| Chain sequence(s) |
A: MDGGSGQPAADTEMTEAPGGFPAAAPSPQMPGIENIPATLSHGGRFIQYNIFGNIFEVTAKYKPPIMPIGKGAYGIVCSAMNSETNESVAIKKIANAFDNKIDAKRTLREIKLLRHMDHENIVAIRDIIPPPLRNAFNDVYIAYELMDTDLHQIIRSNQALSEEHCQYFLYQILRGLKYIHSANVLHRDLKPSNLLLNANCDLKICDFGLARVTSESDFMTEYVVTRWYRAPELLLNSSDYTAAIDVWSVGCIFMELMDRKPLFPGRDHVHQLRLLMELIGTPSEEELEFLNENAKRYIRQLPPYPRQSITDKFPTVHPLAIDLIEKMLTFDPRRRITVLDALAHPYLNSLHDISDEPECTIPFNFDFENHALSEEQMKELIYREALAFNPEYQQ
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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[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 (00:04:52)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/bf6605669b325a8/tmp/folded.pdb (00:04:52)
[INFO] Main: Simulation completed successfully. (00:06:44)
|
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 |
|---|---|---|---|---|
| 1 | M | A | 0.0664 | |
| 2 | D | A | -1.6262 | |
| 3 | G | A | -1.4363 | |
| 4 | G | A | -1.4784 | |
| 5 | S | A | -1.2956 | |
| 6 | G | A | -1.3937 | |
| 7 | Q | A | -1.6380 | |
| 8 | P | A | -1.1634 | |
| 9 | A | A | -0.8406 | |
| 10 | A | A | -1.2838 | |
| 11 | D | A | -2.1707 | |
| 12 | T | A | -1.5206 | |
| 13 | E | A | -2.1192 | |
| 14 | M | A | -0.7252 | |
| 15 | T | A | -0.9325 | |
| 16 | E | A | -1.8750 | |
| 17 | A | A | -1.4802 | |
| 18 | P | A | -1.5744 | |
| 19 | G | A | -1.4290 | |
| 20 | G | A | -1.2522 | |
| 21 | F | A | -0.5796 | |
| 22 | P | A | -0.4509 | |
| 23 | A | A | -0.5775 | |
| 24 | A | A | -0.5711 | |
| 25 | A | A | -0.3686 | |
| 26 | P | A | -0.7313 | |
| 27 | S | A | -0.7749 | |
| 28 | P | A | -0.6726 | |
| 29 | Q | A | -1.0922 | |
| 30 | M | A | -0.4425 | |
| 31 | P | A | -0.8259 | |
| 32 | G | A | -1.0669 | |
| 33 | I | A | -1.1520 | |
| 34 | E | A | -2.5299 | |
| 35 | N | A | -2.2299 | |
| 36 | I | A | -0.9183 | |
| 37 | P | A | -0.6800 | |
| 38 | A | A | -0.3649 | |
| 39 | T | A | 0.2987 | |
| 40 | L | A | 0.6802 | |
| 41 | S | A | -0.2871 | |
| 42 | H | A | -0.8027 | |
| 43 | G | A | -1.0343 | |
| 44 | G | A | -0.9429 | |
| 45 | R | A | -1.9456 | |
| 46 | F | A | 0.0000 | |
| 47 | I | A | 0.0000 | |
| 48 | Q | A | -0.0737 | |
| 49 | Y | A | 0.0000 | |
| 50 | N | A | -0.3312 | |
| 51 | I | A | 0.0000 | |
| 52 | F | A | 1.5161 | |
| 53 | G | A | 0.2830 | |
| 54 | N | A | 0.1033 | |
| 55 | I | A | 0.6083 | |
| 56 | F | A | 0.0000 | |
| 57 | E | A | -0.1162 | |
| 58 | V | A | 0.0000 | |
| 59 | T | A | 0.0000 | |
| 60 | A | A | -1.0617 | |
| 61 | K | A | -1.5663 | |
| 62 | Y | A | 0.0000 | |
| 63 | K | A | -1.7003 | |
| 64 | P | A | -1.0975 | |
| 65 | P | A | -1.0279 | |
| 66 | I | A | 0.0000 | |
| 67 | M | A | 0.1038 | |
| 68 | P | A | 0.0000 | |
| 69 | I | A | 0.1722 | |
| 70 | G | A | -0.6410 | |
| 71 | K | A | -1.7112 | |
| 72 | G | A | -1.1077 | |
| 73 | A | A | -0.1933 | |
| 74 | Y | A | 0.0445 | |
| 75 | G | A | -0.6384 | |
| 76 | I | A | 0.0000 | |
| 77 | V | A | -0.1716 | |
| 78 | C | A | 0.0000 | |
| 79 | S | A | 0.2138 | |
| 80 | A | A | 0.0000 | |
| 81 | M | A | -1.0525 | |
| 82 | N | A | -1.9548 | |
| 83 | S | A | -2.1366 | |
| 84 | E | A | -2.6897 | |
| 85 | T | A | -2.0280 | |
| 86 | N | A | -2.4473 | |
| 87 | E | A | -2.2064 | |
| 88 | S | A | -0.8801 | |
| 89 | V | A | 0.0000 | |
| 90 | A | A | -0.0510 | |
| 91 | I | A | 0.0000 | |
| 92 | K | A | -0.4021 | |
| 93 | K | A | 0.0000 | |
| 94 | I | A | 0.0000 | |
| 95 | A | A | -1.1297 | |
| 96 | N | A | -2.4603 | |
| 97 | A | A | 0.0000 | |
| 98 | F | A | 0.0000 | |
| 99 | D | A | -2.9160 | |
| 100 | N | A | -1.9114 | |
| 101 | K | A | -1.3744 | |
| 102 | I | A | 0.6532 | |
| 103 | D | A | -0.4864 | |
| 104 | A | A | 0.0000 | |
| 105 | K | A | -0.4134 | |
| 106 | R | A | -0.3770 | |
| 107 | T | A | 0.0000 | |
| 108 | L | A | 0.0000 | |
| 109 | R | A | 0.0000 | |
| 110 | E | A | -0.7386 | |
| 111 | I | A | 0.0000 | |
| 112 | K | A | -1.1405 | |
| 113 | L | A | 0.0000 | |
| 114 | L | A | 0.0000 | |
| 115 | R | A | -2.1355 | |
| 116 | H | A | -1.3269 | |
| 117 | M | A | 0.0000 | |
| 118 | D | A | -2.4555 | |
| 119 | H | A | 0.0000 | |
| 120 | E | A | -2.3058 | |
| 121 | N | A | 0.0000 | |
| 122 | I | A | 0.0000 | |
| 123 | V | A | 0.0000 | |
| 124 | A | A | -1.2400 | |
| 125 | I | A | 0.0000 | |
| 126 | R | A | -1.5749 | |
| 127 | D | A | 0.0000 | |
| 128 | I | A | 0.0000 | |
| 129 | I | A | 0.0000 | |
| 130 | P | A | 0.0000 | |
| 131 | P | A | -0.6420 | |
| 132 | P | A | -0.5255 | |
| 133 | L | A | -0.4291 | |
| 134 | R | A | -2.1973 | |
| 135 | N | A | -2.0003 | |
| 136 | A | A | -1.2099 | |
| 137 | F | A | 0.0000 | |
| 138 | N | A | -2.5114 | |
| 139 | D | A | -1.5921 | |
| 140 | V | A | 0.0000 | |
| 141 | Y | A | 0.0000 | |
| 142 | I | A | 0.0000 | |
| 143 | A | A | 0.0000 | |
| 144 | Y | A | 0.0000 | |
| 145 | E | A | -0.4742 | |
| 146 | L | A | -0.2281 | |
| 147 | M | A | -0.7406 | |
| 148 | D | A | -1.8182 | |
| 149 | T | A | -1.1793 | |
| 150 | D | A | -1.1532 | |
| 151 | L | A | 0.0000 | |
| 152 | H | A | -1.4209 | |
| 153 | Q | A | -1.6679 | |
| 154 | I | A | 0.0000 | |
| 155 | I | A | 0.0000 | |
| 156 | R | A | -2.1876 | |
| 157 | S | A | -1.5740 | |
| 158 | N | A | -1.7514 | |
| 159 | Q | A | -1.0375 | |
| 160 | A | A | -0.3731 | |
| 161 | L | A | -0.4720 | |
| 162 | S | A | -0.9552 | |
| 163 | E | A | -1.6525 | |
| 164 | E | A | -2.2627 | |
| 165 | H | A | -1.2672 | |
| 166 | C | A | 0.0000 | |
| 167 | Q | A | -1.0924 | |
| 168 | Y | A | -0.6112 | |
| 169 | F | A | 0.0000 | |
| 170 | L | A | 0.0000 | |
| 171 | Y | A | 0.0000 | |
| 172 | Q | A | 0.0000 | |
| 173 | I | A | 0.0000 | |
| 174 | L | A | 0.0000 | |
| 175 | R | A | 0.0000 | |
| 176 | G | A | 0.0000 | |
| 177 | L | A | 0.0000 | |
| 178 | K | A | 0.0000 | |
| 179 | Y | A | 0.0000 | |
| 180 | I | A | 0.0000 | |
| 181 | H | A | -0.7684 | |
| 182 | S | A | -0.7721 | |
| 183 | A | A | 0.0000 | |
| 184 | N | A | -0.9851 | |
| 185 | V | A | 0.0000 | |
| 186 | L | A | 0.0000 | |
| 187 | H | A | 0.0000 | |
| 188 | R | A | 0.0000 | |
| 189 | D | A | -0.4260 | |
| 190 | L | A | 0.0000 | |
| 191 | K | A | -0.6844 | |
| 192 | P | A | 0.0000 | |
| 193 | S | A | -0.6672 | |
| 194 | N | A | 0.0000 | |
| 195 | L | A | 0.0000 | |
| 196 | L | A | -0.5098 | |
| 197 | L | A | 0.0000 | |
| 198 | N | A | -1.4557 | |
| 199 | A | A | -1.3639 | |
| 200 | N | A | -1.9341 | |
| 201 | C | A | 0.0000 | |
| 202 | D | A | -1.2562 | |
| 203 | L | A | 0.0000 | |
| 204 | K | A | -0.6728 | |
| 205 | I | A | 0.0000 | |
| 206 | C | A | -0.3209 | |
| 207 | D | A | -0.7472 | |
| 208 | F | A | 0.0000 | |
| 209 | G | A | -0.5138 | |
| 210 | L | A | -0.2464 | |
| 211 | A | A | 0.0000 | |
| 212 | R | A | -0.6560 | |
| 213 | V | A | -0.6325 | |
| 214 | T | A | -0.8664 | |
| 215 | S | A | -1.2535 | |
| 216 | E | A | -1.7564 | |
| 217 | S | A | -1.4771 | |
| 218 | D | A | -1.4018 | |
| 219 | F | A | 0.6262 | |
| 220 | M | A | 0.1687 | |
| 221 | T | A | -0.2406 | |
| 222 | E | A | -0.8657 | |
| 223 | Y | A | 0.5375 | |
| 224 | V | A | 1.8740 | |
| 225 | V | A | 1.7201 | |
| 226 | T | A | 0.4063 | |
| 227 | R | A | -0.2060 | |
| 228 | W | A | -0.1432 | |
| 229 | Y | A | 0.0000 | |
| 230 | R | A | -0.4171 | |
| 231 | A | A | 0.0000 | |
| 232 | P | A | 0.0000 | |
| 233 | E | A | 0.0000 | |
| 234 | L | A | -0.5651 | |
| 235 | L | A | 0.0000 | |
| 236 | L | A | 0.0000 | |
| 237 | N | A | -1.3852 | |
| 238 | S | A | -1.1406 | |
| 239 | S | A | -1.5742 | |
| 240 | D | A | -2.4015 | |
| 241 | Y | A | 0.0000 | |
| 242 | T | A | -0.8425 | |
| 243 | A | A | -0.2064 | |
| 244 | A | A | 0.0000 | |
| 245 | I | A | 0.0000 | |
| 246 | D | A | 0.0000 | |
| 247 | V | A | 0.0000 | |
| 248 | W | A | 0.0000 | |
| 249 | S | A | 0.0000 | |
| 250 | V | A | 0.0000 | |
| 251 | G | A | 0.0000 | |
| 252 | C | A | 0.0000 | |
| 253 | I | A | 0.0000 | |
| 254 | F | A | 0.0000 | |
| 255 | M | A | 0.0000 | |
| 256 | E | A | 0.0000 | |
| 257 | L | A | 0.0000 | |
| 258 | M | A | -0.9724 | |
| 259 | D | A | -1.9361 | |
| 260 | R | A | -2.2592 | |
| 261 | K | A | -2.4370 | |
| 262 | P | A | 0.0000 | |
| 263 | L | A | -0.4474 | |
| 264 | F | A | 0.0000 | |
| 265 | P | A | -0.7073 | |
| 266 | G | A | 0.0000 | |
| 267 | R | A | -2.1336 | |
| 268 | D | A | -1.2292 | |
| 269 | H | A | -0.8149 | |
| 270 | V | A | 0.0159 | |
| 271 | H | A | -0.8869 | |
| 272 | Q | A | 0.0000 | |
| 273 | L | A | 0.0000 | |
| 274 | R | A | -0.8546 | |
| 275 | L | A | -0.3991 | |
| 276 | L | A | 0.0000 | |
| 277 | M | A | 0.0000 | |
| 278 | E | A | -2.0627 | |
| 279 | L | A | 0.0000 | |
| 280 | I | A | 0.0000 | |
| 281 | G | A | 0.0000 | |
| 282 | T | A | -1.3010 | |
| 283 | P | A | 0.0000 | |
| 284 | S | A | -1.9842 | |
| 285 | E | A | -3.4076 | |
| 286 | E | A | -3.2568 | |
| 287 | E | A | 0.0000 | |
| 288 | L | A | 0.0000 | |
| 289 | E | A | -3.0637 | |
| 290 | F | A | -1.9219 | |
| 291 | L | A | 0.0000 | |
| 292 | N | A | -2.6714 | |
| 293 | E | A | -3.4855 | |
| 294 | N | A | -3.1225 | |
| 295 | A | A | 0.0000 | |
| 296 | K | A | -3.4299 | |
| 297 | R | A | -3.7723 | |
| 298 | Y | A | -2.2175 | |
| 299 | I | A | 0.0000 | |
| 300 | R | A | -3.3270 | |
| 301 | Q | A | -2.5533 | |
| 302 | L | A | 0.0000 | |
| 303 | P | A | -0.9847 | |
| 304 | P | A | -1.1353 | |
| 305 | Y | A | -1.1920 | |
| 306 | P | A | -1.6651 | |
| 307 | R | A | -2.6457 | |
| 308 | Q | A | -2.5513 | |
| 309 | S | A | -2.0547 | |
| 310 | I | A | 0.0000 | |
| 311 | T | A | -1.9741 | |
| 312 | D | A | -2.7184 | |
| 313 | K | A | -2.4607 | |
| 314 | F | A | 0.0000 | |
| 315 | P | A | -1.3779 | |
| 316 | T | A | -0.8803 | |
| 317 | V | A | 0.0000 | |
| 318 | H | A | -0.6555 | |
| 319 | P | A | -0.5307 | |
| 320 | L | A | -0.2503 | |
| 321 | A | A | 0.0000 | |
| 322 | I | A | 0.0000 | |
| 323 | D | A | -1.8167 | |
| 324 | L | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | E | A | -2.0170 | |
| 327 | K | A | -2.3630 | |
| 328 | M | A | 0.0000 | |
| 329 | L | A | 0.0000 | |
| 330 | T | A | -1.2690 | |
| 331 | F | A | 0.0000 | |
| 332 | D | A | 0.0000 | |
| 333 | P | A | -1.6544 | |
| 334 | R | A | -2.7113 | |
| 335 | R | A | -2.9183 | |
| 336 | R | A | 0.0000 | |
| 337 | I | A | 0.0000 | |
| 338 | T | A | -0.9309 | |
| 339 | V | A | 0.0000 | |
| 340 | L | A | 0.3348 | |
| 341 | D | A | -1.4413 | |
| 342 | A | A | 0.0000 | |
| 343 | L | A | 0.0000 | |
| 344 | A | A | -0.6374 | |
| 345 | H | A | 0.0000 | |
| 346 | P | A | -0.9018 | |
| 347 | Y | A | 0.0000 | |
| 348 | L | A | 0.0000 | |
| 349 | N | A | -1.6325 | |
| 350 | S | A | -1.1479 | |
| 351 | L | A | -0.8952 | |
| 352 | H | A | -1.0568 | |
| 353 | D | A | -0.8962 | |
| 354 | I | A | 0.9336 | |
| 355 | S | A | -0.4371 | |
| 356 | D | A | -1.6986 | |
| 357 | E | A | 0.0000 | |
| 358 | P | A | -1.2515 | |
| 359 | E | A | -1.8395 | |
| 360 | C | A | -0.7916 | |
| 361 | T | A | 0.3532 | |
| 362 | I | A | 1.3154 | |
| 363 | P | A | -0.0576 | |
| 364 | F | A | 0.0000 | |
| 365 | N | A | -1.6603 | |
| 366 | F | A | -1.8141 | |
| 367 | D | A | -2.7002 | |
| 368 | F | A | -1.6119 | |
| 369 | E | A | -1.8347 | |
| 370 | N | A | -2.3973 | |
| 371 | H | A | -1.9266 | |
| 372 | A | A | -0.8918 | |
| 373 | L | A | -1.3555 | |
| 374 | S | A | -1.7692 | |
| 375 | E | A | -2.6537 | |
| 376 | E | A | -3.0334 | |
| 377 | Q | A | -2.3732 | |
| 378 | M | A | 0.0000 | |
| 379 | K | A | -2.3565 | |
| 380 | E | A | -2.1342 | |
| 381 | L | A | -1.3145 | |
| 382 | I | A | 0.0000 | |
| 383 | Y | A | 0.0000 | |
| 384 | R | A | -2.0177 | |
| 385 | E | A | -1.1905 | |
| 386 | A | A | 0.0000 | |
| 387 | L | A | -1.1960 | |
| 388 | A | A | -0.6817 | |
| 389 | F | A | -0.3192 | |
| 390 | N | A | 0.0000 | |
| 391 | P | A | -1.4237 | |
| 392 | E | A | -2.3386 | |
| 393 | Y | A | -1.8074 | |
| 394 | Q | A | -2.5025 | |
| 395 | Q | A | -2.0331 |
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 | -0.3413 | 4.4706 | View | CSV | PDB |
| 4.5 | -0.4137 | 4.4706 | View | CSV | PDB |
| 5.0 | -0.5029 | 4.4706 | View | CSV | PDB |
| 5.5 | -0.5959 | 4.4706 | View | CSV | PDB |
| 6.0 | -0.681 | 4.4706 | View | CSV | PDB |
| 6.5 | -0.7495 | 4.4706 | View | CSV | PDB |
| 7.0 | -0.7984 | 4.4706 | View | CSV | PDB |
| 7.5 | -0.8326 | 4.4706 | View | CSV | PDB |
| 8.0 | -0.8576 | 4.4706 | View | CSV | PDB |
| 8.5 | -0.8747 | 4.4706 | View | CSV | PDB |
| 9.0 | -0.8817 | 4.4706 | 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