| Chain sequence(s) | MDTREKSIRVLMFPWLAHGHISPFLELAKSLSQRNFITYICSSPINLNPIKNTLSQKHSISIKLVDLHIPTTPHLPPHYHTTNGLPPHLMGPLKLALDSARPAFSSILKTLNPDLVLYDFLHPWAPEEAALHDIPAAVFFSCGAAASSFLLHHSFAASGSKYPFSGIYYRESEYAIFSRMVLSTGGDDTNDDVRVRECVERSYDVVFMKTFRELEGKYIDYLSVLTNKRVVPVGPLVHEENTDNYMLENKQCYDHIFEWLDRKNGRSTIFASFGSEYYLSESEIEEIAYGLEMSGMNFIWVLRHHLYDKIKNVYEKLPKGFIHRVGERGMVVEGWAPQRRILAHPSVGGFMSHCGWSSVMEGVFSGVPIVALPMHLDQPLNARLVEEVGVGEEAVRSRDGRIDREEVARVVRRVVVGEELRGRVAEMSGRMREKGEEEIDRVVEELVEMCKKNKGLNLERKKSIERLNMMMSMENRQDRMLSENA input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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 A 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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:18:45)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/bfb04ad4c3b58c/tmp/folded.pdb (00:18:45)
[INFO] Main: Simulation completed successfully. (00:23:18)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | -0.0751 | |
| 2 | D | A | -2.1188 | |
| 3 | T | A | -2.2947 | |
| 4 | R | A | -3.6500 | |
| 5 | E | A | -3.8831 | |
| 6 | K | A | -3.2313 | |
| 7 | S | A | -1.9190 | |
| 8 | I | A | -0.9202 | |
| 9 | R | A | -1.1154 | |
| 10 | V | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | H | A | -1.4325 | |
| 19 | G | A | -0.9817 | |
| 20 | H | A | -0.5530 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.3777 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.1010 | |
| 26 | E | A | 0.0000 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.7903 | |
| 30 | S | A | 0.0000 | |
| 31 | L | A | 0.0000 | |
| 32 | S | A | -0.8788 | |
| 33 | Q | A | -1.7570 | |
| 34 | R | A | -1.3045 | |
| 35 | N | A | -1.6352 | |
| 36 | F | A | 0.0000 | |
| 37 | I | A | -0.3280 | |
| 38 | T | A | 0.0000 | |
| 39 | Y | A | -0.2332 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | P | A | -0.8654 | |
| 45 | I | A | 0.1217 | |
| 46 | N | A | -0.7229 | |
| 47 | L | A | 0.0000 | |
| 48 | N | A | -1.7392 | |
| 49 | P | A | -1.4230 | |
| 50 | I | A | 0.0000 | |
| 51 | K | A | -2.7227 | |
| 52 | N | A | -2.3619 | |
| 53 | T | A | -1.5569 | |
| 54 | L | A | -1.2787 | |
| 55 | S | A | -1.4926 | |
| 56 | Q | A | -1.7656 | |
| 57 | K | A | -1.9556 | |
| 58 | H | A | -1.0393 | |
| 59 | S | A | -0.5392 | |
| 60 | I | A | 1.0421 | |
| 61 | S | A | -0.0774 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.5702 | |
| 64 | L | A | -0.7931 | |
| 65 | V | A | -0.7010 | |
| 66 | D | A | -1.8943 | |
| 67 | L | A | 0.0000 | |
| 68 | H | A | -1.5245 | |
| 69 | I | A | 0.0000 | |
| 70 | P | A | -0.4398 | |
| 71 | T | A | -0.6921 | |
| 72 | T | A | -0.6226 | |
| 73 | P | A | -0.8119 | |
| 74 | H | A | -1.1759 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.8121 | |
| 77 | P | A | -0.8055 | |
| 78 | H | A | -0.9251 | |
| 79 | Y | A | -0.5326 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.8935 | |
| 83 | N | A | -1.3775 | |
| 84 | G | A | -0.3210 | |
| 85 | L | A | -0.5841 | |
| 86 | P | A | -0.4891 | |
| 87 | P | A | -0.6584 | |
| 88 | H | A | -1.1480 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -0.1627 | |
| 91 | G | A | 0.0000 | |
| 92 | P | A | -0.1692 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | 0.0000 | |
| 95 | L | A | 0.3768 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -0.5597 | |
| 99 | S | A | -0.4173 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -0.8861 | |
| 102 | P | A | -0.6365 | |
| 103 | A | A | -0.9135 | |
| 104 | F | A | 0.0000 | |
| 105 | S | A | -0.6402 | |
| 106 | S | A | -0.9326 | |
| 107 | I | A | -0.8414 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -1.9545 | |
| 110 | T | A | -1.1008 | |
| 111 | L | A | -0.9111 | |
| 112 | N | A | -2.1662 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.4635 | |
| 115 | L | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | L | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | -0.1051 | |
| 121 | L | A | 0.0000 | |
| 122 | H | A | 0.0000 | |
| 123 | P | A | 0.0000 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -0.7416 | |
| 128 | E | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -0.2654 | |
| 131 | L | A | 0.5475 | |
| 132 | H | A | -0.9928 | |
| 133 | D | A | -1.9082 | |
| 134 | I | A | 0.0000 | |
| 135 | P | A | 0.0000 | |
| 136 | A | A | 0.0000 | |
| 137 | A | A | 0.0000 | |
| 138 | V | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | S | A | 0.0000 | |
| 142 | C | A | -0.0229 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | S | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | F | A | 0.3756 | |
| 150 | L | A | 0.0587 | |
| 151 | L | A | 0.0000 | |
| 152 | H | A | 0.0000 | |
| 153 | H | A | -1.3160 | |
| 154 | S | A | -0.6184 | |
| 155 | F | A | -0.2597 | |
| 156 | A | A | -0.4050 | |
| 157 | A | A | -0.4940 | |
| 158 | S | A | -0.7966 | |
| 159 | G | A | -1.1651 | |
| 160 | S | A | -1.3885 | |
| 161 | K | A | -2.0519 | |
| 162 | Y | A | 0.0000 | |
| 163 | P | A | -0.5536 | |
| 164 | F | A | -0.2100 | |
| 165 | S | A | -0.2297 | |
| 166 | G | A | -0.4244 | |
| 167 | I | A | 0.0000 | |
| 168 | Y | A | 0.8539 | |
| 169 | Y | A | 0.4734 | |
| 170 | R | A | -0.8387 | |
| 171 | E | A | -1.7900 | |
| 172 | S | A | -1.3782 | |
| 173 | E | A | 0.0000 | |
| 174 | Y | A | 0.7963 | |
| 175 | A | A | 0.0959 | |
| 176 | I | A | 0.6688 | |
| 177 | F | A | 0.7887 | |
| 178 | S | A | 0.5091 | |
| 179 | R | A | -0.6144 | |
| 180 | M | A | 0.3151 | |
| 181 | V | A | 0.4041 | |
| 182 | L | A | 0.8352 | |
| 183 | S | A | -0.2628 | |
| 184 | T | A | -0.8279 | |
| 185 | G | A | -1.3139 | |
| 186 | G | A | -2.0361 | |
| 187 | D | A | -3.2811 | |
| 188 | D | A | -2.8567 | |
| 189 | T | A | 0.0000 | |
| 190 | N | A | -2.0401 | |
| 191 | D | A | -1.5294 | |
| 192 | D | A | -2.1642 | |
| 193 | V | A | -1.3306 | |
| 194 | R | A | 0.0000 | |
| 195 | V | A | -0.9147 | |
| 196 | R | A | -1.5246 | |
| 197 | E | A | -1.6732 | |
| 198 | C | A | 0.0000 | |
| 199 | V | A | 0.0000 | |
| 200 | E | A | -2.8219 | |
| 201 | R | A | -2.1409 | |
| 202 | S | A | 0.0000 | |
| 203 | Y | A | -1.1833 | |
| 204 | D | A | -2.6241 | |
| 205 | V | A | 0.0000 | |
| 206 | V | A | 0.0000 | |
| 207 | F | A | 0.0000 | |
| 208 | M | A | 0.0000 | |
| 209 | K | A | 0.0000 | |
| 210 | T | A | 0.0000 | |
| 211 | F | A | 0.0000 | |
| 212 | R | A | -2.8794 | |
| 213 | E | A | -2.2465 | |
| 214 | L | A | 0.0000 | |
| 215 | E | A | 0.0000 | |
| 216 | G | A | -2.4121 | |
| 217 | K | A | -2.6754 | |
| 218 | Y | A | 0.0000 | |
| 219 | I | A | 0.0000 | |
| 220 | D | A | -2.2834 | |
| 221 | Y | A | -0.5757 | |
| 222 | L | A | 0.0000 | |
| 223 | S | A | -0.8606 | |
| 224 | V | A | 0.7615 | |
| 225 | L | A | 0.5528 | |
| 226 | T | A | -0.7895 | |
| 227 | N | A | -1.5239 | |
| 228 | K | A | -2.0076 | |
| 229 | R | A | -2.4143 | |
| 230 | V | A | 0.0000 | |
| 231 | V | A | 0.0000 | |
| 232 | P | A | 0.0000 | |
| 233 | V | A | 0.0000 | |
| 234 | G | A | 0.0000 | |
| 235 | P | A | 0.0000 | |
| 236 | L | A | 0.0000 | |
| 237 | V | A | -0.9675 | |
| 238 | H | A | -2.1466 | |
| 239 | E | A | -3.3294 | |
| 240 | E | A | -3.2812 | |
| 241 | N | A | -3.0766 | |
| 242 | T | A | -2.1535 | |
| 243 | D | A | -2.3906 | |
| 244 | N | A | -2.3000 | |
| 245 | Y | A | -1.3303 | |
| 246 | M | A | -1.3128 | |
| 247 | L | A | -0.5762 | |
| 248 | E | A | -2.0492 | |
| 249 | N | A | -2.3407 | |
| 250 | K | A | -2.6058 | |
| 251 | Q | A | -2.4503 | |
| 252 | C | A | -1.3557 | |
| 253 | Y | A | -1.3621 | |
| 254 | D | A | -2.5593 | |
| 255 | H | A | -2.0772 | |
| 256 | I | A | 0.0000 | |
| 257 | F | A | -2.1097 | |
| 258 | E | A | -3.2790 | |
| 259 | W | A | -2.5722 | |
| 260 | L | A | 0.0000 | |
| 261 | D | A | -3.6922 | |
| 262 | R | A | -3.5049 | |
| 263 | K | A | -3.1509 | |
| 264 | N | A | -2.6934 | |
| 265 | G | A | -2.2632 | |
| 266 | R | A | -1.6296 | |
| 267 | S | A | -1.1348 | |
| 268 | T | A | 0.0000 | |
| 269 | I | A | 0.0000 | |
| 270 | F | A | 0.0000 | |
| 271 | A | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | F | A | 0.0000 | |
| 274 | G | A | -0.3764 | |
| 275 | S | A | -0.6860 | |
| 276 | E | A | -1.0470 | |
| 277 | Y | A | -0.1921 | |
| 278 | Y | A | -0.0959 | |
| 279 | L | A | -0.5192 | |
| 280 | S | A | -1.1202 | |
| 281 | E | A | -2.3054 | |
| 282 | S | A | -1.8856 | |
| 283 | E | A | -1.6577 | |
| 284 | I | A | 0.0000 | |
| 285 | E | A | -1.9143 | |
| 286 | E | A | -1.8894 | |
| 287 | I | A | 0.0000 | |
| 288 | A | A | 0.0000 | |
| 289 | Y | A | -0.5319 | |
| 290 | G | A | 0.0000 | |
| 291 | L | A | 0.0000 | |
| 292 | E | A | -0.4479 | |
| 293 | M | A | -0.5071 | |
| 294 | S | A | 0.0000 | |
| 295 | G | A | -0.6238 | |
| 296 | M | A | -0.3350 | |
| 297 | N | A | -1.2458 | |
| 298 | F | A | 0.0000 | |
| 299 | I | A | 0.0000 | |
| 300 | W | A | 0.0000 | |
| 301 | V | A | 0.0000 | |
| 302 | L | A | 0.0000 | |
| 303 | R | A | -0.6214 | |
| 304 | H | A | -0.5876 | |
| 305 | H | A | 0.4059 | |
| 306 | L | A | 1.5437 | |
| 307 | Y | A | 1.2585 | |
| 308 | D | A | -0.6091 | |
| 309 | K | A | -1.8689 | |
| 310 | I | A | -1.6277 | |
| 311 | K | A | -2.4156 | |
| 312 | N | A | -1.9147 | |
| 313 | V | A | 0.0000 | |
| 314 | Y | A | -0.8001 | |
| 315 | E | A | -2.3289 | |
| 316 | K | A | -2.0309 | |
| 317 | L | A | 0.0000 | |
| 318 | P | A | -1.4923 | |
| 319 | K | A | -2.1967 | |
| 320 | G | A | -1.3086 | |
| 321 | F | A | 0.0000 | |
| 322 | I | A | -0.7202 | |
| 323 | H | A | -1.7109 | |
| 324 | R | A | -1.9173 | |
| 325 | V | A | 0.0000 | |
| 326 | G | A | -1.9231 | |
| 327 | E | A | -2.5773 | |
| 328 | R | A | -2.0776 | |
| 329 | G | A | -1.2725 | |
| 330 | M | A | -0.4906 | |
| 331 | V | A | 0.0000 | |
| 332 | V | A | 0.0000 | |
| 333 | E | A | -1.1334 | |
| 334 | G | A | -0.6423 | |
| 335 | W | A | 0.2406 | |
| 336 | A | A | 0.0000 | |
| 337 | P | A | 0.0000 | |
| 338 | Q | A | -0.8421 | |
| 339 | R | A | -1.9933 | |
| 340 | R | A | -1.8463 | |
| 341 | I | A | 0.0000 | |
| 342 | L | A | 0.0000 | |
| 343 | A | A | -1.0378 | |
| 344 | H | A | -1.0468 | |
| 345 | P | A | -1.2603 | |
| 346 | S | A | 0.0000 | |
| 347 | V | A | 0.0000 | |
| 348 | G | A | 0.0000 | |
| 349 | G | A | 0.0000 | |
| 350 | F | A | 0.0000 | |
| 351 | M | A | 0.0000 | |
| 352 | S | A | 0.0000 | |
| 353 | H | A | -0.1459 | |
| 354 | C | A | 0.0000 | |
| 355 | G | A | -0.2113 | |
| 356 | W | A | 0.0000 | |
| 357 | S | A | -0.1349 | |
| 358 | S | A | 0.0000 | |
| 359 | V | A | 0.0000 | |
| 360 | M | A | 0.0000 | |
| 361 | E | A | 0.0000 | |
| 362 | G | A | 0.0000 | |
| 363 | V | A | 0.0000 | |
| 364 | F | A | 0.0000 | |
| 365 | S | A | -0.8154 | |
| 366 | G | A | -0.8009 | |
| 367 | V | A | 0.0000 | |
| 368 | P | A | 0.0000 | |
| 369 | I | A | 0.0000 | |
| 370 | V | A | 0.0000 | |
| 371 | A | A | 0.0000 | |
| 372 | L | A | 0.0000 | |
| 373 | P | A | 0.0000 | |
| 374 | M | A | 0.0000 | |
| 375 | H | A | 0.4221 | |
| 376 | L | A | 0.7159 | |
| 377 | D | A | 0.0130 | |
| 378 | Q | A | 0.0000 | |
| 379 | P | A | 0.0000 | |
| 380 | L | A | 0.0000 | |
| 381 | N | A | 0.0000 | |
| 382 | A | A | 0.0000 | |
| 383 | R | A | 0.0000 | |
| 384 | L | A | 0.0000 | |
| 385 | V | A | 0.0000 | |
| 386 | E | A | -1.5612 | |
| 387 | E | A | -1.6636 | |
| 388 | V | A | -1.0317 | |
| 389 | G | A | -1.4759 | |
| 390 | V | A | 0.0000 | |
| 391 | G | A | 0.0000 | |
| 392 | E | A | -0.7530 | |
| 393 | E | A | 0.0000 | |
| 394 | A | A | 0.0000 | |
| 395 | V | A | 0.2611 | |
| 396 | R | A | 0.0000 | |
| 397 | S | A | -2.0978 | |
| 398 | R | A | -3.2274 | |
| 399 | D | A | -3.3242 | |
| 400 | G | A | -2.5030 | |
| 401 | R | A | -2.9512 | |
| 402 | I | A | 0.0000 | |
| 403 | D | A | -2.1823 | |
| 404 | R | A | -2.2527 | |
| 405 | E | A | -2.5868 | |
| 406 | E | A | -1.8080 | |
| 407 | V | A | 0.0000 | |
| 408 | A | A | 0.0000 | |
| 409 | R | A | -2.4516 | |
| 410 | V | A | 0.0000 | |
| 411 | V | A | 0.0000 | |
| 412 | R | A | -1.6546 | |
| 413 | R | A | -1.8821 | |
| 414 | V | A | 0.0000 | |
| 415 | V | A | 0.0000 | |
| 416 | V | A | 0.0609 | |
| 417 | G | A | -1.4603 | |
| 418 | E | A | -2.9395 | |
| 419 | E | A | -3.1712 | |
| 420 | L | A | 0.0000 | |
| 421 | R | A | -2.5641 | |
| 422 | G | A | -2.8405 | |
| 423 | R | A | -3.0681 | |
| 424 | V | A | 0.0000 | |
| 425 | A | A | -1.9085 | |
| 426 | E | A | -2.6402 | |
| 427 | M | A | 0.0000 | |
| 428 | S | A | 0.0000 | |
| 429 | G | A | -2.6291 | |
| 430 | R | A | -2.9508 | |
| 431 | M | A | 0.0000 | |
| 432 | R | A | -3.9826 | |
| 433 | E | A | -3.9363 | |
| 434 | K | A | -3.7304 | |
| 435 | G | A | -3.0687 | |
| 436 | E | A | -3.8564 | |
| 437 | E | A | -3.7083 | |
| 438 | E | A | 0.0000 | |
| 439 | I | A | 0.0000 | |
| 440 | D | A | -3.4851 | |
| 441 | R | A | -3.5576 | |
| 442 | V | A | 0.0000 | |
| 443 | V | A | -2.1535 | |
| 444 | E | A | -3.1428 | |
| 445 | E | A | -2.3751 | |
| 446 | L | A | 0.0000 | |
| 447 | V | A | -2.0088 | |
| 448 | E | A | -3.4484 | |
| 449 | M | A | 0.0000 | |
| 450 | C | A | 0.0000 | |
| 451 | K | A | -3.8102 | |
| 452 | K | A | -3.4577 | |
| 453 | N | A | -2.9237 | |
| 454 | K | A | -3.4377 | |
| 455 | G | A | -2.4182 | |
| 456 | L | A | -2.1555 | |
| 457 | N | A | -2.4837 | |
| 458 | L | A | -1.4321 | |
| 459 | E | A | -3.0371 | |
| 460 | R | A | -3.1276 | |
| 461 | K | A | -2.8264 | |
| 462 | K | A | -3.5585 | |
| 463 | S | A | -2.2525 | |
| 464 | I | A | -0.7901 | |
| 465 | E | A | -2.8906 | |
| 466 | R | A | -2.3404 | |
| 467 | L | A | -0.1329 | |
| 468 | N | A | -1.0125 | |
| 469 | M | A | -0.1981 | |
| 470 | M | A | -0.0576 | |
| 471 | M | A | -0.5962 | |
| 472 | S | A | -0.9409 | |
| 473 | M | A | -1.3942 | |
| 474 | E | A | -3.3286 | |
| 475 | N | A | -3.5772 | |
| 476 | R | A | -3.9190 | |
| 477 | Q | A | -3.4516 | |
| 478 | D | A | -4.0869 | |
| 479 | R | A | -4.0747 | |
| 480 | M | A | -2.2043 | |
| 481 | L | A | -1.1755 | |
| 482 | S | A | -2.0176 | |
| 483 | E | A | -2.5683 | |
| 484 | N | A | -1.7947 | |
| 485 | A | A | -0.7331 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.9204 | 1.7344 | View | CSV | PDB |
| 4.5 | -0.9933 | 1.6847 | View | CSV | PDB |
| 5.0 | -1.0856 | 1.6182 | View | CSV | PDB |
| 5.5 | -1.1797 | 1.546 | View | CSV | PDB |
| 6.0 | -1.2575 | 1.5144 | View | CSV | PDB |
| 6.5 | -1.3075 | 1.5114 | View | CSV | PDB |
| 7.0 | -1.3286 | 1.4841 | View | CSV | PDB |
| 7.5 | -1.3291 | 1.5195 | View | CSV | PDB |
| 8.0 | -1.318 | 1.6502 | View | CSV | PDB |
| 8.5 | -1.2988 | 1.84 | View | CSV | PDB |
| 9.0 | -1.2712 | 2.0298 | View | CSV | PDB |