| Chain sequence(s) | MDTRSRSTRVLMFPWLAHGHISPFLQLAKSLAKRNFVTYICSSQINLNSLKKKISTKDAISIKLVELLIPTTPELPPHYHTTNGLPPHLMGPLKKALDEARPAFATLLSTLGPDLVIYDFLQPWAPEEAASHNIPAVLFFSAGAGACSLMLHHFVYSSSEFPFPEIHFKKKEHAAFSHLEKDEDERVGGCFRRSCDLVLIKSFREMEGKYMDFLSALTGKKFVPVGPLVPREPADEGDRKHDHFVEWLDGKGIGTTVFVSFGTEYFLSEKEIEEIAHGLEMSGVNFIWVVRFPLSERAYKIEERLPLGFVERVGGRGMVVEGWAPQRVILSHPSVGGFLSHCGWSSVMEGLYSGVPIIALPMQLDQPLNARVVAEVGVGEEVVRGGGEGSLERREVARVVRKLMVEESGEPVRRRVAEMSERMRRKGEEEIDGVVEEMVRLCWKGGEMNIESEDYMMKLNRMIEENEEERRSSENTWVKFN 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 (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:18:42)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f3f0a14e6d6c12/tmp/folded.pdb (00:18:42)
[INFO] Main: Simulation completed successfully. (00:23:34)
|
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 | -0.0723 | |
| 2 | D | A | -1.8826 | |
| 3 | T | A | -2.0365 | |
| 4 | R | A | -2.8510 | |
| 5 | S | A | -2.9369 | |
| 6 | R | A | -2.7531 | |
| 7 | S | A | -1.5697 | |
| 8 | T | A | 0.0000 | |
| 9 | R | A | -0.9222 | |
| 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 | -1.0917 | |
| 19 | G | A | -0.9870 | |
| 20 | H | A | -0.4459 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.5354 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | Q | A | -0.2572 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.9591 | |
| 30 | S | A | 0.0000 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -0.9634 | |
| 33 | K | A | -1.8692 | |
| 34 | R | A | 0.0000 | |
| 35 | N | A | -1.2139 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.3669 | |
| 38 | T | A | 0.0000 | |
| 39 | Y | A | -0.1619 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | Q | A | -0.9627 | |
| 45 | I | A | -0.5689 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | N | A | -2.1712 | |
| 49 | S | A | -1.8355 | |
| 50 | L | A | 0.0000 | |
| 51 | K | A | -3.3073 | |
| 52 | K | A | -3.3604 | |
| 53 | K | A | -2.8298 | |
| 54 | I | A | -1.7699 | |
| 55 | S | A | -1.3466 | |
| 56 | T | A | -0.6690 | |
| 57 | K | A | -1.2911 | |
| 58 | D | A | -0.9541 | |
| 59 | A | A | -0.0911 | |
| 60 | I | A | 1.2846 | |
| 61 | S | A | 0.0125 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.5939 | |
| 64 | L | A | -0.6122 | |
| 65 | V | A | -0.1150 | |
| 66 | E | A | -0.5268 | |
| 67 | L | A | 0.0000 | |
| 68 | L | A | 0.8008 | |
| 69 | I | A | 0.0000 | |
| 70 | P | A | -0.4372 | |
| 71 | T | A | -0.3973 | |
| 72 | T | A | -0.8581 | |
| 73 | P | A | -1.1923 | |
| 74 | E | A | -1.9798 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.9393 | |
| 77 | P | A | -0.6517 | |
| 78 | H | A | -1.0055 | |
| 79 | Y | A | -0.5545 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.8604 | |
| 83 | N | A | -1.3583 | |
| 84 | G | A | -0.5989 | |
| 85 | L | A | -0.4919 | |
| 86 | P | A | -0.3011 | |
| 87 | P | A | -0.6781 | |
| 88 | H | A | -1.0758 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -0.4534 | |
| 91 | G | A | -1.0857 | |
| 92 | P | A | -1.2219 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | -1.3697 | |
| 95 | K | A | -2.4766 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -2.3570 | |
| 99 | E | A | -2.7304 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -1.6823 | |
| 102 | P | A | -0.9742 | |
| 103 | A | A | -0.3730 | |
| 104 | F | A | 0.0000 | |
| 105 | A | A | -0.5094 | |
| 106 | T | A | -0.2444 | |
| 107 | L | A | -0.0873 | |
| 108 | L | A | 0.0000 | |
| 109 | S | A | -0.2445 | |
| 110 | T | A | -0.0173 | |
| 111 | L | A | 0.1071 | |
| 112 | G | A | -0.3196 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -0.6798 | |
| 115 | L | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | 0.2344 | |
| 121 | L | A | 0.0000 | |
| 122 | Q | 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 | -1.6576 | |
| 128 | E | A | -1.2021 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -1.1743 | |
| 131 | S | A | -1.0659 | |
| 132 | H | A | -1.2505 | |
| 133 | N | A | -1.6522 | |
| 134 | I | A | -0.8289 | |
| 135 | P | A | -0.7876 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | L | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | S | A | 0.0000 | |
| 142 | A | A | -0.1240 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | G | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | C | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | L | A | 0.1981 | |
| 150 | M | A | 0.0271 | |
| 151 | L | A | 0.0000 | |
| 152 | H | A | 0.0000 | |
| 153 | H | A | -0.4754 | |
| 154 | F | A | -0.2682 | |
| 155 | V | A | -0.1640 | |
| 156 | Y | A | 0.1226 | |
| 157 | S | A | -0.5065 | |
| 158 | S | A | -0.6975 | |
| 159 | S | A | -1.2260 | |
| 160 | E | A | -1.9784 | |
| 161 | F | A | -0.9311 | |
| 162 | P | A | -0.5586 | |
| 163 | F | A | -0.4132 | |
| 164 | P | A | -0.5863 | |
| 165 | E | A | -0.7675 | |
| 166 | I | A | 0.0000 | |
| 167 | H | A | -1.0309 | |
| 168 | F | A | -1.9199 | |
| 169 | K | A | -3.2732 | |
| 170 | K | A | -3.5594 | |
| 171 | K | A | -3.4679 | |
| 172 | E | A | -2.5985 | |
| 173 | H | A | -2.4282 | |
| 174 | A | A | -1.7736 | |
| 175 | A | A | -1.1190 | |
| 176 | F | A | 0.0000 | |
| 177 | S | A | -1.3829 | |
| 178 | H | A | -1.6025 | |
| 179 | L | A | -1.0611 | |
| 180 | E | A | -2.2133 | |
| 181 | K | A | -3.3464 | |
| 182 | D | A | -3.4890 | |
| 183 | E | A | -2.5888 | |
| 184 | D | A | -2.7219 | |
| 185 | E | A | -3.1596 | |
| 186 | R | A | 0.0000 | |
| 187 | V | A | 0.0000 | |
| 188 | G | A | 0.0000 | |
| 189 | G | A | -1.7993 | |
| 190 | C | A | 0.0000 | |
| 191 | F | A | 0.0000 | |
| 192 | R | A | -2.7410 | |
| 193 | R | A | -2.4096 | |
| 194 | S | A | 0.0000 | |
| 195 | C | A | -1.4522 | |
| 196 | D | A | -2.6046 | |
| 197 | L | A | 0.0000 | |
| 198 | V | A | 0.0000 | |
| 199 | L | A | 0.0000 | |
| 200 | I | A | 0.0000 | |
| 201 | K | A | 0.0000 | |
| 202 | S | A | 0.0000 | |
| 203 | F | A | 0.0000 | |
| 204 | R | A | -2.4758 | |
| 205 | E | A | -2.1659 | |
| 206 | M | A | 0.0000 | |
| 207 | E | A | 0.0000 | |
| 208 | G | A | 0.0000 | |
| 209 | K | A | -2.2897 | |
| 210 | Y | A | 0.0000 | |
| 211 | M | A | 0.0000 | |
| 212 | D | A | -2.1568 | |
| 213 | F | A | -0.7803 | |
| 214 | L | A | 0.0000 | |
| 215 | S | A | -1.1845 | |
| 216 | A | A | -0.4604 | |
| 217 | L | A | 0.1699 | |
| 218 | T | A | -0.6319 | |
| 219 | G | A | -1.0643 | |
| 220 | K | A | -1.8860 | |
| 221 | K | A | -2.2866 | |
| 222 | F | A | 0.0000 | |
| 223 | V | A | 0.0000 | |
| 224 | P | A | -0.7386 | |
| 225 | V | A | 0.0000 | |
| 226 | G | A | 0.0000 | |
| 227 | P | A | 0.0000 | |
| 228 | L | A | -0.3092 | |
| 229 | V | A | -0.7715 | |
| 230 | P | A | -1.5591 | |
| 231 | R | A | -2.9259 | |
| 232 | E | A | -3.1591 | |
| 233 | P | A | -2.1016 | |
| 234 | A | A | -1.8266 | |
| 235 | D | A | -2.5362 | |
| 236 | E | A | -3.2191 | |
| 237 | G | A | -2.7202 | |
| 238 | D | A | -3.2276 | |
| 239 | R | A | -4.1329 | |
| 240 | K | A | -3.5989 | |
| 241 | H | A | 0.0000 | |
| 242 | D | A | -3.9762 | |
| 243 | H | A | -2.9842 | |
| 244 | F | A | 0.0000 | |
| 245 | V | A | -1.7856 | |
| 246 | E | A | -3.0949 | |
| 247 | W | A | -1.9968 | |
| 248 | L | A | 0.0000 | |
| 249 | D | A | -2.5137 | |
| 250 | G | A | -1.6917 | |
| 251 | K | A | -1.2202 | |
| 252 | G | A | -0.0715 | |
| 253 | I | A | 1.3023 | |
| 254 | G | A | 0.8130 | |
| 255 | T | A | 0.4023 | |
| 256 | T | A | 0.0000 | |
| 257 | V | A | 0.0000 | |
| 258 | F | A | 0.0000 | |
| 259 | V | A | 0.0000 | |
| 260 | S | A | 0.0000 | |
| 261 | F | A | 0.0000 | |
| 262 | G | A | -0.5629 | |
| 263 | T | A | -1.0183 | |
| 264 | E | A | -1.9969 | |
| 265 | Y | A | -0.5628 | |
| 266 | F | A | 0.0840 | |
| 267 | L | A | -0.4615 | |
| 268 | S | A | -1.5545 | |
| 269 | E | A | -3.1181 | |
| 270 | K | A | -3.1860 | |
| 271 | E | A | -2.1217 | |
| 272 | I | A | 0.0000 | |
| 273 | E | A | -2.4791 | |
| 274 | E | A | -2.2917 | |
| 275 | I | A | 0.0000 | |
| 276 | A | A | 0.0000 | |
| 277 | H | A | -1.0670 | |
| 278 | G | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | E | A | -0.6704 | |
| 281 | M | A | -0.5385 | |
| 282 | S | A | 0.0000 | |
| 283 | G | A | -0.6214 | |
| 284 | V | A | 0.0000 | |
| 285 | N | A | -0.9986 | |
| 286 | F | A | 0.0000 | |
| 287 | I | A | 0.0000 | |
| 288 | W | A | 0.0000 | |
| 289 | V | A | 0.0000 | |
| 290 | V | A | 0.0000 | |
| 291 | R | A | -0.7006 | |
| 292 | F | A | -0.5593 | |
| 293 | P | A | -0.0944 | |
| 294 | L | A | 0.5847 | |
| 295 | S | A | -0.2721 | |
| 296 | E | A | -1.2315 | |
| 297 | R | A | -2.0112 | |
| 298 | A | A | -0.8327 | |
| 299 | Y | A | -1.4852 | |
| 300 | K | A | -3.2227 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -3.0669 | |
| 303 | E | A | -3.0861 | |
| 304 | R | A | -2.6485 | |
| 305 | L | A | 0.0000 | |
| 306 | P | A | -0.5047 | |
| 307 | L | A | 0.4594 | |
| 308 | G | A | -0.2438 | |
| 309 | F | A | 0.0000 | |
| 310 | V | A | -0.6531 | |
| 311 | E | A | -1.8863 | |
| 312 | R | A | -1.8556 | |
| 313 | V | A | 0.0000 | |
| 314 | G | A | -1.6286 | |
| 315 | G | A | -1.4635 | |
| 316 | R | A | -1.6967 | |
| 317 | G | A | -0.9678 | |
| 318 | M | A | 0.0613 | |
| 319 | V | A | -0.0519 | |
| 320 | V | A | -0.3399 | |
| 321 | E | A | -2.0780 | |
| 322 | G | A | -0.6705 | |
| 323 | W | A | 0.5765 | |
| 324 | A | A | 0.0000 | |
| 325 | P | A | 0.0000 | |
| 326 | Q | A | -0.2073 | |
| 327 | R | A | -1.0475 | |
| 328 | V | A | -0.8206 | |
| 329 | I | A | 0.0000 | |
| 330 | L | A | 0.0000 | |
| 331 | S | A | -0.5890 | |
| 332 | H | A | -0.1958 | |
| 333 | P | A | -0.1023 | |
| 334 | S | A | 0.0000 | |
| 335 | V | A | 0.0000 | |
| 336 | G | A | 0.2893 | |
| 337 | G | A | 0.0000 | |
| 338 | F | A | 0.0000 | |
| 339 | L | A | 0.0000 | |
| 340 | S | A | 0.0000 | |
| 341 | H | A | 0.0000 | |
| 342 | C | A | 0.0000 | |
| 343 | G | A | -0.2077 | |
| 344 | W | A | 0.0000 | |
| 345 | S | A | -0.2008 | |
| 346 | S | A | 0.0000 | |
| 347 | V | A | 0.0000 | |
| 348 | M | A | 0.0000 | |
| 349 | E | A | -0.3281 | |
| 350 | G | A | 0.0000 | |
| 351 | L | A | 0.0000 | |
| 352 | Y | A | 0.0000 | |
| 353 | S | A | -0.7331 | |
| 354 | G | A | -1.2287 | |
| 355 | V | A | 0.0000 | |
| 356 | P | A | 0.0000 | |
| 357 | I | A | 0.0000 | |
| 358 | I | A | 0.0000 | |
| 359 | A | A | 0.0000 | |
| 360 | L | A | 0.0000 | |
| 361 | P | A | 0.0000 | |
| 362 | M | A | 0.0000 | |
| 363 | Q | A | -0.5322 | |
| 364 | L | A | 0.2057 | |
| 365 | D | A | -0.1359 | |
| 366 | Q | A | 0.0000 | |
| 367 | P | A | 0.0000 | |
| 368 | L | A | 0.0000 | |
| 369 | N | A | 0.0000 | |
| 370 | A | A | 0.0000 | |
| 371 | R | A | -0.9965 | |
| 372 | V | A | 0.0000 | |
| 373 | V | A | 0.0000 | |
| 374 | A | A | -0.9250 | |
| 375 | E | A | -1.4364 | |
| 376 | V | A | 0.0000 | |
| 377 | G | A | -1.0104 | |
| 378 | V | A | 0.0000 | |
| 379 | G | A | 0.0000 | |
| 380 | E | A | -0.4204 | |
| 381 | E | A | -0.0631 | |
| 382 | V | A | 0.0000 | |
| 383 | V | A | 1.1287 | |
| 384 | R | A | -0.5098 | |
| 385 | G | A | -0.9023 | |
| 386 | G | A | -1.4515 | |
| 387 | G | A | -1.7316 | |
| 388 | E | A | -2.5947 | |
| 389 | G | A | -1.8898 | |
| 390 | S | A | -1.4063 | |
| 391 | L | A | 0.0000 | |
| 392 | E | A | -1.7923 | |
| 393 | R | A | -2.2865 | |
| 394 | R | A | -2.6317 | |
| 395 | E | A | -1.7612 | |
| 396 | V | A | 0.0000 | |
| 397 | A | A | 0.0000 | |
| 398 | R | A | -2.3151 | |
| 399 | V | A | 0.0000 | |
| 400 | V | A | 0.0000 | |
| 401 | R | A | -1.7665 | |
| 402 | K | A | -1.8001 | |
| 403 | L | A | 0.0000 | |
| 404 | M | A | -0.4847 | |
| 405 | V | A | -0.0489 | |
| 406 | E | A | -2.3495 | |
| 407 | E | A | -2.6922 | |
| 408 | S | A | -1.7698 | |
| 409 | G | A | 0.0000 | |
| 410 | E | A | -1.9511 | |
| 411 | P | A | -1.6237 | |
| 412 | V | A | -1.4008 | |
| 413 | R | A | -2.0822 | |
| 414 | R | A | -2.9938 | |
| 415 | R | A | -2.4743 | |
| 416 | V | A | 0.0000 | |
| 417 | A | A | -2.2926 | |
| 418 | E | A | -3.2375 | |
| 419 | M | A | 0.0000 | |
| 420 | S | A | 0.0000 | |
| 421 | E | A | -3.4049 | |
| 422 | R | A | -3.7703 | |
| 423 | M | A | 0.0000 | |
| 424 | R | A | -3.5234 | |
| 425 | R | A | -4.2434 | |
| 426 | K | A | -3.1678 | |
| 427 | G | A | -2.9613 | |
| 428 | E | A | -2.5108 | |
| 429 | E | A | -2.6921 | |
| 430 | E | A | -1.6219 | |
| 431 | I | A | 0.0000 | |
| 432 | D | A | 0.0000 | |
| 433 | G | A | -1.0937 | |
| 434 | V | A | 0.0000 | |
| 435 | V | A | 0.0000 | |
| 436 | E | A | -1.4535 | |
| 437 | E | A | -1.5289 | |
| 438 | M | A | 0.0000 | |
| 439 | V | A | 0.0000 | |
| 440 | R | A | -2.1204 | |
| 441 | L | A | -1.4982 | |
| 442 | C | A | -0.9592 | |
| 443 | W | A | -1.3671 | |
| 444 | K | A | -2.3495 | |
| 445 | G | A | -1.9498 | |
| 446 | G | A | -1.8320 | |
| 447 | E | A | -1.9910 | |
| 448 | M | A | -1.0441 | |
| 449 | N | A | -1.4169 | |
| 450 | I | A | -0.3974 | |
| 451 | E | A | -2.3620 | |
| 452 | S | A | 0.0000 | |
| 453 | E | A | -2.5691 | |
| 454 | D | A | -3.0095 | |
| 455 | Y | A | 0.0000 | |
| 456 | M | A | 0.0000 | |
| 457 | M | A | -1.4544 | |
| 458 | K | A | -2.1519 | |
| 459 | L | A | 0.0000 | |
| 460 | N | A | -2.0571 | |
| 461 | R | A | -2.6166 | |
| 462 | M | A | -2.3094 | |
| 463 | I | A | -2.2973 | |
| 464 | E | A | -3.8230 | |
| 465 | E | A | -4.5343 | |
| 466 | N | A | -4.1741 | |
| 467 | E | A | -4.5851 | |
| 468 | E | A | -5.1077 | |
| 469 | E | A | -4.7937 | |
| 470 | R | A | -4.4477 | |
| 471 | R | A | -4.7642 | |
| 472 | S | A | -3.2419 | |
| 473 | S | A | -2.4044 | |
| 474 | E | A | -2.7916 | |
| 475 | N | A | -1.7139 | |
| 476 | T | A | -0.6132 | |
| 477 | W | A | 0.7547 | |
| 478 | V | A | 0.9227 | |
| 479 | K | A | -0.4084 | |
| 480 | F | A | 1.1995 | |
| 481 | N | A | -0.1193 |
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 | -0.9077 | 3.3074 | View | CSV | PDB |
| 4.5 | -0.9806 | 3.2969 | View | CSV | PDB |
| 5.0 | -1.0767 | 3.3117 | View | CSV | PDB |
| 5.5 | -1.1768 | 3.3526 | View | CSV | PDB |
| 6.0 | -1.2605 | 3.4461 | View | CSV | PDB |
| 6.5 | -1.3117 | 3.6059 | View | CSV | PDB |
| 7.0 | -1.325 | 3.8139 | View | CSV | PDB |
| 7.5 | -1.31 | 4.0446 | View | CSV | PDB |
| 8.0 | -1.28 | 4.2833 | View | CSV | PDB |
| 8.5 | -1.2421 | 4.524 | View | CSV | PDB |
| 9.0 | -1.1982 | 4.7631 | View | CSV | PDB |