |
| 25 | E | A | -3.0207 | |
| 26 | Q | A | -2.3949 | |
| 27 | S | A | -1.0651 | |
| 28 | G | A | -0.2497 | |
| 29 | L | A | 1.2058 | |
| 30 | V | A | 1.5120 | |
| 31 | N | A | -0.1726 | |
| 32 | S | A | -0.4763 | |
| 33 | S | A | -0.8565 | |
| 34 | P | A | -1.0678 | |
| 35 | T | A | -1.1661 | |
| 36 | K | A | -2.3293 | |
| 37 | S | A | -1.5966 | |
| 38 | A | A | -1.5631 | |
| 39 | E | A | -2.5914 | |
| 40 | S | A | -1.2757 | |
| 41 | T | A | -1.2250 | |
| 42 | R | A | -1.1477 | |
| 43 | L | A | 0.0000 | |
| 44 | A | A | 0.0000 | |
| 45 | T | A | 0.0000 | |
| 46 | G | A | 0.0000 | |
| 47 | G | A | 0.0000 | |
| 48 | G | A | -1.2055 | |
| 49 | D | A | -1.6890 | |
| 50 | N | A | -1.9321 | |
| 51 | N | A | 0.0000 | |
| 52 | I | A | 0.0000 | |
| 53 | R | A | 0.0000 | |
| 54 | I | A | 0.0000 | |
| 55 | W | A | 0.0000 | |
| 56 | K | A | -1.1916 | |
| 57 | I | A | 0.0000 | |
| 58 | T | A | -0.9517 | |
| 59 | S | A | -0.7781 | |
| 60 | S | A | -1.0955 | |
| 61 | N | A | -1.5468 | |
| 62 | S | A | -0.8687 | |
| 63 | V | A | -0.6951 | |
| 64 | E | A | -0.9683 | |
| 65 | Y | A | -0.7916 | |
| 66 | M | A | -0.7348 | |
| 67 | S | A | 0.0000 | |
| 68 | T | A | -0.5943 | |
| 69 | L | A | 0.0000 | |
| 70 | Q | A | -2.2763 | |
| 71 | K | A | -2.6551 | |
| 72 | H | A | 0.0000 | |
| 73 | S | A | -1.7099 | |
| 74 | Q | A | -2.0659 | |
| 75 | A | A | -1.2472 | |
| 76 | V | A | 0.0000 | |
| 77 | N | A | 0.0000 | |
| 78 | A | A | 0.0000 | |
| 79 | V | A | 0.0000 | |
| 80 | R | A | -0.2369 | |
| 81 | F | A | 0.0000 | |
| 82 | N | A | 0.0000 | |
| 83 | P | A | -1.5597 | |
| 84 | R | A | -2.3995 | |
| 85 | G | A | 0.0000 | |
| 86 | D | A | -2.1555 | |
| 87 | I | A | 0.0000 | |
| 88 | L | A | 0.0000 | |
| 89 | A | A | 0.0000 | |
| 90 | S | A | 0.0000 | |
| 91 | A | A | 0.0000 | |
| 92 | G | A | 0.0000 | |
| 93 | D | A | -1.5765 | |
| 94 | D | A | -1.6236 | |
| 95 | G | A | 0.0000 | |
| 96 | T | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | L | A | 0.0000 | |
| 99 | L | A | 0.0000 | |
| 100 | W | A | 0.0000 | |
| 101 | K | A | -2.2637 | |
| 102 | K | A | -1.9234 | |
| 103 | S | A | -1.4853 | |
| 104 | E | A | -2.0987 | |
| 105 | N | A | -1.1188 | |
| 106 | I | A | 0.9002 | |
| 107 | I | A | 1.2366 | |
| 108 | K | A | -0.7971 | |
| 109 | T | A | -0.4870 | |
| 110 | L | A | -0.1182 | |
| 111 | E | A | -1.9518 | |
| 112 | S | A | -2.4090 | |
| 113 | E | A | -3.3157 | |
| 114 | E | A | -3.4098 | |
| 115 | D | A | -2.8518 | |
| 116 | E | A | -3.7387 | |
| 117 | D | A | -3.3063 | |
| 118 | L | A | -1.7599 | |
| 119 | K | A | -0.8885 | |
| 120 | E | A | 0.0000 | |
| 121 | S | A | 0.0000 | |
| 122 | W | A | 0.0000 | |
| 123 | Q | A | -1.6741 | |
| 124 | V | A | -1.3896 | |
| 125 | V | A | 0.0000 | |
| 126 | G | A | 0.0000 | |
| 127 | T | A | -0.6802 | |
| 128 | I | A | 0.0000 | |
| 129 | R | A | -1.9568 | |
| 130 | S | A | -0.8278 | |
| 131 | S | A | -0.7913 | |
| 132 | T | A | -0.7490 | |
| 133 | A | A | -0.7731 | |
| 134 | E | A | -1.1308 | |
| 135 | I | A | 0.0000 | |
| 136 | M | A | 0.0000 | |
| 137 | D | A | 0.0000 | |
| 138 | I | A | 0.0000 | |
| 139 | C | A | 0.1448 | |
| 140 | W | A | 0.0000 | |
| 141 | S | A | 0.0000 | |
| 142 | P | A | -0.6675 | |
| 143 | N | A | -1.1177 | |
| 144 | G | A | 0.0000 | |
| 145 | E | A | -1.3937 | |
| 146 | Q | A | 0.0000 | |
| 147 | I | A | 0.0000 | |
| 148 | V | A | 0.0000 | |
| 149 | T | A | 0.0000 | |
| 150 | G | A | 0.0000 | |
| 151 | S | A | 0.0000 | |
| 152 | M | A | -0.1789 | |
| 153 | D | A | -0.5647 | |
| 154 | N | A | -0.4900 | |
| 155 | I | A | -0.0756 | |
| 156 | L | A | 0.0000 | |
| 157 | R | A | 0.0000 | |
| 158 | V | A | 0.0000 | |
| 159 | Y | A | 0.0000 | |
| 160 | Q | A | -0.4143 | |
| 161 | L | A | 0.0000 | |
| 162 | E | A | -1.7397 | |
| 163 | F | A | -0.3246 | |
| 164 | S | A | -0.7584 | |
| 165 | P | A | -0.7718 | |
| 166 | G | A | -1.4810 | |
| 167 | K | A | -2.0676 | |
| 168 | I | A | 0.0000 | |
| 169 | T | A | -0.7270 | |
| 170 | G | A | -0.3747 | |
| 171 | T | A | 0.2788 | |
| 172 | F | A | 1.4597 | |
| 173 | I | A | 0.4550 | |
| 174 | R | A | -1.0474 | |
| 175 | S | A | -0.4616 | |
| 176 | F | A | 0.0000 | |
| 177 | S | A | -0.4812 | |
| 178 | D | A | -0.6713 | |
| 179 | H | A | 0.0000 | |
| 180 | T | A | -0.5370 | |
| 181 | H | A | -0.7292 | |
| 182 | Y | A | -0.1533 | |
| 183 | I | A | 0.0000 | |
| 184 | Q | A | 0.0000 | |
| 185 | G | A | 0.0000 | |
| 186 | V | A | 0.0000 | |
| 187 | F | A | 0.4282 | |
| 188 | W | A | 0.0000 | |
| 189 | D | A | 0.0000 | |
| 190 | P | A | -0.2231 | |
| 191 | L | A | -0.0815 | |
| 192 | N | A | -0.7921 | |
| 193 | K | A | -1.4062 | |
| 194 | F | A | -0.6543 | |
| 195 | I | A | 0.0000 | |
| 196 | V | A | 0.0000 | |
| 197 | S | A | 0.0000 | |
| 198 | Q | A | 0.0000 | |
| 199 | S | A | 0.0000 | |
| 200 | A | A | 0.0000 | |
| 201 | D | A | -0.7398 | |
| 202 | R | A | -0.8497 | |
| 203 | S | A | 0.0000 | |
| 204 | V | A | 0.0000 | |
| 205 | N | A | 0.0000 | |
| 206 | V | A | 0.0000 | |
| 207 | Y | A | 0.0000 | |
| 208 | Q | A | -1.0639 | |
| 209 | I | A | 0.0000 | |
| 210 | L | A | -0.8840 | |
| 211 | P | A | -1.2694 | |
| 212 | S | A | -1.7267 | |
| 213 | E | A | -2.4655 | |
| 214 | S | A | -1.8822 | |
| 215 | N | A | -2.0990 | |
| 216 | S | A | -1.3411 | |
| 217 | I | A | -1.1917 | |
| 218 | E | A | -1.7725 | |
| 219 | I | A | 0.0000 | |
| 220 | N | A | -0.8923 | |
| 221 | F | A | -0.3025 | |
| 222 | R | A | -1.0322 | |
| 223 | H | A | -0.8517 | |
| 224 | K | A | -1.0352 | |
| 225 | F | A | 0.0000 | |
| 226 | Q | A | -0.7360 | |
| 227 | K | A | -0.7949 | |
| 228 | F | A | 0.8398 | |
| 229 | G | A | -0.3291 | |
| 230 | N | A | -1.0318 | |
| 231 | L | A | -0.0610 | |
| 232 | Y | A | -0.0634 | |
| 233 | L | A | 0.0000 | |
| 234 | Y | A | 0.0000 | |
| 235 | Y | A | -0.3181 | |
| 236 | P | A | -0.8505 | |
| 237 | E | A | -1.4258 | |
| 238 | T | A | -0.9741 | |
| 239 | L | A | 0.0000 | |
| 240 | Q | A | -1.1969 | |
| 241 | S | A | -0.2094 | |
| 242 | F | A | 0.9163 | |
| 243 | F | A | 0.0000 | |
| 244 | R | A | 0.0000 | |
| 245 | R | A | 0.0000 | |
| 246 | L | A | 0.0000 | |
| 247 | A | A | 0.0000 | |
| 248 | F | A | 0.0000 | |
| 249 | S | A | 0.0000 | |
| 250 | P | A | -0.1842 | |
| 251 | D | A | -0.2801 | |
| 252 | G | A | 0.0000 | |
| 253 | S | A | 0.0000 | |
| 254 | I | A | 0.0000 | |
| 255 | L | A | 0.0000 | |
| 256 | V | A | 0.0000 | |
| 257 | T | A | 0.0000 | |
| 258 | P | A | 0.0000 | |
| 259 | A | A | 0.0000 | |
| 260 | G | A | 0.0000 | |
| 261 | L | A | 0.0000 | |
| 262 | E | A | -0.2161 | |
| 263 | E | A | -0.7791 | |
| 264 | T | A | -0.9473 | |
| 265 | S | A | -1.0300 | |
| 266 | S | A | -1.4733 | |
| 267 | N | A | -2.2275 | |
| 268 | E | A | -2.3676 | |
| 269 | T | A | -0.8266 | |
| 270 | L | A | 0.0051 | |
| 271 | N | A | 0.0509 | |
| 272 | N | A | -0.4111 | |
| 273 | V | A | 0.0000 | |
| 274 | L | A | 0.0000 | |
| 275 | Y | A | 0.0000 | |
| 276 | I | A | 0.0000 | |
| 277 | Y | A | 0.0000 | |
| 278 | S | A | 0.0000 | |
| 279 | R | A | -0.1079 | |
| 280 | A | A | 0.0625 | |
| 281 | S | A | 0.0000 | |
| 282 | L | A | 0.0000 | |
| 283 | F | A | 0.0974 | |
| 284 | T | A | 0.3239 | |
| 285 | S | A | 0.3502 | |
| 286 | P | A | 0.3630 | |
| 287 | I | A | 0.2073 | |
| 288 | Y | A | -0.1341 | |
| 289 | K | A | -0.6908 | |
| 290 | I | A | 0.0000 | |
| 291 | T | A | -0.5690 | |
| 292 | G | A | 0.0034 | |
| 293 | L | A | 0.0000 | |
| 294 | S | A | -0.8404 | |
| 295 | K | A | -1.2011 | |
| 296 | P | A | -0.8059 | |
| 297 | A | A | 0.0000 | |
| 298 | I | A | 0.0000 | |
| 299 | A | A | 0.0000 | |
| 300 | V | A | 0.0000 | |
| 301 | S | A | -0.1404 | |
| 302 | F | A | -0.0013 | |
| 303 | N | A | 0.0000 | |
| 304 | P | A | -0.2709 | |
| 305 | V | A | -0.3323 | |
| 306 | K | A | -1.0514 | |
| 307 | Y | A | 0.0000 | |
| 308 | K | A | -2.5643 | |
| 309 | L | A | -1.8980 | |
| 310 | D | A | -2.6392 | |
| 311 | G | A | -1.7604 | |
| 312 | P | A | -1.3075 | |
| 313 | S | A | -1.2306 | |
| 314 | T | A | 0.0000 | |
| 315 | L | A | 0.0000 | |
| 316 | K | A | -1.7388 | |
| 317 | L | A | 0.0000 | |
| 318 | P | A | -0.7002 | |
| 319 | Y | A | -0.9196 | |
| 320 | K | A | 0.0000 | |
| 321 | L | A | 0.0000 | |
| 322 | V | A | 0.0000 | |
| 323 | F | A | 0.0000 | |
| 324 | A | A | 0.0000 | |
| 325 | V | A | 0.0000 | |
| 326 | A | A | 0.0000 | |
| 327 | T | A | 0.0000 | |
| 328 | Q | A | -1.0909 | |
| 329 | D | A | -1.3841 | |
| 330 | G | A | 0.0000 | |
| 331 | V | A | 0.0000 | |
| 332 | V | A | 0.0000 | |
| 333 | L | A | 0.0000 | |
| 334 | Y | A | 0.0000 | |
| 335 | S | A | -0.6489 | |
| 336 | T | A | 0.0000 | |
| 337 | Q | A | 0.0000 | |
| 338 | D | A | -3.0647 | |
| 339 | N | A | -2.5433 | |
| 340 | F | A | 0.0000 | |
| 341 | K | A | -1.9723 | |
| 342 | P | A | -0.4275 | |
| 343 | L | A | 0.3735 | |
| 344 | G | A | 0.5496 | |
| 345 | L | A | 0.9433 | |
| 346 | V | A | 0.0408 | |
| 347 | S | A | -1.0389 | |
| 348 | N | A | -1.6933 | |
| 349 | L | A | -0.3871 | |
| 350 | H | A | -0.1283 | |
| 351 | Y | A | 0.8601 | |
| 352 | S | A | 0.1240 | |
| 353 | S | A | -0.2472 | |
| 354 | I | A | 0.0000 | |
| 355 | T | A | 0.0000 | |
| 356 | D | A | 0.0000 | |
| 357 | L | A | 0.0000 | |
| 358 | K | A | -0.6224 | |
| 359 | W | A | 0.0000 | |
| 360 | T | A | 0.0000 | |
| 361 | V | A | -0.4743 | |
| 362 | D | A | -1.0075 | |
| 363 | G | A | 0.0000 | |
| 364 | S | A | -0.6478 | |
| 365 | R | A | -0.6966 | |
| 366 | V | A | 0.0000 | |
| 367 | I | A | 0.0000 | |
| 368 | I | A | 0.0000 | |
| 369 | S | A | 0.0000 | |
| 370 | S | A | 0.0000 | |
| 371 | T | A | -0.0567 | |
| 372 | D | A | -0.0423 | |
| 373 | G | A | 0.0000 | |
| 374 | F | A | 0.4321 | |
| 375 | C | A | 0.0000 | |
| 376 | S | A | 0.0000 | |
| 377 | T | A | 0.0000 | |
| 378 | I | A | 0.0000 | |
| 379 | N | A | -0.9616 | |
| 380 | F | A | 0.0000 | |
| 381 | P | A | -0.6930 | |
| 382 | G | A | -1.3302 | |
| 383 | S | A | -1.2068 | |
| 384 | A | A | -0.3901 | |
| 385 | F | A | 0.0000 | |
| 386 | G | A | -2.2474 | |
| 387 | E | A | -3.2199 | |
| 388 | R | A | -2.5914 | |
| 389 | Y | A | -0.4752 | |
| 390 | I | A | 1.4264 | |
| 391 | G | A | 0.8752 | |
| 392 | V | A | 1.4244 | |
| 393 | P | A | -0.7385 | |
| 394 | H | A | -2.2111 | |
| 395 | D | A | -2.8873 | |
| 396 | N | A | -2.7512 | |
| 397 | D | A | -2.0922 | |
| 398 | I | A | 0.5482 | |
| 399 | L | A | -0.1760 | |
| 400 | S | A | -0.3938 | |
| 401 | G | A | 0.0000 | |
| 402 | E | A | -1.6939 | |
| 403 | I | A | -0.3570 | |
| 404 | L | A | -0.3236 | |
| 405 | Q | A | -1.1947 | |
| 406 | A | A | -1.2316 | |
| 407 | K | A | -2.2376 | |
| 408 | T | A | -1.6986 | |
| 409 | E | A | -2.0892 | |
| 410 | L | A | -0.6487 | |
| 411 | K | A | -1.9667 | |
| 412 | A | A | -1.2596 | |
| 413 | E | A | -1.7704 | |
| 414 | P | A | -0.5443 | |
| 415 | V | A | 1.0225 | |
| 416 | P | A | 0.1992 | |
| 417 | S | A | -0.2820 | |
| 418 | S | A | -0.6604 | |
| 419 | E | A | -1.0579 | |
| 420 | I | A | 0.4436 | |
| 421 | P | A | -0.6271 | |
| 422 | N | A | -2.1867 | |
| 423 | E | A | -2.8175 | |
| 424 | K | A | -2.1753 | |
| 425 | L | A | 0.0820 | |
| 426 | P | A | -0.1325 | |
| 427 | N | A | -0.6123 | |
| 428 | L | A | -0.0954 | |
| 429 | K | A | -1.8578 | |
| 430 | S | A | -1.9025 | |
| 431 | D | A | -3.0378 | |
| 432 | N | A | -2.9847 | |
| 433 | S | A | -2.2623 | |
| 434 | K | A | -2.2259 | |
| 435 | T | A | -0.7346 | |
| 436 | S | A | 0.1308 | |
| 437 | I | A | 1.6596 | |
| 438 | P | A | 0.8562 | |
| 439 | T | A | 0.3401 | |
| 440 | I | A | 0.0000 | |
| 441 | D | A | -1.1086 | |
| 442 | L | A | 0.8035 | |
| 443 | F | A | 0.4528 | |
| 444 | F | A | -0.8294 | |
| 445 | D | A | -3.1198 | |
| 446 | K | A | -3.4106 | |
| 447 | N | A | -3.4030 | |
| 448 | Q | A | -3.2762 | |
| 449 | K | A | -3.0033 | |
| 450 | V | A | -1.1797 | |
| 451 | K | A | -2.7151 | |
| 452 | K | A | -2.8520 | |
| 453 | R | A | -2.1822 | |
| 454 | I | A | 0.2344 | |
| 455 | T | A | 0.2244 | |
| 456 | P | A | 0.6849 | |
| 457 | T | A | 1.5638 | |
| 458 | L | A | 2.8528 | |
| 459 | I | A | 3.4596 | |
| 460 | L | A | 2.9522 |
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 | -0.3757 | 4.9813 | View | CSV | PDB |
| 4.5 | -0.4409 | 4.9813 | View | CSV | PDB |
| 5.0 | -0.5199 | 4.9813 | View | CSV | PDB |
| 5.5 | -0.5977 | 4.9813 | View | CSV | PDB |
| 6.0 | -0.658 | 4.9813 | View | CSV | PDB |
| 6.5 | -0.6887 | 4.9813 | View | CSV | PDB |
| 7.0 | -0.6894 | 4.9813 | View | CSV | PDB |
| 7.5 | -0.6697 | 4.9813 | View | CSV | PDB |
| 8.0 | -0.638 | 4.9813 | View | CSV | PDB |
| 8.5 | -0.5981 | 4.9813 | View | CSV | PDB |
| 9.0 | -0.5503 | 4.9813 | 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