| Chain sequence(s) |
A: MNNLKKCGIVVVSVLSFISLVKGGGETLVLLDNLAIKETHSMFFKALHDRGFRLTFKTADDPGLTLMKYGEYLYEHLVLFSPSVEEFGGSLNVPAITDFIDAGGNVLVGASSSVGDLIRELSNECGFELDEEGSSVIDHLNYDVEDEGKHTLLVADPSNLIDAPTVVGSRNIPPILFRGVGIISDQENPLVLDVLSASSTAYCYNADNKISEYPHAVGKNVLLISALQARNNARVVFSGSLDFFSDHFFQSGVQKAINGKKYEKSGNEALATALTQWVFKETGVLRAGNITHHIKGQLQAPEAYTILDEVVYSIEVEILKDGKWVEFDATDLQLEFVRIDPFVRTALKKRGKKYVAEFKLPDVYGVYQFKVDYNRMGYTHLYKTTQVSVRPLQHTQYERFIPSAYPYYISAFSMMFGVFIFTFVFLHHRDSAKDKEE
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] (00:00:12)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:12)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:12)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:12)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:14)
[INFO] FoldX: Starting FoldX energy minimization (00:00:14)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:10:06)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/430745746dd6f00/tmp/folded.pdb (00:10:06)
[INFO] Main: Simulation completed successfully. (00:16:44)
|
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 | 0.1413 | |
| 2 | N | A | -1.3089 | |
| 3 | N | A | -1.6122 | |
| 4 | L | A | -0.5850 | |
| 5 | K | A | -2.0849 | |
| 6 | K | A | -1.7663 | |
| 7 | C | A | 0.1653 | |
| 8 | G | A | 0.9108 | |
| 9 | I | A | 3.3892 | |
| 10 | V | A | 4.0854 | |
| 11 | V | A | 4.2219 | |
| 12 | V | A | 4.0814 | |
| 13 | S | A | 2.7581 | |
| 14 | V | A | 3.4040 | |
| 15 | L | A | 3.3940 | |
| 16 | S | A | 2.6364 | |
| 17 | F | A | 3.7041 | |
| 18 | I | A | 3.6321 | |
| 19 | S | A | 2.0577 | |
| 20 | L | A | 2.0226 | |
| 21 | V | A | 0.3245 | |
| 22 | K | A | -1.7950 | |
| 23 | G | A | -2.1857 | |
| 24 | G | A | 0.0000 | |
| 25 | G | A | 0.0000 | |
| 26 | E | A | -1.7595 | |
| 27 | T | A | 0.0000 | |
| 28 | L | A | 0.0000 | |
| 29 | V | A | 0.0000 | |
| 30 | L | A | 0.0000 | |
| 31 | L | A | 0.0000 | |
| 32 | D | A | -1.3588 | |
| 33 | N | A | -0.8514 | |
| 34 | L | A | 0.3270 | |
| 35 | A | A | -0.4963 | |
| 36 | I | A | 0.0000 | |
| 37 | K | A | -1.4759 | |
| 38 | E | A | -1.9732 | |
| 39 | T | A | -1.3585 | |
| 40 | H | A | 0.0000 | |
| 41 | S | A | -1.3774 | |
| 42 | M | A | -1.3192 | |
| 43 | F | A | 0.0000 | |
| 44 | F | A | 0.0000 | |
| 45 | K | A | -2.6388 | |
| 46 | A | A | -1.9749 | |
| 47 | L | A | 0.0000 | |
| 48 | H | A | -3.1282 | |
| 49 | D | A | -3.2656 | |
| 50 | R | A | -2.4226 | |
| 51 | G | A | -2.5842 | |
| 52 | F | A | 0.0000 | |
| 53 | R | A | -2.6050 | |
| 54 | L | A | -1.3096 | |
| 55 | T | A | -0.4353 | |
| 56 | F | A | 0.0835 | |
| 57 | K | A | -0.7125 | |
| 58 | T | A | -1.1500 | |
| 59 | A | A | 0.0000 | |
| 60 | D | A | -3.2789 | |
| 61 | D | A | -2.0656 | |
| 62 | P | A | -1.4469 | |
| 63 | G | A | -1.2629 | |
| 64 | L | A | 0.0000 | |
| 65 | T | A | -0.3854 | |
| 66 | L | A | 0.0000 | |
| 67 | M | A | -0.0695 | |
| 68 | K | A | -0.5785 | |
| 69 | Y | A | 0.3182 | |
| 70 | G | A | -0.7109 | |
| 71 | E | A | -1.3881 | |
| 72 | Y | A | -0.3557 | |
| 73 | L | A | -0.0128 | |
| 74 | Y | A | -0.7887 | |
| 75 | E | A | -1.4353 | |
| 76 | H | A | 0.0000 | |
| 77 | L | A | 0.0000 | |
| 78 | V | A | 0.0000 | |
| 79 | L | A | 0.0000 | |
| 80 | F | A | 0.0000 | |
| 81 | S | A | 0.0000 | |
| 82 | P | A | 0.0000 | |
| 83 | S | A | -1.5875 | |
| 84 | V | A | 0.0000 | |
| 85 | E | A | -3.3570 | |
| 86 | E | A | -3.5938 | |
| 87 | F | A | 0.0000 | |
| 88 | G | A | -2.2980 | |
| 89 | G | A | -1.6276 | |
| 90 | S | A | -0.7668 | |
| 91 | L | A | 0.0000 | |
| 92 | N | A | -1.3121 | |
| 93 | V | A | 0.0000 | |
| 94 | P | A | -1.4073 | |
| 95 | A | A | -1.2005 | |
| 96 | I | A | 0.0000 | |
| 97 | T | A | -1.8958 | |
| 98 | D | A | -2.5277 | |
| 99 | F | A | 0.0000 | |
| 100 | I | A | 0.0000 | |
| 101 | D | A | -2.9064 | |
| 102 | A | A | -1.5816 | |
| 103 | G | A | -1.6274 | |
| 104 | G | A | 0.0000 | |
| 105 | N | A | 0.0000 | |
| 106 | V | A | 0.0000 | |
| 107 | L | A | 0.0000 | |
| 108 | V | A | 0.0000 | |
| 109 | G | A | 0.0000 | |
| 110 | A | A | 0.0000 | |
| 111 | S | A | -0.7527 | |
| 112 | S | A | -1.2352 | |
| 113 | S | A | -1.4168 | |
| 114 | V | A | 0.0000 | |
| 115 | G | A | -2.7798 | |
| 116 | D | A | -3.5397 | |
| 117 | L | A | -2.4351 | |
| 118 | I | A | 0.0000 | |
| 119 | R | A | -3.0362 | |
| 120 | E | A | -3.2510 | |
| 121 | L | A | 0.0000 | |
| 122 | S | A | 0.0000 | |
| 123 | N | A | -2.8920 | |
| 124 | E | A | -2.8921 | |
| 125 | C | A | 0.0000 | |
| 126 | G | A | -1.9164 | |
| 127 | F | A | 0.0000 | |
| 128 | E | A | -2.5556 | |
| 129 | L | A | 0.0000 | |
| 130 | D | A | 0.0000 | |
| 131 | E | A | -3.3599 | |
| 132 | E | A | -3.2534 | |
| 133 | G | A | -2.0326 | |
| 134 | S | A | 0.0000 | |
| 135 | S | A | -0.8793 | |
| 136 | V | A | 0.0000 | |
| 137 | I | A | 0.0000 | |
| 138 | D | A | 0.0000 | |
| 139 | H | A | -0.4276 | |
| 140 | L | A | 0.9088 | |
| 141 | N | A | 0.2615 | |
| 142 | Y | A | -0.0095 | |
| 143 | D | A | 0.0000 | |
| 144 | V | A | -0.0026 | |
| 145 | E | A | -1.8295 | |
| 146 | D | A | -1.9983 | |
| 147 | E | A | -2.7322 | |
| 148 | G | A | -2.1370 | |
| 149 | K | A | -2.3507 | |
| 150 | H | A | -1.4198 | |
| 151 | T | A | 0.0000 | |
| 152 | L | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | V | A | 0.0000 | |
| 155 | A | A | 0.0000 | |
| 156 | D | A | -1.1752 | |
| 157 | P | A | 0.0000 | |
| 158 | S | A | -1.1161 | |
| 159 | N | A | -1.2287 | |
| 160 | L | A | 0.0000 | |
| 161 | I | A | -1.0123 | |
| 162 | D | A | -1.9429 | |
| 163 | A | A | 0.0000 | |
| 164 | P | A | -0.8163 | |
| 165 | T | A | -0.3225 | |
| 166 | V | A | 0.0000 | |
| 167 | V | A | 0.0000 | |
| 168 | G | A | -0.9212 | |
| 169 | S | A | -1.2516 | |
| 170 | R | A | -1.8928 | |
| 171 | N | A | -1.6358 | |
| 172 | I | A | -1.1371 | |
| 173 | P | A | -1.1918 | |
| 174 | P | A | 0.0000 | |
| 175 | I | A | 0.0000 | |
| 176 | L | A | 0.0000 | |
| 177 | F | A | 0.0000 | |
| 178 | R | A | -0.9259 | |
| 179 | G | A | 0.0000 | |
| 180 | V | A | 0.0000 | |
| 181 | G | A | 0.0000 | |
| 182 | I | A | 0.0000 | |
| 183 | I | A | -1.2714 | |
| 184 | S | A | -1.8587 | |
| 185 | D | A | -2.5672 | |
| 186 | Q | A | -2.6212 | |
| 187 | E | A | -2.8682 | |
| 188 | N | A | -1.8075 | |
| 189 | P | A | -0.9808 | |
| 190 | L | A | -0.3929 | |
| 191 | V | A | -0.5395 | |
| 192 | L | A | -0.1655 | |
| 193 | D | A | -1.3965 | |
| 194 | V | A | 0.0000 | |
| 195 | L | A | 0.0000 | |
| 196 | S | A | -1.2746 | |
| 197 | A | A | 0.0000 | |
| 198 | S | A | -0.7807 | |
| 199 | S | A | -0.7203 | |
| 200 | T | A | -0.1316 | |
| 201 | A | A | 0.0000 | |
| 202 | Y | A | 0.1542 | |
| 203 | C | A | 0.0000 | |
| 204 | Y | A | -0.7621 | |
| 205 | N | A | -1.7859 | |
| 206 | A | A | -1.7244 | |
| 207 | D | A | -2.8308 | |
| 208 | N | A | -2.6233 | |
| 209 | K | A | -2.1435 | |
| 210 | I | A | 0.0631 | |
| 211 | S | A | -0.5927 | |
| 212 | E | A | -1.0026 | |
| 213 | Y | A | 0.7927 | |
| 214 | P | A | 0.5170 | |
| 215 | H | A | -0.5659 | |
| 216 | A | A | 0.0000 | |
| 217 | V | A | 0.3680 | |
| 218 | G | A | 0.0000 | |
| 219 | K | A | -2.1630 | |
| 220 | N | A | -1.9661 | |
| 221 | V | A | 0.0000 | |
| 222 | L | A | 0.0000 | |
| 223 | L | A | 0.0000 | |
| 224 | I | A | 0.0000 | |
| 225 | S | A | 0.0000 | |
| 226 | A | A | 0.0000 | |
| 227 | L | A | 0.0000 | |
| 228 | Q | A | -0.4268 | |
| 229 | A | A | -1.4970 | |
| 230 | R | A | -2.4078 | |
| 231 | N | A | -2.2109 | |
| 232 | N | A | -1.4954 | |
| 233 | A | A | 0.0000 | |
| 234 | R | A | 0.0000 | |
| 235 | V | A | 0.0000 | |
| 236 | V | A | 0.0000 | |
| 237 | F | A | 0.0000 | |
| 238 | S | A | 0.0000 | |
| 239 | G | A | 0.0000 | |
| 240 | S | A | 0.0000 | |
| 241 | L | A | 0.0000 | |
| 242 | D | A | -1.4480 | |
| 243 | F | A | 0.0000 | |
| 244 | F | A | 0.0000 | |
| 245 | S | A | 0.0000 | |
| 246 | D | A | -1.6027 | |
| 247 | H | A | -1.6936 | |
| 248 | F | A | 0.0000 | |
| 249 | F | A | 0.0000 | |
| 250 | Q | A | -2.6047 | |
| 251 | S | A | -2.1465 | |
| 252 | G | A | -2.5192 | |
| 253 | V | A | 0.0000 | |
| 254 | Q | A | -1.8629 | |
| 255 | K | A | -0.6480 | |
| 256 | A | A | -0.0375 | |
| 257 | I | A | 0.4172 | |
| 258 | N | A | -1.3935 | |
| 259 | G | A | -1.6408 | |
| 260 | K | A | -2.7803 | |
| 261 | K | A | -3.2247 | |
| 262 | Y | A | -2.5106 | |
| 263 | E | A | -3.2116 | |
| 264 | K | A | -3.3435 | |
| 265 | S | A | 0.0000 | |
| 266 | G | A | 0.0000 | |
| 267 | N | A | 0.0000 | |
| 268 | E | A | -1.7680 | |
| 269 | A | A | -0.7547 | |
| 270 | L | A | 0.0000 | |
| 271 | A | A | 0.0000 | |
| 272 | T | A | -0.5253 | |
| 273 | A | A | 0.0000 | |
| 274 | L | A | 0.0000 | |
| 275 | T | A | 0.0000 | |
| 276 | Q | A | -0.7219 | |
| 277 | W | A | 0.0000 | |
| 278 | V | A | 0.0000 | |
| 279 | F | A | 0.0000 | |
| 280 | K | A | -0.7403 | |
| 281 | E | A | -1.7386 | |
| 282 | T | A | -1.1228 | |
| 283 | G | A | 0.0000 | |
| 284 | V | A | 0.0000 | |
| 285 | L | A | 0.0000 | |
| 286 | R | A | -1.1718 | |
| 287 | A | A | -0.7555 | |
| 288 | G | A | -1.1159 | |
| 289 | N | A | -1.2446 | |
| 290 | I | A | -0.3979 | |
| 291 | T | A | -0.2736 | |
| 292 | H | A | -0.2901 | |
| 293 | H | A | -0.8752 | |
| 294 | I | A | -1.3399 | |
| 295 | K | A | -2.3460 | |
| 296 | G | A | -1.3475 | |
| 297 | Q | A | -0.7977 | |
| 298 | L | A | 0.3673 | |
| 299 | Q | A | -1.0404 | |
| 300 | A | A | -0.7741 | |
| 301 | P | A | -1.0923 | |
| 302 | E | A | -1.9806 | |
| 303 | A | A | -0.8330 | |
| 304 | Y | A | 0.0000 | |
| 305 | T | A | 0.0000 | |
| 306 | I | A | -0.0231 | |
| 307 | L | A | -0.3506 | |
| 308 | D | A | -1.4214 | |
| 309 | E | A | -2.6596 | |
| 310 | V | A | 0.0000 | |
| 311 | V | A | -0.9955 | |
| 312 | Y | A | 0.0000 | |
| 313 | S | A | 0.0000 | |
| 314 | I | A | 0.0000 | |
| 315 | E | A | 0.0000 | |
| 316 | V | A | 0.0000 | |
| 317 | E | A | -1.9196 | |
| 318 | I | A | -1.6144 | |
| 319 | L | A | 0.0000 | |
| 320 | K | A | -3.4194 | |
| 321 | D | A | -3.6027 | |
| 322 | G | A | -2.9204 | |
| 323 | K | A | -3.1917 | |
| 324 | W | A | -1.6811 | |
| 325 | V | A | -1.8303 | |
| 326 | E | A | -2.9561 | |
| 327 | F | A | 0.0000 | |
| 328 | D | A | -2.7304 | |
| 329 | A | A | -1.8692 | |
| 330 | T | A | -1.6182 | |
| 331 | D | A | -1.5730 | |
| 332 | L | A | 0.0000 | |
| 333 | Q | A | -1.7637 | |
| 334 | L | A | 0.0000 | |
| 335 | E | A | -1.4724 | |
| 336 | F | A | 0.0000 | |
| 337 | V | A | 0.0000 | |
| 338 | R | A | -0.5770 | |
| 339 | I | A | 0.7613 | |
| 340 | D | A | -1.0019 | |
| 341 | P | A | -0.8250 | |
| 342 | F | A | 0.3550 | |
| 343 | V | A | -0.7139 | |
| 344 | R | A | -1.7201 | |
| 345 | T | A | -1.3325 | |
| 346 | A | A | -1.5695 | |
| 347 | L | A | 0.0000 | |
| 348 | K | A | -3.4076 | |
| 349 | K | A | -4.2294 | |
| 350 | R | A | -3.8034 | |
| 351 | G | A | -2.9405 | |
| 352 | K | A | -3.1448 | |
| 353 | K | A | -3.1344 | |
| 354 | Y | A | 0.0000 | |
| 355 | V | A | -1.8583 | |
| 356 | A | A | 0.0000 | |
| 357 | E | A | -1.6429 | |
| 358 | F | A | -1.6542 | |
| 359 | K | A | -2.4825 | |
| 360 | L | A | 0.0000 | |
| 361 | P | A | -0.3342 | |
| 362 | D | A | -0.9329 | |
| 363 | V | A | 1.1409 | |
| 364 | Y | A | 1.6244 | |
| 365 | G | A | 0.9476 | |
| 366 | V | A | 1.3419 | |
| 367 | Y | A | 0.0000 | |
| 368 | Q | A | -0.8096 | |
| 369 | F | A | 0.0000 | |
| 370 | K | A | -1.2340 | |
| 371 | V | A | 0.0000 | |
| 372 | D | A | -1.1558 | |
| 373 | Y | A | 0.0000 | |
| 374 | N | A | -1.5456 | |
| 375 | R | A | -1.1486 | |
| 376 | M | A | 0.0674 | |
| 377 | G | A | 0.0000 | |
| 378 | Y | A | -0.1168 | |
| 379 | T | A | -0.6901 | |
| 380 | H | A | -1.1916 | |
| 381 | L | A | 0.0000 | |
| 382 | Y | A | -0.0073 | |
| 383 | K | A | -0.3577 | |
| 384 | T | A | -0.6584 | |
| 385 | T | A | -0.8712 | |
| 386 | Q | A | -1.2267 | |
| 387 | V | A | 0.0000 | |
| 388 | S | A | -0.0332 | |
| 389 | V | A | 0.0000 | |
| 390 | R | A | 0.1574 | |
| 391 | P | A | -0.0741 | |
| 392 | L | A | -0.1693 | |
| 393 | Q | A | -1.2581 | |
| 394 | H | A | -1.4723 | |
| 395 | T | A | -1.2714 | |
| 396 | Q | A | -1.3315 | |
| 397 | Y | A | -1.0012 | |
| 398 | E | A | -1.8615 | |
| 399 | R | A | -1.3611 | |
| 400 | F | A | 1.3211 | |
| 401 | I | A | 1.0445 | |
| 402 | P | A | 0.7944 | |
| 403 | S | A | 0.7599 | |
| 404 | A | A | 1.5655 | |
| 405 | Y | A | 2.5429 | |
| 406 | P | A | 1.4851 | |
| 407 | Y | A | 2.3975 | |
| 408 | Y | A | 2.8129 | |
| 409 | I | A | 3.0790 | |
| 410 | S | A | 2.3782 | |
| 411 | A | A | 2.6449 | |
| 412 | F | A | 3.8496 | |
| 413 | S | A | 3.0308 | |
| 414 | M | A | 3.4084 | |
| 415 | M | A | 4.2341 | |
| 416 | F | A | 4.5080 | |
| 417 | G | A | 3.7650 | |
| 418 | V | A | 4.8282 | |
| 419 | F | A | 5.0543 | |
| 420 | I | A | 5.0829 | |
| 421 | F | A | 5.5680 | |
| 422 | T | A | 4.5666 | |
| 423 | F | A | 4.9536 | |
| 424 | V | A | 4.5481 | |
| 425 | F | A | 4.0530 | |
| 426 | L | A | 2.8601 | |
| 427 | H | A | 0.4864 | |
| 428 | H | A | -0.9218 | |
| 429 | R | A | -2.7930 | |
| 430 | D | A | -3.3810 | |
| 431 | S | A | -2.3414 | |
| 432 | A | A | -2.3192 | |
| 433 | K | A | -3.5776 | |
| 434 | D | A | -4.1676 | |
| 435 | K | A | -4.4053 | |
| 436 | E | A | -4.2384 | |
| 437 | E | A | -3.3669 |
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 | -0.3045 | 10.0569 | View | CSV | PDB |
| 4.5 | -0.3817 | 10.058 | View | CSV | PDB |
| 5.0 | -0.4749 | 10.0614 | View | CSV | PDB |
| 5.5 | -0.5671 | 10.0704 | View | CSV | PDB |
| 6.0 | -0.6412 | 10.0889 | View | CSV | PDB |
| 6.5 | -0.6846 | 10.1148 | View | CSV | PDB |
| 7.0 | -0.6965 | 10.1376 | View | CSV | PDB |
| 7.5 | -0.6865 | 10.1507 | View | CSV | PDB |
| 8.0 | -0.6637 | 10.1561 | View | CSV | PDB |
| 8.5 | -0.6305 | 10.158 | View | CSV | PDB |
| 9.0 | -0.5855 | 10.1586 | 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