| Chain sequence(s) | MTLPGHPTGMARPRGAGPCSPGLERAPRRSVGELRLLFEARCAAVAAAAAAGEPRARGAKRRGGQVPNGLPRAAPAPVIPQLTVTSEEDVAPASPGPPDREGNWLPAAGSHLQQPRRLSTSSLSSTGSSSLLEDSEDDLLSDSESRSRGNVQLETSEDVGQKSHWQKIRTMVNLPVMSPFKKRYSWVQLAGHTGSFKAAGTSGLILKRSSEPEHYCLVRLMADVLRGCVPAFHGVVERDGESYLQLQDLLDGFDGPCVLDCKMGVRTYLEEELTKARERPKLRKDMYKKMLAVDPEAPTEEEHAQRAVTKPRYMQWREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVTRVFEEFMQGDAEVLKRYLNRLQQIRDTLEISDFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILANLAER 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] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:06)
[INFO] FoldX: Starting FoldX energy minimization (00:00:07)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:23:18)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/da62747d0b2c73/tmp/folded.pdb (00:23:18)
[INFO] Main: Simulation completed successfully. (00:29:03)
|
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 | 1.3495 | |
| 2 | T | A | 1.1334 | |
| 3 | L | A | 1.4157 | |
| 4 | P | A | 0.0890 | |
| 5 | G | A | -0.8161 | |
| 6 | H | A | -1.2515 | |
| 7 | P | A | -0.8425 | |
| 8 | T | A | -0.3703 | |
| 9 | G | A | -0.0325 | |
| 10 | M | A | 0.3822 | |
| 11 | A | A | -0.4666 | |
| 12 | R | A | -2.0590 | |
| 13 | P | A | -2.1260 | |
| 14 | R | A | -2.6355 | |
| 15 | G | A | -1.6525 | |
| 16 | A | A | -0.8825 | |
| 17 | G | A | -0.7327 | |
| 18 | P | A | -0.1899 | |
| 19 | C | A | 0.2512 | |
| 20 | S | A | 0.0006 | |
| 21 | P | A | -0.2722 | |
| 22 | G | A | -0.6179 | |
| 23 | L | A | -0.1866 | |
| 24 | E | A | -2.1670 | |
| 25 | R | A | -2.6988 | |
| 26 | A | A | -1.8892 | |
| 27 | P | A | -2.1888 | |
| 28 | R | A | -2.6213 | |
| 29 | R | A | -1.9369 | |
| 30 | S | A | -0.7439 | |
| 31 | V | A | 0.8615 | |
| 32 | G | A | 0.2445 | |
| 33 | E | A | -0.4833 | |
| 34 | L | A | 0.2476 | |
| 35 | R | A | -0.6654 | |
| 36 | L | A | 0.7672 | |
| 37 | L | A | 0.6479 | |
| 38 | F | A | 0.7210 | |
| 39 | E | A | -0.9872 | |
| 40 | A | A | -0.1975 | |
| 41 | R | A | -0.6987 | |
| 42 | C | A | 0.6421 | |
| 43 | A | A | 0.3061 | |
| 44 | A | A | 0.5492 | |
| 45 | V | A | 1.7028 | |
| 46 | A | A | 0.9856 | |
| 47 | A | A | 0.6300 | |
| 48 | A | A | 0.6239 | |
| 49 | A | A | 0.3342 | |
| 50 | A | A | 0.0607 | |
| 51 | A | A | -0.3945 | |
| 52 | G | A | -1.5479 | |
| 53 | E | A | -2.5878 | |
| 54 | P | A | -2.3392 | |
| 55 | R | A | -3.0011 | |
| 56 | A | A | -2.1475 | |
| 57 | R | A | -2.5622 | |
| 58 | G | A | -1.9458 | |
| 59 | A | A | -1.7796 | |
| 60 | K | A | -3.1030 | |
| 61 | R | A | -3.6951 | |
| 62 | R | A | -3.4347 | |
| 63 | G | A | -2.2646 | |
| 64 | G | A | -1.2734 | |
| 65 | Q | A | -0.7187 | |
| 66 | V | A | 0.6649 | |
| 67 | P | A | -0.2380 | |
| 68 | N | A | -0.9375 | |
| 69 | G | A | -0.6621 | |
| 70 | L | A | 0.4942 | |
| 71 | P | A | -0.6206 | |
| 72 | R | A | -1.6312 | |
| 73 | A | A | -0.7313 | |
| 74 | A | A | -0.5277 | |
| 75 | P | A | -0.2247 | |
| 76 | A | A | 0.5128 | |
| 77 | P | A | 1.0429 | |
| 78 | V | A | 2.4197 | |
| 79 | I | A | 2.5322 | |
| 80 | P | A | 0.9088 | |
| 81 | Q | A | 0.3361 | |
| 82 | L | A | 1.5589 | |
| 83 | T | A | 1.1354 | |
| 84 | V | A | 1.6865 | |
| 85 | T | A | 0.0749 | |
| 86 | S | A | -1.4079 | |
| 87 | E | A | -2.8892 | |
| 88 | E | A | -3.1624 | |
| 89 | D | A | -2.3743 | |
| 90 | V | A | 0.1277 | |
| 91 | A | A | 0.1039 | |
| 92 | P | A | 0.0039 | |
| 93 | A | A | 0.0105 | |
| 94 | S | A | -0.4686 | |
| 95 | P | A | -0.6696 | |
| 96 | G | A | -1.0468 | |
| 97 | P | A | -1.2809 | |
| 98 | P | A | -2.0324 | |
| 99 | D | A | -3.4753 | |
| 100 | R | A | -3.9703 | |
| 101 | E | A | -3.6980 | |
| 102 | G | A | -2.2280 | |
| 103 | N | A | -1.2722 | |
| 104 | W | A | 0.8982 | |
| 105 | L | A | 1.6465 | |
| 106 | P | A | 0.8722 | |
| 107 | A | A | 0.1599 | |
| 108 | A | A | -0.2335 | |
| 109 | G | A | -0.7573 | |
| 110 | S | A | -0.5945 | |
| 111 | H | A | -0.7148 | |
| 112 | L | A | 0.1213 | |
| 113 | Q | A | -1.2445 | |
| 114 | Q | A | -1.8663 | |
| 115 | P | A | -2.3318 | |
| 116 | R | A | -2.8622 | |
| 117 | R | A | -2.1856 | |
| 118 | L | A | 0.1744 | |
| 119 | S | A | 0.1125 | |
| 120 | T | A | -0.0021 | |
| 121 | S | A | -0.0785 | |
| 122 | S | A | 0.3700 | |
| 123 | L | A | 1.2526 | |
| 124 | S | A | 0.3859 | |
| 125 | S | A | -0.1500 | |
| 126 | T | A | -0.4943 | |
| 127 | G | A | -0.6936 | |
| 128 | S | A | -0.6071 | |
| 129 | S | A | -0.1815 | |
| 130 | S | A | 0.5076 | |
| 131 | L | A | 1.3059 | |
| 132 | L | A | 0.8865 | |
| 133 | E | A | -1.8620 | |
| 134 | D | A | -3.0945 | |
| 135 | S | A | -2.8511 | |
| 136 | E | A | -3.3650 | |
| 137 | D | A | -3.0116 | |
| 138 | D | A | -2.5745 | |
| 139 | L | A | -0.0661 | |
| 140 | L | A | 0.2657 | |
| 141 | S | A | -0.9534 | |
| 142 | D | A | -2.2933 | |
| 143 | S | A | -2.5078 | |
| 144 | E | A | -3.2831 | |
| 145 | S | A | -2.6494 | |
| 146 | R | A | -3.5292 | |
| 147 | S | A | -2.7444 | |
| 148 | R | A | -3.0318 | |
| 149 | G | A | -2.1827 | |
| 150 | N | A | -1.5568 | |
| 151 | V | A | -0.4914 | |
| 152 | Q | A | -0.9301 | |
| 153 | L | A | -0.2831 | |
| 154 | E | A | -1.7691 | |
| 155 | T | A | -1.6972 | |
| 156 | S | A | -1.7133 | |
| 157 | E | A | -2.6253 | |
| 158 | D | A | -2.1921 | |
| 159 | V | A | -0.3518 | |
| 160 | G | A | -1.3934 | |
| 161 | Q | A | -2.3295 | |
| 162 | K | A | -2.3574 | |
| 163 | S | A | -1.8003 | |
| 164 | H | A | -1.6662 | |
| 165 | W | A | -0.2687 | |
| 166 | Q | A | -1.5474 | |
| 167 | K | A | -1.5837 | |
| 168 | I | A | 0.3323 | |
| 169 | R | A | -1.0731 | |
| 170 | T | A | 0.2537 | |
| 171 | M | A | 1.6496 | |
| 172 | V | A | 1.9085 | |
| 173 | N | A | 0.7793 | |
| 174 | L | A | 2.1475 | |
| 175 | P | A | 1.5508 | |
| 176 | V | A | 2.3789 | |
| 177 | M | A | 2.2783 | |
| 178 | S | A | 1.2386 | |
| 179 | P | A | 0.3924 | |
| 180 | F | A | 0.3145 | |
| 181 | K | A | -2.1354 | |
| 182 | K | A | -2.9551 | |
| 183 | R | A | -2.5117 | |
| 184 | Y | A | -1.3275 | |
| 185 | S | A | -0.5390 | |
| 186 | W | A | -0.1205 | |
| 187 | V | A | 0.1845 | |
| 188 | Q | A | -0.5394 | |
| 189 | L | A | 0.0000 | |
| 190 | A | A | -0.7241 | |
| 191 | G | A | -1.4020 | |
| 192 | H | A | -1.3776 | |
| 193 | T | A | -1.3537 | |
| 194 | G | A | -0.7348 | |
| 195 | S | A | -0.6148 | |
| 196 | F | A | -0.4708 | |
| 197 | K | A | -0.8630 | |
| 198 | A | A | -0.2415 | |
| 199 | A | A | -0.4839 | |
| 200 | G | A | -0.5948 | |
| 201 | T | A | -0.3724 | |
| 202 | S | A | -1.0646 | |
| 203 | G | A | -0.9238 | |
| 204 | L | A | -0.7818 | |
| 205 | I | A | 0.0000 | |
| 206 | L | A | 0.0000 | |
| 207 | K | A | -0.6334 | |
| 208 | R | A | -1.4760 | |
| 209 | S | A | -1.1950 | |
| 210 | S | A | -1.1298 | |
| 211 | E | A | -1.9598 | |
| 212 | P | A | -1.2054 | |
| 213 | E | A | 0.0000 | |
| 214 | H | A | -0.5267 | |
| 215 | Y | A | -0.0133 | |
| 216 | C | A | 0.0000 | |
| 217 | L | A | 0.0000 | |
| 218 | V | A | 0.7137 | |
| 219 | R | A | -0.7645 | |
| 220 | L | A | 0.0000 | |
| 221 | M | A | -0.3672 | |
| 222 | A | A | -0.3242 | |
| 223 | D | A | -0.3229 | |
| 224 | V | A | 0.8354 | |
| 225 | L | A | 0.0000 | |
| 226 | R | A | -1.5442 | |
| 227 | G | A | -1.0237 | |
| 228 | C | A | 0.0000 | |
| 229 | V | A | 0.0000 | |
| 230 | P | A | 0.0000 | |
| 231 | A | A | -0.6462 | |
| 232 | F | A | -0.2800 | |
| 233 | H | A | -0.6673 | |
| 234 | G | A | 0.0331 | |
| 235 | V | A | -0.0804 | |
| 236 | V | A | -1.1015 | |
| 237 | E | A | -3.2373 | |
| 238 | R | A | -3.8628 | |
| 239 | D | A | -3.5282 | |
| 240 | G | A | -2.7901 | |
| 241 | E | A | -3.0047 | |
| 242 | S | A | -2.0311 | |
| 243 | Y | A | 0.0000 | |
| 244 | L | A | 0.0000 | |
| 245 | Q | A | -0.7387 | |
| 246 | L | A | 0.0000 | |
| 247 | Q | A | -0.9927 | |
| 248 | D | A | -1.0457 | |
| 249 | L | A | 0.0000 | |
| 250 | L | A | -0.7895 | |
| 251 | D | A | -1.8801 | |
| 252 | G | A | -1.6302 | |
| 253 | F | A | 0.0000 | |
| 254 | D | A | -1.4522 | |
| 255 | G | A | -0.9864 | |
| 256 | P | A | -0.9534 | |
| 257 | C | A | 0.0000 | |
| 258 | V | A | 0.0000 | |
| 259 | L | A | 0.0000 | |
| 260 | D | A | 0.0000 | |
| 261 | C | A | 0.0000 | |
| 262 | K | A | -0.2977 | |
| 263 | M | A | 0.0000 | |
| 264 | G | A | 0.0000 | |
| 265 | V | A | 0.1964 | |
| 266 | R | A | 0.0000 | |
| 267 | T | A | 0.0000 | |
| 268 | Y | A | 0.0000 | |
| 269 | L | A | 0.0000 | |
| 270 | E | A | -2.0337 | |
| 271 | E | A | -2.5219 | |
| 272 | E | A | -1.7311 | |
| 273 | L | A | 0.0000 | |
| 274 | T | A | -2.7571 | |
| 275 | K | A | -3.3985 | |
| 276 | A | A | -3.3250 | |
| 277 | R | A | -3.9906 | |
| 278 | E | A | -4.1098 | |
| 279 | R | A | -3.9222 | |
| 280 | P | A | -2.8800 | |
| 281 | K | A | -2.3783 | |
| 282 | L | A | -1.3330 | |
| 283 | R | A | -2.0741 | |
| 284 | K | A | -3.3043 | |
| 285 | D | A | -3.0770 | |
| 286 | M | A | 0.0000 | |
| 287 | Y | A | 0.0000 | |
| 288 | K | A | -2.9270 | |
| 289 | K | A | -1.6175 | |
| 290 | M | A | 0.0000 | |
| 291 | L | A | -0.9277 | |
| 292 | A | A | -0.1938 | |
| 293 | V | A | -0.0303 | |
| 294 | D | A | -1.0400 | |
| 295 | P | A | -1.3543 | |
| 296 | E | A | -2.2314 | |
| 297 | A | A | -1.1981 | |
| 298 | P | A | 0.0000 | |
| 299 | T | A | -2.2623 | |
| 300 | E | A | -3.3679 | |
| 301 | E | A | -3.3139 | |
| 302 | E | A | -2.6400 | |
| 303 | H | A | -2.8205 | |
| 304 | A | A | -2.1413 | |
| 305 | Q | A | -2.5211 | |
| 306 | R | A | -3.5682 | |
| 307 | A | A | 0.0000 | |
| 308 | V | A | 0.0000 | |
| 309 | T | A | -1.2628 | |
| 310 | K | A | -0.8395 | |
| 311 | P | A | 0.0000 | |
| 312 | R | A | -0.7879 | |
| 313 | Y | A | 0.0000 | |
| 314 | M | A | -0.4809 | |
| 315 | Q | A | -0.7614 | |
| 316 | W | A | -0.3840 | |
| 317 | R | A | -0.4221 | |
| 318 | E | A | 0.0000 | |
| 319 | G | A | -0.4951 | |
| 320 | I | A | -0.4593 | |
| 321 | S | A | 0.0000 | |
| 322 | S | A | 0.0000 | |
| 323 | S | A | 0.0000 | |
| 324 | T | A | -0.2979 | |
| 325 | T | A | -0.4367 | |
| 326 | L | A | 0.0000 | |
| 327 | G | A | 0.0000 | |
| 328 | F | A | 0.0000 | |
| 329 | R | A | 0.0000 | |
| 330 | I | A | 0.0000 | |
| 331 | E | A | -0.6627 | |
| 332 | G | A | 0.0000 | |
| 333 | I | A | 0.0000 | |
| 334 | K | A | 0.0000 | |
| 335 | K | A | -1.1319 | |
| 336 | A | A | -1.3468 | |
| 337 | D | A | -1.9765 | |
| 338 | G | A | -1.2812 | |
| 339 | S | A | -0.9070 | |
| 340 | C | A | -0.5559 | |
| 341 | S | A | -0.6545 | |
| 342 | T | A | -1.3328 | |
| 343 | D | A | -1.8953 | |
| 344 | F | A | -1.3697 | |
| 345 | K | A | -1.2959 | |
| 346 | T | A | -1.0584 | |
| 347 | T | A | -1.9461 | |
| 348 | R | A | -2.4735 | |
| 349 | S | A | -2.3448 | |
| 350 | R | A | -2.9960 | |
| 351 | E | A | -3.4201 | |
| 352 | Q | A | -2.9793 | |
| 353 | V | A | 0.0000 | |
| 354 | T | A | 0.0000 | |
| 355 | R | A | -2.9085 | |
| 356 | V | A | -1.8096 | |
| 357 | F | A | 0.0000 | |
| 358 | E | A | -2.3878 | |
| 359 | E | A | -2.9557 | |
| 360 | F | A | 0.0000 | |
| 361 | M | A | 0.0000 | |
| 362 | Q | A | -2.2742 | |
| 363 | G | A | -1.8869 | |
| 364 | D | A | -2.1172 | |
| 365 | A | A | -1.8370 | |
| 366 | E | A | -2.8710 | |
| 367 | V | A | 0.0000 | |
| 368 | L | A | 0.0000 | |
| 369 | K | A | -2.7754 | |
| 370 | R | A | -2.9261 | |
| 371 | Y | A | 0.0000 | |
| 372 | L | A | -1.6947 | |
| 373 | N | A | -2.4502 | |
| 374 | R | A | -1.9526 | |
| 375 | L | A | 0.0000 | |
| 376 | Q | A | -2.0761 | |
| 377 | Q | A | -2.2236 | |
| 378 | I | A | 0.0000 | |
| 379 | R | A | -1.6865 | |
| 380 | D | A | -1.8789 | |
| 381 | T | A | -0.8422 | |
| 382 | L | A | 0.0000 | |
| 383 | E | A | -0.7752 | |
| 384 | I | A | 0.9984 | |
| 385 | S | A | 0.0000 | |
| 386 | D | A | -1.5504 | |
| 387 | F | A | 0.0000 | |
| 388 | F | A | 0.0000 | |
| 389 | R | A | -1.0792 | |
| 390 | R | A | -1.9222 | |
| 391 | H | A | 0.0000 | |
| 392 | E | A | 0.0000 | |
| 393 | V | A | 0.0000 | |
| 394 | I | A | 0.0000 | |
| 395 | G | A | -0.4317 | |
| 396 | S | A | 0.0000 | |
| 397 | S | A | 0.0000 | |
| 398 | L | A | 0.0000 | |
| 399 | L | A | 0.1366 | |
| 400 | F | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | H | A | 0.0000 | |
| 403 | D | A | 0.0000 | |
| 404 | H | A | -1.2486 | |
| 405 | C | A | -0.6795 | |
| 406 | H | A | -1.9012 | |
| 407 | R | A | -1.7728 | |
| 408 | A | A | -1.3695 | |
| 409 | G | A | 0.0000 | |
| 410 | V | A | 0.0000 | |
| 411 | W | A | 0.1579 | |
| 412 | L | A | 0.0000 | |
| 413 | I | A | -0.1098 | |
| 414 | D | A | -1.0080 | |
| 415 | F | A | 0.0000 | |
| 416 | G | A | -0.8461 | |
| 417 | K | A | -0.9305 | |
| 418 | T | A | 0.0000 | |
| 419 | T | A | -0.3249 | |
| 420 | P | A | -0.6882 | |
| 421 | L | A | -0.9463 | |
| 422 | P | A | -1.3979 | |
| 423 | D | A | -2.3696 | |
| 424 | G | A | -1.6939 | |
| 425 | Q | A | -1.4569 | |
| 426 | I | A | -0.0759 | |
| 427 | L | A | 0.0000 | |
| 428 | D | A | -0.8653 | |
| 429 | H | A | 0.0000 | |
| 430 | R | A | -1.2934 | |
| 431 | R | A | -2.2114 | |
| 432 | P | A | -1.6823 | |
| 433 | W | A | -1.8160 | |
| 434 | E | A | -3.1042 | |
| 435 | E | A | -2.9958 | |
| 436 | G | A | -2.2325 | |
| 437 | N | A | -1.7722 | |
| 438 | R | A | -1.3883 | |
| 439 | E | A | 0.0000 | |
| 440 | D | A | 0.0000 | |
| 441 | G | A | 0.0000 | |
| 442 | Y | A | 0.0000 | |
| 443 | L | A | 0.0000 | |
| 444 | L | A | -0.1429 | |
| 445 | G | A | 0.0000 | |
| 446 | L | A | 0.0000 | |
| 447 | D | A | -0.4730 | |
| 448 | N | A | -0.3635 | |
| 449 | L | A | 0.0000 | |
| 450 | I | A | -0.5082 | |
| 451 | G | A | -0.6525 | |
| 452 | I | A | 0.0000 | |
| 453 | L | A | 0.0000 | |
| 454 | A | A | -1.3743 | |
| 455 | N | A | -2.2885 | |
| 456 | L | A | 0.0000 | |
| 457 | A | A | -2.3507 | |
| 458 | E | A | -3.1153 | |
| 459 | R | A | -2.9916 |
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 | -0.5948 | 5.0523 | View | CSV | PDB |
| 4.5 | -0.6777 | 5.0523 | View | CSV | PDB |
| 5.0 | -0.7808 | 5.0523 | View | CSV | PDB |
| 5.5 | -0.8874 | 5.0523 | View | CSV | PDB |
| 6.0 | -0.9799 | 5.0523 | View | CSV | PDB |
| 6.5 | -1.045 | 5.0523 | View | CSV | PDB |
| 7.0 | -1.0813 | 5.0523 | View | CSV | PDB |
| 7.5 | -1.098 | 5.0523 | View | CSV | PDB |
| 8.0 | -1.1036 | 5.0523 | View | CSV | PDB |
| 8.5 | -1.1007 | 5.0523 | View | CSV | PDB |
| 9.0 | -1.0883 | 5.0523 | 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