| Chain sequence(s) |
A: LNGTLMQYFEWYMPNDGQHWKRLQNDSAYLAEHGITAVWIPPAYKGTSQADVGYGAYDLYDLGEFHQKGTVRTKYGTKGELQSAIKSLHSRDINVYGDVVINHKGGADATEDVTAVEVDPADRNRVISGEHLIKAWTHFHFPGRGSTYSDFKWHWYHFDGTDWDESRKLNRIYKFQGKAWDWEVSNEFGNYDYLMYADIDYDHPDVAAEIKRWGTWYANELQLDGFRLDAVKHIKFSFLRDWVNHVREKTGKEMFTVAEYWSYDLGALENYLNKTNFNHSVFDVPLHYQFHAASTQGGGYDMRKLLNGTVVSKHPLKSVTFVDNHDTQPGQSLESTVQTWFKPLAYAFILTRESGYPQVFYGDMYGTKGDSQREIPALKHKIEPILKARKQYAYGAQHDYFDHHDIVGWTREGDSSVANSGLAALITDGPGGAKRMYVGRQNAGETWHDITGNRSEPVVINSAGWGEFHVNGGSVSIYVQR
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] (00:00:00)
[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 (00:06:33)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/dcc8e97af6a26d5/tmp/folded.pdb (00:06:33)
[INFO] Main: Simulation completed successfully. (00:09:02)
|
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 |
|---|---|---|---|---|
| 3 | L | A | 1.1630 | |
| 4 | N | A | 0.1002 | |
| 5 | G | A | 0.1788 | |
| 6 | T | A | 0.0000 | |
| 7 | L | A | 0.0000 | |
| 8 | M | A | 0.0000 | |
| 9 | Q | A | 0.0000 | |
| 10 | Y | A | 0.0000 | |
| 11 | F | A | 0.0000 | |
| 12 | E | A | 0.0000 | |
| 13 | W | A | 0.2149 | |
| 14 | Y | A | -0.2854 | |
| 15 | M | A | 0.0000 | |
| 16 | P | A | -1.1686 | |
| 17 | N | A | -1.5056 | |
| 18 | D | A | -1.9784 | |
| 19 | G | A | 0.0000 | |
| 20 | Q | A | -1.8725 | |
| 21 | H | A | 0.0000 | |
| 22 | W | A | 0.0000 | |
| 23 | K | A | -2.7352 | |
| 24 | R | A | -2.5022 | |
| 25 | L | A | 0.0000 | |
| 26 | Q | A | -2.3734 | |
| 27 | N | A | -2.2057 | |
| 28 | D | A | -1.0980 | |
| 29 | S | A | 0.0000 | |
| 30 | A | A | -0.8747 | |
| 31 | Y | A | -0.1356 | |
| 32 | L | A | 0.0000 | |
| 33 | A | A | -1.2647 | |
| 34 | E | A | -1.9917 | |
| 35 | H | A | -1.3444 | |
| 36 | G | A | -1.1808 | |
| 37 | I | A | 0.0000 | |
| 38 | T | A | -1.1120 | |
| 39 | A | A | 0.0000 | |
| 40 | V | A | 0.0000 | |
| 41 | W | A | 0.0000 | |
| 42 | I | A | 0.0000 | |
| 43 | P | A | 0.0000 | |
| 44 | P | A | 0.0000 | |
| 45 | A | A | 0.0000 | |
| 46 | Y | A | 0.0000 | |
| 47 | K | A | 0.0000 | |
| 48 | G | A | 0.0000 | |
| 49 | T | A | -0.5558 | |
| 50 | S | A | -0.8413 | |
| 51 | Q | A | -1.2008 | |
| 52 | A | A | -0.7843 | |
| 53 | D | A | -0.6257 | |
| 54 | V | A | 0.0128 | |
| 55 | G | A | 0.0000 | |
| 56 | Y | A | 0.0608 | |
| 57 | G | A | 0.0000 | |
| 58 | A | A | 0.0000 | |
| 59 | Y | A | 0.0000 | |
| 60 | D | A | 0.0000 | |
| 61 | L | A | 0.0000 | |
| 62 | Y | A | 0.0000 | |
| 63 | D | A | 0.0000 | |
| 64 | L | A | 0.0000 | |
| 65 | G | A | 0.0000 | |
| 66 | E | A | -0.7889 | |
| 67 | F | A | -0.5680 | |
| 68 | H | A | -1.0423 | |
| 69 | Q | A | 0.0000 | |
| 70 | K | A | -1.1596 | |
| 71 | G | A | -0.9589 | |
| 72 | T | A | 0.0000 | |
| 73 | V | A | -0.0940 | |
| 74 | R | A | -0.5800 | |
| 75 | T | A | 0.0000 | |
| 76 | K | A | 0.0000 | |
| 77 | Y | A | 0.0000 | |
| 78 | G | A | 0.0000 | |
| 79 | T | A | -0.6916 | |
| 80 | K | A | -0.8329 | |
| 81 | G | A | -1.1817 | |
| 82 | E | A | -1.5701 | |
| 83 | L | A | 0.0000 | |
| 84 | Q | A | -1.4741 | |
| 85 | S | A | -1.5022 | |
| 86 | A | A | 0.0000 | |
| 87 | I | A | 0.0000 | |
| 88 | K | A | -2.4059 | |
| 89 | S | A | 0.0000 | |
| 90 | L | A | 0.0000 | |
| 91 | H | A | -2.3239 | |
| 92 | S | A | -1.8636 | |
| 93 | R | A | -2.5153 | |
| 94 | D | A | -2.6677 | |
| 95 | I | A | 0.0000 | |
| 96 | N | A | -1.6967 | |
| 97 | V | A | 0.0000 | |
| 98 | Y | A | 0.0000 | |
| 99 | G | A | 0.0000 | |
| 100 | D | A | 0.0000 | |
| 101 | V | A | 0.0000 | |
| 102 | V | A | 0.0000 | |
| 103 | I | A | 0.0000 | |
| 104 | N | A | -0.4016 | |
| 105 | H | A | -0.0541 | |
| 106 | K | A | 0.0000 | |
| 107 | G | A | 0.0000 | |
| 108 | G | A | -0.2283 | |
| 109 | A | A | 0.0000 | |
| 110 | D | A | -0.8511 | |
| 111 | A | A | -0.3860 | |
| 112 | T | A | -0.6917 | |
| 113 | E | A | -1.1630 | |
| 114 | D | A | -1.8393 | |
| 115 | V | A | 0.0000 | |
| 116 | T | A | -1.2863 | |
| 117 | A | A | 0.0000 | |
| 118 | V | A | -1.0258 | |
| 119 | E | A | -1.0192 | |
| 120 | V | A | 0.0000 | |
| 121 | D | A | -1.0984 | |
| 122 | P | A | -0.7387 | |
| 123 | A | A | -0.1238 | |
| 124 | D | A | -0.5275 | |
| 125 | R | A | -0.6857 | |
| 126 | N | A | -1.2190 | |
| 127 | R | A | -1.4195 | |
| 128 | V | A | 0.9236 | |
| 129 | I | A | 1.2606 | |
| 130 | S | A | -0.1343 | |
| 131 | G | A | -1.2383 | |
| 132 | E | A | -2.5921 | |
| 133 | H | A | -1.5497 | |
| 134 | L | A | -0.4282 | |
| 135 | I | A | 0.0000 | |
| 136 | K | A | -1.6782 | |
| 137 | A | A | 0.0000 | |
| 138 | W | A | 0.0492 | |
| 139 | T | A | 0.0000 | |
| 140 | H | A | -0.4791 | |
| 141 | F | A | 0.0000 | |
| 142 | H | A | -1.2836 | |
| 143 | F | A | 0.0000 | |
| 144 | P | A | -0.9510 | |
| 145 | G | A | -0.8814 | |
| 146 | R | A | 0.0000 | |
| 147 | G | A | -0.8041 | |
| 148 | S | A | -0.8363 | |
| 149 | T | A | -0.4235 | |
| 150 | Y | A | -0.0231 | |
| 151 | S | A | -0.9052 | |
| 152 | D | A | -1.7957 | |
| 153 | F | A | -0.9577 | |
| 154 | K | A | -0.9729 | |
| 155 | W | A | 0.0000 | |
| 156 | H | A | 0.1510 | |
| 157 | W | A | 0.5516 | |
| 158 | Y | A | 0.9226 | |
| 159 | H | A | 0.0000 | |
| 160 | F | A | 0.0000 | |
| 161 | D | A | -0.5191 | |
| 162 | G | A | 0.0000 | |
| 163 | T | A | 0.0000 | |
| 164 | D | A | -0.1148 | |
| 165 | W | A | -0.9134 | |
| 166 | D | A | 0.0000 | |
| 167 | E | A | -1.6978 | |
| 168 | S | A | -1.5091 | |
| 169 | R | A | -2.3332 | |
| 170 | K | A | -2.7596 | |
| 171 | L | A | -1.8806 | |
| 172 | N | A | -1.9882 | |
| 173 | R | A | -2.1921 | |
| 174 | I | A | 0.0000 | |
| 175 | Y | A | 0.0000 | |
| 176 | K | A | -1.1326 | |
| 177 | F | A | 0.0000 | |
| 178 | Q | A | -1.8304 | |
| 179 | G | A | -1.2387 | |
| 180 | K | A | -1.3574 | |
| 181 | A | A | -1.0413 | |
| 182 | W | A | -0.6009 | |
| 183 | D | A | -1.3937 | |
| 184 | W | A | -0.0144 | |
| 185 | E | A | -0.8638 | |
| 186 | V | A | 0.7601 | |
| 187 | S | A | -0.3266 | |
| 188 | N | A | -0.7048 | |
| 189 | E | A | -0.1193 | |
| 190 | F | A | 1.2486 | |
| 191 | G | A | -0.0107 | |
| 192 | N | A | 0.0282 | |
| 193 | Y | A | 0.8222 | |
| 194 | D | A | -0.4912 | |
| 195 | Y | A | 0.7263 | |
| 196 | L | A | 1.4201 | |
| 197 | M | A | 1.1332 | |
| 198 | Y | A | 0.9067 | |
| 199 | A | A | 0.0000 | |
| 200 | D | A | -0.1762 | |
| 201 | I | A | -0.0743 | |
| 202 | D | A | 0.0000 | |
| 203 | Y | A | -1.1424 | |
| 204 | D | A | -2.1831 | |
| 205 | H | A | -1.3821 | |
| 206 | P | A | -1.6116 | |
| 207 | D | A | -2.1636 | |
| 208 | V | A | 0.0000 | |
| 209 | A | A | 0.0000 | |
| 210 | A | A | -1.2989 | |
| 211 | E | A | -1.3318 | |
| 212 | I | A | 0.0000 | |
| 213 | K | A | -1.7164 | |
| 214 | R | A | -2.0766 | |
| 215 | W | A | 0.0000 | |
| 216 | G | A | 0.0000 | |
| 217 | T | A | -1.7018 | |
| 218 | W | A | -0.9914 | |
| 219 | Y | A | 0.0000 | |
| 220 | A | A | 0.0000 | |
| 221 | N | A | -1.7299 | |
| 222 | E | A | -1.1287 | |
| 223 | L | A | 0.0000 | |
| 224 | Q | A | -1.9206 | |
| 225 | L | A | 0.0000 | |
| 226 | D | A | -1.4295 | |
| 227 | G | A | 0.0000 | |
| 228 | F | A | 0.0000 | |
| 229 | R | A | 0.0000 | |
| 230 | L | A | 0.0000 | |
| 231 | D | A | -0.5824 | |
| 232 | A | A | -0.5301 | |
| 233 | V | A | -0.5862 | |
| 234 | K | A | -1.2955 | |
| 235 | H | A | -1.1428 | |
| 236 | I | A | 0.0000 | |
| 237 | K | A | -1.2733 | |
| 238 | F | A | -0.3916 | |
| 239 | S | A | -0.5091 | |
| 240 | F | A | -0.9131 | |
| 241 | L | A | -0.6190 | |
| 242 | R | A | -1.5304 | |
| 243 | D | A | -2.3119 | |
| 244 | W | A | 0.0000 | |
| 245 | V | A | 0.0000 | |
| 246 | N | A | -2.6774 | |
| 247 | H | A | -2.5967 | |
| 248 | V | A | 0.0000 | |
| 249 | R | A | -3.3441 | |
| 250 | E | A | -3.6535 | |
| 251 | K | A | -3.4246 | |
| 252 | T | A | -2.6411 | |
| 253 | G | A | -2.6467 | |
| 254 | K | A | -3.0353 | |
| 255 | E | A | -2.7694 | |
| 256 | M | A | 0.0000 | |
| 257 | F | A | -0.2939 | |
| 258 | T | A | 0.0000 | |
| 259 | V | A | 0.0000 | |
| 260 | A | A | 0.0000 | |
| 261 | E | A | -0.2650 | |
| 262 | Y | A | 0.4698 | |
| 263 | W | A | 0.6270 | |
| 264 | S | A | 0.3460 | |
| 265 | Y | A | 0.5478 | |
| 266 | D | A | -1.3169 | |
| 267 | L | A | 0.0000 | |
| 268 | G | A | -1.2201 | |
| 269 | A | A | -0.8864 | |
| 270 | L | A | 0.0000 | |
| 271 | E | A | -2.0674 | |
| 272 | N | A | -2.3499 | |
| 273 | Y | A | -1.5794 | |
| 274 | L | A | 0.0000 | |
| 275 | N | A | -2.6633 | |
| 276 | K | A | -2.7000 | |
| 277 | T | A | 0.0000 | |
| 278 | N | A | -2.1528 | |
| 279 | F | A | -1.2667 | |
| 280 | N | A | -1.2778 | |
| 281 | H | A | -0.5493 | |
| 282 | S | A | 0.0085 | |
| 283 | V | A | 0.0000 | |
| 284 | F | A | 0.0000 | |
| 285 | D | A | 0.0000 | |
| 286 | V | A | 0.0000 | |
| 287 | P | A | 0.0000 | |
| 288 | L | A | 0.0000 | |
| 289 | H | A | 0.0000 | |
| 290 | Y | A | 0.3307 | |
| 291 | Q | A | -0.1793 | |
| 292 | F | A | 0.0000 | |
| 293 | H | A | -0.5425 | |
| 294 | A | A | -0.4813 | |
| 295 | A | A | 0.0000 | |
| 296 | S | A | 0.0000 | |
| 297 | T | A | -0.9377 | |
| 298 | Q | A | -1.4734 | |
| 299 | G | A | -1.1913 | |
| 300 | G | A | -0.8959 | |
| 301 | G | A | -0.9624 | |
| 302 | Y | A | -0.7280 | |
| 303 | D | A | -1.1335 | |
| 304 | M | A | 0.0000 | |
| 305 | R | A | -2.0350 | |
| 306 | K | A | -1.6941 | |
| 307 | L | A | 0.0000 | |
| 308 | L | A | -0.9057 | |
| 309 | N | A | -1.9006 | |
| 310 | G | A | -1.4523 | |
| 311 | T | A | 0.0000 | |
| 312 | V | A | 0.0000 | |
| 313 | V | A | -0.4684 | |
| 314 | S | A | -1.2301 | |
| 315 | K | A | -1.9009 | |
| 316 | H | A | -0.7197 | |
| 317 | P | A | -0.2650 | |
| 318 | L | A | 1.0462 | |
| 319 | K | A | 0.0572 | |
| 320 | S | A | 0.0000 | |
| 321 | V | A | 0.0000 | |
| 322 | T | A | 0.0000 | |
| 323 | F | A | 0.0000 | |
| 324 | V | A | 0.0000 | |
| 325 | D | A | 0.0000 | |
| 326 | N | A | -0.2953 | |
| 327 | H | A | 0.0000 | |
| 328 | D | A | -0.5647 | |
| 329 | T | A | 0.0000 | |
| 330 | Q | A | 0.0000 | |
| 331 | P | A | 0.0000 | |
| 332 | G | A | -1.4567 | |
| 333 | Q | A | -0.6278 | |
| 334 | S | A | -0.4190 | |
| 335 | L | A | -0.1235 | |
| 336 | E | A | -0.8455 | |
| 337 | S | A | 0.0000 | |
| 338 | T | A | -0.6571 | |
| 339 | V | A | 0.0000 | |
| 340 | Q | A | -0.9673 | |
| 341 | T | A | -0.2387 | |
| 342 | W | A | 0.1326 | |
| 343 | F | A | 0.0000 | |
| 344 | K | A | 0.0000 | |
| 345 | P | A | -0.2911 | |
| 346 | L | A | 0.0000 | |
| 347 | A | A | 0.0000 | |
| 348 | Y | A | 0.0000 | |
| 349 | A | A | 0.0000 | |
| 350 | F | A | 0.0000 | |
| 351 | I | A | 0.0000 | |
| 352 | L | A | 0.0000 | |
| 353 | T | A | 0.0000 | |
| 354 | R | A | -1.3303 | |
| 355 | E | A | -1.8403 | |
| 356 | S | A | -0.8002 | |
| 357 | G | A | -0.2230 | |
| 358 | Y | A | 0.0506 | |
| 359 | P | A | 0.0000 | |
| 360 | Q | A | 0.0000 | |
| 361 | V | A | 0.0000 | |
| 362 | F | A | 0.0000 | |
| 363 | Y | A | 0.0000 | |
| 364 | G | A | 0.0000 | |
| 365 | D | A | 0.0000 | |
| 366 | M | A | 0.0000 | |
| 367 | Y | A | -0.1274 | |
| 368 | G | A | 0.0000 | |
| 369 | T | A | 0.0000 | |
| 370 | K | A | -1.9754 | |
| 371 | G | A | -2.0909 | |
| 372 | D | A | -2.7686 | |
| 373 | S | A | -2.4270 | |
| 374 | Q | A | -2.4657 | |
| 375 | R | A | -2.6349 | |
| 376 | E | A | -2.2721 | |
| 377 | I | A | 0.0000 | |
| 378 | P | A | -0.7622 | |
| 379 | A | A | -0.5132 | |
| 380 | L | A | 0.0000 | |
| 381 | K | A | -1.6537 | |
| 382 | H | A | -2.0786 | |
| 383 | K | A | -2.0553 | |
| 384 | I | A | 0.0000 | |
| 385 | E | A | -1.9195 | |
| 386 | P | A | -1.1943 | |
| 387 | I | A | 0.0000 | |
| 388 | L | A | 0.0000 | |
| 389 | K | A | -1.5525 | |
| 390 | A | A | 0.0000 | |
| 391 | R | A | 0.0000 | |
| 392 | K | A | -1.1459 | |
| 393 | Q | A | -1.0645 | |
| 394 | Y | A | -0.7976 | |
| 395 | A | A | 0.0000 | |
| 396 | Y | A | -0.6999 | |
| 397 | G | A | -0.9017 | |
| 398 | A | A | -1.0711 | |
| 399 | Q | A | -1.3080 | |
| 400 | H | A | -1.1246 | |
| 401 | D | A | -1.6945 | |
| 402 | Y | A | -1.3690 | |
| 403 | F | A | -1.5239 | |
| 404 | D | A | -2.3391 | |
| 405 | H | A | -1.7869 | |
| 406 | H | A | -1.9381 | |
| 407 | D | A | -1.4344 | |
| 408 | I | A | -0.8625 | |
| 409 | V | A | 0.0000 | |
| 410 | G | A | 0.0000 | |
| 411 | W | A | 0.0000 | |
| 412 | T | A | 0.0000 | |
| 413 | R | A | 0.0000 | |
| 414 | E | A | -1.5427 | |
| 415 | G | A | -1.4285 | |
| 416 | D | A | -1.6305 | |
| 417 | S | A | -1.1501 | |
| 418 | S | A | -0.6396 | |
| 419 | V | A | -0.5755 | |
| 420 | A | A | -0.7532 | |
| 421 | N | A | -1.7284 | |
| 422 | S | A | 0.0000 | |
| 423 | G | A | 0.0000 | |
| 424 | L | A | 0.0000 | |
| 425 | A | A | 0.0000 | |
| 426 | A | A | 0.0000 | |
| 427 | L | A | 0.0000 | |
| 428 | I | A | 0.0000 | |
| 429 | T | A | 0.0000 | |
| 430 | D | A | 0.0000 | |
| 431 | G | A | -0.7853 | |
| 432 | P | A | -0.8612 | |
| 433 | G | A | -0.9897 | |
| 434 | G | A | -0.7383 | |
| 435 | A | A | -1.2541 | |
| 436 | K | A | -1.8367 | |
| 437 | R | A | -2.5209 | |
| 438 | M | A | 0.0000 | |
| 439 | Y | A | -0.6567 | |
| 440 | V | A | 0.0000 | |
| 441 | G | A | 0.0000 | |
| 442 | R | A | -2.6212 | |
| 443 | Q | A | -2.5139 | |
| 444 | N | A | 0.0000 | |
| 445 | A | A | -1.4536 | |
| 446 | G | A | -1.1851 | |
| 447 | E | A | -1.1479 | |
| 448 | T | A | -0.4698 | |
| 449 | W | A | 0.0000 | |
| 450 | H | A | -1.0089 | |
| 451 | D | A | 0.0000 | |
| 452 | I | A | -0.2690 | |
| 453 | T | A | -0.7858 | |
| 454 | G | A | -1.0415 | |
| 455 | N | A | -1.2676 | |
| 456 | R | A | -1.4518 | |
| 457 | S | A | -1.3199 | |
| 458 | E | A | -1.5700 | |
| 459 | P | A | -0.8914 | |
| 460 | V | A | 0.0000 | |
| 461 | V | A | 0.7836 | |
| 462 | I | A | 0.0000 | |
| 463 | N | A | -1.1339 | |
| 464 | S | A | -1.1230 | |
| 465 | A | A | -0.9598 | |
| 466 | G | A | 0.0000 | |
| 467 | W | A | -0.5410 | |
| 468 | G | A | 0.0000 | |
| 469 | E | A | -2.1298 | |
| 470 | F | A | 0.0000 | |
| 471 | H | A | -1.7908 | |
| 472 | V | A | 0.0000 | |
| 473 | N | A | -1.1620 | |
| 474 | G | A | -0.9624 | |
| 475 | G | A | -0.6249 | |
| 476 | S | A | -0.4405 | |
| 477 | V | A | 0.0000 | |
| 478 | S | A | 0.0000 | |
| 479 | I | A | 0.0000 | |
| 480 | Y | A | 0.0000 | |
| 481 | V | A | 0.0000 | |
| 482 | Q | A | -1.5071 | |
| 483 | R | A | -2.3183 |
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 | -0.5136 | 4.1973 | View | CSV | PDB |
| 4.5 | -0.5676 | 4.0655 | View | CSV | PDB |
| 5.0 | -0.6302 | 3.9111 | View | CSV | PDB |
| 5.5 | -0.6902 | 3.7523 | View | CSV | PDB |
| 6.0 | -0.7376 | 3.6033 | View | CSV | PDB |
| 6.5 | -0.7674 | 3.4743 | View | CSV | PDB |
| 7.0 | -0.7818 | 3.365 | View | CSV | PDB |
| 7.5 | -0.7867 | 3.2678 | View | CSV | PDB |
| 8.0 | -0.7853 | 3.1788 | View | CSV | PDB |
| 8.5 | -0.777 | 3.1011 | View | CSV | PDB |
| 9.0 | -0.7598 | 3.0422 | View | CSV | PDB |