| Chain sequence(s) | MDTSSKSIRVLMLPWLAHGHISPFLQLGKSLAKRNFVSYICSSQINLDHIRKHLSPKDSISIKLVDLQIAATPDLPLHHHTTNGLPPHLMAPLKRALDQARPTFFTLLTTLKPDLVLYDFLMPWAPEEAAAALNIPAVLFFPTGAASTSLLVHHWLGDASSYPFPAIYFRENEHEIFNRLVNSAGSDTDDHIRVQDCLRRSSEIVLIKTFREMEGKYIDLLSELTQKKFVPVGPLVQEVGENVDEDMIVEWLDRRDQQSTVFASFGSEYFLSESEMEEIAHGLEMSGVGFVWVVRFPAGESKTVGEKLPEGFVERVRGRGMVVEGWVPQRRILSRESVGGFMSHCGWSSVMEGAYWGVPIIAVPMHLDQPLNARVVEEVGIGEEVVRSRAGRLERGEVARVVRKVVVEKSGEGVRQRAEEMSKKMRERGEAEVDGVEEEVEGLCRRRERCNLVSENSMDRLDFLVQQNREKMLSENT 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. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:21)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/cded1165745617/tmp/folded.pdb (00:08:21)
[INFO] Main: Simulation completed successfully. (00:10:55)
|
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 | 0.1294 | |
| 2 | D | A | -1.4028 | |
| 3 | T | A | -1.0705 | |
| 4 | S | A | -1.2492 | |
| 5 | S | A | -1.5842 | |
| 6 | K | A | -2.1279 | |
| 7 | S | A | -1.4628 | |
| 8 | I | A | -1.1582 | |
| 9 | R | A | -1.0343 | |
| 10 | V | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | L | 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 | -0.9152 | |
| 19 | G | A | -0.8688 | |
| 20 | H | A | -0.4306 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.3440 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | Q | A | -0.3286 | |
| 27 | L | A | 0.0000 | |
| 28 | G | A | 0.0000 | |
| 29 | K | A | -0.9301 | |
| 30 | S | A | 0.0000 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -1.1944 | |
| 33 | K | A | -2.1637 | |
| 34 | R | A | -1.8461 | |
| 35 | N | A | -2.0871 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.2707 | |
| 38 | S | A | 0.0000 | |
| 39 | Y | A | -0.0153 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | Q | A | -0.9642 | |
| 45 | I | A | -0.5590 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | D | A | -2.2682 | |
| 49 | H | A | -2.1569 | |
| 50 | I | A | 0.0000 | |
| 51 | R | A | -3.4197 | |
| 52 | K | A | -3.3634 | |
| 53 | H | A | -2.5959 | |
| 54 | L | A | -1.7736 | |
| 55 | S | A | -1.3433 | |
| 56 | P | A | -1.0375 | |
| 57 | K | A | -1.3812 | |
| 58 | D | A | -0.9754 | |
| 59 | S | A | -0.2204 | |
| 60 | I | A | 1.2148 | |
| 61 | S | A | -0.0485 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.2910 | |
| 64 | L | A | -0.4139 | |
| 65 | V | A | -0.1612 | |
| 66 | D | A | -0.7061 | |
| 67 | L | A | 0.0000 | |
| 68 | Q | A | -1.2931 | |
| 69 | I | A | 0.0000 | |
| 70 | A | A | -0.3020 | |
| 71 | A | A | -0.3359 | |
| 72 | T | A | -0.6020 | |
| 73 | P | A | -1.0544 | |
| 74 | D | A | -1.9874 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.5545 | |
| 77 | L | A | 0.1609 | |
| 78 | H | A | -0.8115 | |
| 79 | H | A | -0.7780 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | 0.0000 | |
| 83 | N | A | -1.4024 | |
| 84 | G | A | -1.1000 | |
| 85 | L | A | -0.8052 | |
| 86 | P | A | -0.6168 | |
| 87 | P | A | -0.7054 | |
| 88 | H | A | -1.2151 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -0.6087 | |
| 91 | A | A | -1.1889 | |
| 92 | P | A | -1.2743 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | 0.0000 | |
| 95 | R | A | -2.2411 | |
| 96 | A | A | -1.4961 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -1.8962 | |
| 99 | Q | A | -2.2073 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -1.6202 | |
| 102 | P | A | -0.7193 | |
| 103 | T | A | -0.6023 | |
| 104 | F | A | 0.0000 | |
| 105 | F | A | 0.4665 | |
| 106 | T | A | 0.1332 | |
| 107 | L | A | 0.1278 | |
| 108 | L | A | 0.0000 | |
| 109 | T | A | -0.0510 | |
| 110 | T | A | -0.1680 | |
| 111 | L | A | -0.4486 | |
| 112 | K | A | -1.3332 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.4001 | |
| 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 | 0.2392 | |
| 121 | L | A | 0.0000 | |
| 122 | M | A | 0.0000 | |
| 123 | P | A | -0.6844 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -1.9148 | |
| 128 | E | A | -1.0070 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -0.8753 | |
| 131 | A | A | -0.4797 | |
| 132 | A | A | -0.2844 | |
| 133 | L | A | -0.3568 | |
| 134 | N | A | -1.4896 | |
| 135 | I | A | 0.0000 | |
| 136 | P | A | 0.0000 | |
| 137 | A | A | 0.0000 | |
| 138 | V | A | 0.0000 | |
| 139 | L | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | F | A | 0.0000 | |
| 142 | P | A | 0.0000 | |
| 143 | T | A | -0.1494 | |
| 144 | G | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | S | A | 0.0000 | |
| 148 | T | A | 0.0000 | |
| 149 | S | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | L | A | -0.0042 | |
| 152 | V | A | 0.0000 | |
| 153 | H | A | -0.5506 | |
| 154 | H | A | -1.0248 | |
| 155 | W | A | -0.0858 | |
| 156 | L | A | 0.0655 | |
| 157 | G | A | -0.9015 | |
| 158 | D | A | -1.8729 | |
| 159 | A | A | -1.0441 | |
| 160 | S | A | -1.0082 | |
| 161 | S | A | -0.6966 | |
| 162 | Y | A | -0.3639 | |
| 163 | P | A | -0.1310 | |
| 164 | F | A | 0.0469 | |
| 165 | P | A | 0.0019 | |
| 166 | A | A | -0.1260 | |
| 167 | I | A | 0.0000 | |
| 168 | Y | A | 0.4191 | |
| 169 | F | A | -0.4201 | |
| 170 | R | A | -1.5615 | |
| 171 | E | A | -2.8181 | |
| 172 | N | A | -2.5300 | |
| 173 | E | A | 0.0000 | |
| 174 | H | A | -2.5788 | |
| 175 | E | A | -3.0768 | |
| 176 | I | A | -1.4669 | |
| 177 | F | A | -1.5031 | |
| 178 | N | A | -2.5676 | |
| 179 | R | A | -2.8235 | |
| 180 | L | A | -1.4140 | |
| 181 | V | A | 0.0000 | |
| 182 | N | A | -1.8851 | |
| 183 | S | A | -1.8656 | |
| 184 | A | A | -1.7271 | |
| 185 | G | A | -1.3396 | |
| 186 | S | A | -1.2286 | |
| 187 | D | A | -1.7979 | |
| 188 | T | A | -1.5997 | |
| 189 | D | A | -1.8081 | |
| 190 | D | A | -1.4139 | |
| 191 | H | A | -0.6389 | |
| 192 | I | A | 0.2162 | |
| 193 | R | A | -0.4356 | |
| 194 | V | A | -0.2647 | |
| 195 | Q | A | 0.0000 | |
| 196 | D | A | -0.9221 | |
| 197 | C | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | R | A | -2.6126 | |
| 200 | R | A | -2.0928 | |
| 201 | S | A | 0.0000 | |
| 202 | S | A | -1.4044 | |
| 203 | E | A | -2.5074 | |
| 204 | I | A | 0.0000 | |
| 205 | V | A | 0.0000 | |
| 206 | L | A | 0.0000 | |
| 207 | I | A | 0.0000 | |
| 208 | K | A | 0.0000 | |
| 209 | T | A | 0.0000 | |
| 210 | F | A | 0.0000 | |
| 211 | R | A | -2.3617 | |
| 212 | E | A | -2.2382 | |
| 213 | M | A | 0.0000 | |
| 214 | E | A | 0.0000 | |
| 215 | G | A | -1.7450 | |
| 216 | K | A | -1.8218 | |
| 217 | Y | A | 0.0000 | |
| 218 | I | A | 0.0000 | |
| 219 | D | A | -1.8962 | |
| 220 | L | A | -1.2553 | |
| 221 | L | A | 0.0000 | |
| 222 | S | A | -2.0501 | |
| 223 | E | A | -2.4356 | |
| 224 | L | A | -1.0603 | |
| 225 | T | A | -1.6277 | |
| 226 | Q | A | -2.5373 | |
| 227 | K | A | -2.5746 | |
| 228 | K | A | -2.4956 | |
| 229 | F | A | 0.0000 | |
| 230 | V | A | 0.0000 | |
| 231 | P | A | -0.5614 | |
| 232 | V | A | 0.0000 | |
| 233 | G | A | 0.0000 | |
| 234 | P | A | 0.0000 | |
| 235 | L | A | -0.4338 | |
| 236 | V | A | -0.8549 | |
| 237 | Q | A | -1.5095 | |
| 238 | E | A | -2.3819 | |
| 239 | V | A | -1.5620 | |
| 240 | G | A | -1.8185 | |
| 241 | E | A | -2.4403 | |
| 242 | N | A | -2.0463 | |
| 243 | V | A | -0.8937 | |
| 244 | D | A | -2.3123 | |
| 245 | E | A | -2.4500 | |
| 246 | D | A | -1.2271 | |
| 247 | M | A | -0.3771 | |
| 248 | I | A | 0.0000 | |
| 249 | V | A | 0.0000 | |
| 250 | E | A | -2.4985 | |
| 251 | W | A | -1.5417 | |
| 252 | L | A | 0.0000 | |
| 253 | D | A | -4.0000 | |
| 254 | R | A | -3.7565 | |
| 255 | R | A | -3.7104 | |
| 256 | D | A | -3.7755 | |
| 257 | Q | A | -3.5825 | |
| 258 | Q | A | -1.9760 | |
| 259 | S | A | -1.3275 | |
| 260 | T | A | 0.0000 | |
| 261 | V | A | 0.0000 | |
| 262 | F | A | 0.0000 | |
| 263 | A | A | 0.0000 | |
| 264 | S | A | 0.0000 | |
| 265 | F | A | 0.0000 | |
| 266 | G | A | -0.3113 | |
| 267 | S | A | -0.6235 | |
| 268 | E | A | -1.0921 | |
| 269 | Y | A | -0.1404 | |
| 270 | F | A | 0.2619 | |
| 271 | L | A | -0.2207 | |
| 272 | S | A | -0.9043 | |
| 273 | E | A | -2.1965 | |
| 274 | S | A | -1.8254 | |
| 275 | E | A | 0.0000 | |
| 276 | M | A | 0.0000 | |
| 277 | E | A | -2.1708 | |
| 278 | E | A | -1.9356 | |
| 279 | I | A | 0.0000 | |
| 280 | A | A | 0.0000 | |
| 281 | H | A | -0.8083 | |
| 282 | G | A | 0.0000 | |
| 283 | L | A | 0.0000 | |
| 284 | E | A | -0.5686 | |
| 285 | M | A | -0.2624 | |
| 286 | S | A | 0.0000 | |
| 287 | G | A | -0.5249 | |
| 288 | V | A | 0.0000 | |
| 289 | G | A | -0.7656 | |
| 290 | F | A | 0.0000 | |
| 291 | V | A | 0.0000 | |
| 292 | W | A | 0.0000 | |
| 293 | V | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | R | A | -0.6537 | |
| 296 | F | A | -0.7665 | |
| 297 | P | A | -0.5871 | |
| 298 | A | A | -0.6711 | |
| 299 | G | A | -1.0634 | |
| 300 | E | A | -1.4838 | |
| 301 | S | A | -1.4796 | |
| 302 | K | A | -2.2878 | |
| 303 | T | A | -1.7855 | |
| 304 | V | A | -1.2523 | |
| 305 | G | A | -1.7442 | |
| 306 | E | A | -2.9447 | |
| 307 | K | A | -2.5499 | |
| 308 | L | A | 0.0000 | |
| 309 | P | A | 0.0000 | |
| 310 | E | A | -2.7896 | |
| 311 | G | A | -2.1388 | |
| 312 | F | A | 0.0000 | |
| 313 | V | A | -1.4677 | |
| 314 | E | A | -3.1694 | |
| 315 | R | A | -3.1641 | |
| 316 | V | A | 0.0000 | |
| 317 | R | A | -3.0122 | |
| 318 | G | A | -1.8913 | |
| 319 | R | A | -1.5127 | |
| 320 | G | A | -1.1383 | |
| 321 | M | A | -0.1070 | |
| 322 | V | A | -0.0668 | |
| 323 | V | A | 0.0000 | |
| 324 | E | A | -1.5488 | |
| 325 | G | A | -0.4974 | |
| 326 | W | A | 0.6898 | |
| 327 | V | A | 0.2049 | |
| 328 | P | A | -0.0843 | |
| 329 | Q | A | -0.4258 | |
| 330 | R | A | -1.2365 | |
| 331 | R | A | -0.9719 | |
| 332 | I | A | 0.0000 | |
| 333 | L | A | 0.0000 | |
| 334 | S | A | -1.0885 | |
| 335 | R | A | -2.2505 | |
| 336 | E | A | -3.2321 | |
| 337 | S | A | 0.0000 | |
| 338 | V | A | 0.0000 | |
| 339 | G | A | 0.0000 | |
| 340 | G | A | 0.0000 | |
| 341 | F | A | 0.0000 | |
| 342 | M | A | 0.0000 | |
| 343 | S | A | 0.0000 | |
| 344 | H | A | -0.1510 | |
| 345 | C | A | 0.0000 | |
| 346 | G | A | -0.1960 | |
| 347 | W | A | 0.0000 | |
| 348 | S | A | -0.1394 | |
| 349 | S | A | 0.0000 | |
| 350 | V | A | 0.0000 | |
| 351 | M | A | 0.0000 | |
| 352 | E | A | 0.0000 | |
| 353 | G | A | 0.0000 | |
| 354 | A | A | 0.0000 | |
| 355 | Y | A | 0.0000 | |
| 356 | W | A | -1.1410 | |
| 357 | G | A | -1.8074 | |
| 358 | V | A | 0.0000 | |
| 359 | P | A | 0.0000 | |
| 360 | I | A | 0.0000 | |
| 361 | I | A | 0.0000 | |
| 362 | A | A | 0.0000 | |
| 363 | V | A | 0.0000 | |
| 364 | P | A | 0.0000 | |
| 365 | M | A | 0.0000 | |
| 366 | H | A | -0.0613 | |
| 367 | L | A | 0.3940 | |
| 368 | D | A | 0.1494 | |
| 369 | Q | A | 0.0000 | |
| 370 | P | A | 0.0000 | |
| 371 | L | A | 0.0000 | |
| 372 | N | A | 0.0000 | |
| 373 | A | A | 0.0000 | |
| 374 | R | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | V | A | 0.0000 | |
| 377 | E | A | -1.1393 | |
| 378 | E | A | -1.0789 | |
| 379 | V | A | -0.6785 | |
| 380 | G | A | 0.0000 | |
| 381 | I | A | 0.0000 | |
| 382 | G | A | 0.0000 | |
| 383 | E | A | -0.4899 | |
| 384 | E | A | 0.0000 | |
| 385 | V | A | 0.0000 | |
| 386 | V | A | -0.1873 | |
| 387 | R | A | -1.5248 | |
| 388 | S | A | -1.9465 | |
| 389 | R | A | -2.6566 | |
| 390 | A | A | -1.8262 | |
| 391 | G | A | -2.1285 | |
| 392 | R | A | -2.7293 | |
| 393 | L | A | 0.0000 | |
| 394 | E | A | -2.4458 | |
| 395 | R | A | -1.8448 | |
| 396 | G | A | -1.1726 | |
| 397 | E | A | -1.3323 | |
| 398 | V | A | 0.0000 | |
| 399 | A | A | 0.0000 | |
| 400 | R | A | -2.0330 | |
| 401 | V | A | 0.0000 | |
| 402 | V | A | 0.0000 | |
| 403 | R | A | -1.8924 | |
| 404 | K | A | -1.8438 | |
| 405 | V | A | 0.0000 | |
| 406 | V | A | 0.0000 | |
| 407 | V | A | -0.1325 | |
| 408 | E | A | -2.1409 | |
| 409 | K | A | -2.5890 | |
| 410 | S | A | -1.7714 | |
| 411 | G | A | 0.0000 | |
| 412 | E | A | -2.1782 | |
| 413 | G | A | -1.7876 | |
| 414 | V | A | 0.0000 | |
| 415 | R | A | -2.1656 | |
| 416 | Q | A | -3.0161 | |
| 417 | R | A | -3.0498 | |
| 418 | A | A | 0.0000 | |
| 419 | E | A | -3.6393 | |
| 420 | E | A | -3.7903 | |
| 421 | M | A | 0.0000 | |
| 422 | S | A | 0.0000 | |
| 423 | K | A | -3.8302 | |
| 424 | K | A | -3.3793 | |
| 425 | M | A | 0.0000 | |
| 426 | R | A | -3.5543 | |
| 427 | E | A | -3.8184 | |
| 428 | R | A | -3.5400 | |
| 429 | G | A | 0.0000 | |
| 430 | E | A | -2.5478 | |
| 431 | A | A | -2.0459 | |
| 432 | E | A | -1.5795 | |
| 433 | V | A | 0.0000 | |
| 434 | D | A | -2.3548 | |
| 435 | G | A | -1.8213 | |
| 436 | V | A | 0.0000 | |
| 437 | E | A | -2.5628 | |
| 438 | E | A | -3.1606 | |
| 439 | E | A | -2.7141 | |
| 440 | V | A | 0.0000 | |
| 441 | E | A | -3.0643 | |
| 442 | G | A | -2.5171 | |
| 443 | L | A | 0.0000 | |
| 444 | C | A | -2.5346 | |
| 445 | R | A | -3.8494 | |
| 446 | R | A | -3.1847 | |
| 447 | R | A | -2.6932 | |
| 448 | E | A | -3.2699 | |
| 449 | R | A | -2.4874 | |
| 450 | C | A | -1.1296 | |
| 451 | N | A | -1.1667 | |
| 452 | L | A | 0.0479 | |
| 453 | V | A | 0.6525 | |
| 454 | S | A | -0.7334 | |
| 455 | E | A | -1.7364 | |
| 456 | N | A | -1.9070 | |
| 457 | S | A | -1.0810 | |
| 458 | M | A | -0.9020 | |
| 459 | D | A | -2.2888 | |
| 460 | R | A | -1.7986 | |
| 461 | L | A | 0.1980 | |
| 462 | D | A | -0.8262 | |
| 463 | F | A | 0.6782 | |
| 464 | L | A | 0.8290 | |
| 465 | V | A | 0.1580 | |
| 466 | Q | A | -1.6263 | |
| 467 | Q | A | -1.7064 | |
| 468 | N | A | -2.4346 | |
| 469 | R | A | -2.8485 | |
| 470 | E | A | -3.3911 | |
| 471 | K | A | -3.1594 | |
| 472 | M | A | -1.7431 | |
| 473 | L | A | -0.9351 | |
| 474 | S | A | -1.8237 | |
| 475 | E | A | -2.3799 | |
| 476 | N | A | -1.7355 | |
| 477 | T | A | -0.8579 |
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 | -0.8176 | 3.6428 | View | CSV | PDB |
| 4.5 | -0.8991 | 3.3908 | View | CSV | PDB |
| 5.0 | -1.0021 | 3.0911 | View | CSV | PDB |
| 5.5 | -1.1093 | 2.9409 | View | CSV | PDB |
| 6.0 | -1.2039 | 2.8447 | View | CSV | PDB |
| 6.5 | -1.2723 | 2.7653 | View | CSV | PDB |
| 7.0 | -1.31 | 2.715 | View | CSV | PDB |
| 7.5 | -1.3252 | 2.6915 | View | CSV | PDB |
| 8.0 | -1.3275 | 2.6826 | View | CSV | PDB |
| 8.5 | -1.321 | 2.6797 | View | CSV | PDB |
| 9.0 | -1.3055 | 2.6787 | 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