| Chain sequence(s) |
A: MERNSGDLQLPQEIAMLVPNKTQVVPKSGGEGKVKDIFASPALVRAGGVMIAFVEGRTKNKLFPEVIDLSSSDIVAGYIKAPETWQSLVAEVTKEYWQAHTVLESANNSNHRVGVARLPTGITRGNKVFLLVGSYEERREIDDYIWKAEAWNIKVIEGEATQSTEVQPTQPINWSEPKPLFQTDSPNNKGDLKEFLGGGGSGIVMGNGTLVFPLTAKDESNKVFSLITYSTDDGQKWEIPGGVSPVACRSPRVTEWEEGTLLMVTYCEDGRKVFESRDMGKTWTEAFGTLPGVWLKSGPELPEVSLRVDALITATIEGRKVMLYTQKVRHFLEVDEPNALHLWVTDNNRTFHLGPFSVDSAEDKTFANTLLYSDDALHLLQAKGDHESTAVSLARLLEHHHHHH
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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:50)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/ea249c7056dbb5f/tmp/folded.pdb (00:06:50)
[INFO] Main: Simulation completed successfully. (00:08:59)
|
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 | -0.4545 | |
| 2 | E | A | -2.5765 | |
| 3 | R | A | -3.1829 | |
| 4 | N | A | -3.0914 | |
| 5 | S | A | -2.0835 | |
| 6 | G | A | -1.9224 | |
| 7 | D | A | -1.8027 | |
| 8 | L | A | 0.1240 | |
| 9 | Q | A | -0.6397 | |
| 10 | L | A | 0.5072 | |
| 11 | P | A | -0.1007 | |
| 12 | Q | A | -1.4608 | |
| 13 | E | A | -1.3028 | |
| 14 | I | A | 0.0000 | |
| 15 | A | A | -0.0029 | |
| 16 | M | A | 0.0000 | |
| 17 | L | A | 0.0000 | |
| 18 | V | A | -0.2392 | |
| 19 | P | A | -1.1610 | |
| 20 | N | A | -2.1220 | |
| 21 | K | A | -2.3306 | |
| 22 | T | A | 0.0000 | |
| 23 | Q | A | -1.7708 | |
| 24 | V | A | 0.0000 | |
| 25 | V | A | -1.5715 | |
| 26 | P | A | -1.9982 | |
| 27 | K | A | -2.0265 | |
| 28 | S | A | -1.5408 | |
| 29 | G | A | -1.5930 | |
| 30 | G | A | -2.0385 | |
| 31 | E | A | -2.6971 | |
| 32 | G | A | -2.2603 | |
| 33 | K | A | -2.4530 | |
| 34 | V | A | -1.0869 | |
| 35 | K | A | 0.0000 | |
| 36 | D | A | -1.4257 | |
| 37 | I | A | 0.0000 | |
| 38 | F | A | 0.0000 | |
| 39 | A | A | -0.0350 | |
| 40 | S | A | 0.0221 | |
| 41 | P | A | 0.0000 | |
| 42 | A | A | 0.0000 | |
| 43 | L | A | 0.0000 | |
| 44 | V | A | 0.0000 | |
| 45 | R | A | -1.0519 | |
| 46 | A | A | 0.0000 | |
| 47 | G | A | -1.3434 | |
| 48 | G | A | -1.2003 | |
| 49 | V | A | 0.0000 | |
| 50 | M | A | 0.0000 | |
| 51 | I | A | 0.0000 | |
| 52 | A | A | 0.0000 | |
| 53 | F | A | 0.0000 | |
| 54 | V | A | 0.0000 | |
| 55 | E | A | 0.0000 | |
| 56 | G | A | 0.0000 | |
| 57 | R | A | -0.7250 | |
| 58 | T | A | -1.2210 | |
| 59 | K | A | -1.6458 | |
| 60 | N | A | -1.6533 | |
| 61 | K | A | -1.9394 | |
| 62 | L | A | -0.7085 | |
| 63 | F | A | 0.0000 | |
| 64 | P | A | -1.2489 | |
| 65 | E | A | -1.5222 | |
| 66 | V | A | 0.1756 | |
| 67 | I | A | 0.6196 | |
| 68 | D | A | -1.5763 | |
| 69 | L | A | 0.0000 | |
| 70 | S | A | 0.0000 | |
| 71 | S | A | 0.0000 | |
| 72 | S | A | 0.0000 | |
| 73 | D | A | -0.8764 | |
| 74 | I | A | 0.0000 | |
| 75 | V | A | 0.0000 | |
| 76 | A | A | 0.0000 | |
| 77 | G | A | 0.0000 | |
| 78 | Y | A | 0.0000 | |
| 79 | I | A | 0.0000 | |
| 80 | K | A | -1.2436 | |
| 81 | A | A | -1.0487 | |
| 82 | P | A | -1.3414 | |
| 83 | E | A | -2.4036 | |
| 84 | T | A | -1.4647 | |
| 85 | W | A | 0.0000 | |
| 86 | Q | A | -1.5023 | |
| 87 | S | A | -1.1147 | |
| 88 | L | A | 0.0000 | |
| 89 | V | A | -0.4183 | |
| 90 | A | A | -0.5946 | |
| 91 | E | A | -0.7064 | |
| 92 | V | A | 0.0000 | |
| 93 | T | A | -0.6669 | |
| 94 | K | A | -1.2792 | |
| 95 | E | A | -1.6129 | |
| 96 | Y | A | -0.0247 | |
| 97 | W | A | -0.4539 | |
| 98 | Q | A | -0.8537 | |
| 99 | A | A | 0.0000 | |
| 100 | H | A | -0.9407 | |
| 101 | T | A | 0.0000 | |
| 102 | V | A | 0.0000 | |
| 103 | L | A | 0.0000 | |
| 104 | E | A | -1.8515 | |
| 105 | S | A | -1.3339 | |
| 106 | A | A | -1.3625 | |
| 107 | N | A | -2.4224 | |
| 108 | N | A | -2.5557 | |
| 109 | S | A | -2.1511 | |
| 110 | N | A | -2.2563 | |
| 111 | H | A | -1.8144 | |
| 112 | R | A | -2.5817 | |
| 113 | V | A | 0.0000 | |
| 114 | G | A | 0.0000 | |
| 115 | V | A | 0.0000 | |
| 116 | A | A | 0.0000 | |
| 117 | R | A | -0.4798 | |
| 118 | L | A | -0.0707 | |
| 119 | P | A | 0.0000 | |
| 120 | T | A | 0.0000 | |
| 121 | G | A | 0.0000 | |
| 122 | I | A | 0.0000 | |
| 123 | T | A | -1.0844 | |
| 124 | R | A | -1.8560 | |
| 125 | G | A | -1.6059 | |
| 126 | N | A | -1.8784 | |
| 127 | K | A | -2.3886 | |
| 128 | V | A | 0.0000 | |
| 129 | F | A | 0.0000 | |
| 130 | L | A | 0.0000 | |
| 131 | L | A | 0.0000 | |
| 132 | V | A | 0.0000 | |
| 133 | G | A | 0.0000 | |
| 134 | S | A | -0.7753 | |
| 135 | Y | A | -1.0922 | |
| 136 | E | A | -1.8891 | |
| 137 | E | A | -2.0338 | |
| 138 | R | A | -2.1540 | |
| 139 | R | A | -1.4565 | |
| 140 | E | A | -1.3799 | |
| 141 | I | A | 0.3775 | |
| 142 | D | A | -1.5849 | |
| 143 | D | A | -1.5394 | |
| 144 | Y | A | 0.3901 | |
| 145 | I | A | 0.0432 | |
| 146 | W | A | -0.8508 | |
| 147 | K | A | -2.0902 | |
| 148 | A | A | -1.7732 | |
| 149 | E | A | -2.3033 | |
| 150 | A | A | -1.2806 | |
| 151 | W | A | -1.2484 | |
| 152 | N | A | -1.6709 | |
| 153 | I | A | 0.0000 | |
| 154 | K | A | -1.0851 | |
| 155 | V | A | 0.0000 | |
| 156 | I | A | 0.0000 | |
| 157 | E | A | -1.8533 | |
| 158 | G | A | 0.0000 | |
| 159 | E | A | -2.4898 | |
| 160 | A | A | 0.0000 | |
| 161 | T | A | -1.6789 | |
| 162 | Q | A | -1.7536 | |
| 163 | S | A | -1.2933 | |
| 164 | T | A | -1.0222 | |
| 165 | E | A | -1.6395 | |
| 166 | V | A | 0.2848 | |
| 167 | Q | A | -1.1013 | |
| 168 | P | A | -1.2380 | |
| 169 | T | A | -0.6586 | |
| 170 | Q | A | -1.0174 | |
| 171 | P | A | 0.0000 | |
| 172 | I | A | 0.0000 | |
| 173 | N | A | -1.9128 | |
| 174 | W | A | -1.7484 | |
| 175 | S | A | -1.7478 | |
| 176 | E | A | -2.2078 | |
| 177 | P | A | -1.5098 | |
| 178 | K | A | -1.6422 | |
| 179 | P | A | -1.2970 | |
| 180 | L | A | 0.0000 | |
| 181 | F | A | -1.7408 | |
| 182 | Q | A | -2.2769 | |
| 183 | T | A | -1.6747 | |
| 184 | D | A | -2.6207 | |
| 185 | S | A | -2.2676 | |
| 186 | P | A | -2.4898 | |
| 187 | N | A | -3.6255 | |
| 188 | N | A | -3.3182 | |
| 189 | K | A | -3.3822 | |
| 190 | G | A | -3.1499 | |
| 191 | D | A | -3.8972 | |
| 192 | L | A | -3.0022 | |
| 193 | K | A | -3.2377 | |
| 194 | E | A | -2.0929 | |
| 195 | F | A | 0.0000 | |
| 196 | L | A | -0.4133 | |
| 197 | G | A | 0.0000 | |
| 198 | G | A | 0.0000 | |
| 199 | G | A | 0.0000 | |
| 200 | G | A | 0.0000 | |
| 201 | S | A | 0.0931 | |
| 202 | G | A | 0.0000 | |
| 203 | I | A | 0.3307 | |
| 204 | V | A | 0.1567 | |
| 205 | M | A | 0.0000 | |
| 206 | G | A | -1.6038 | |
| 207 | N | A | -1.7375 | |
| 208 | G | A | -1.1527 | |
| 209 | T | A | 0.0000 | |
| 210 | L | A | 0.0000 | |
| 211 | V | A | 0.0000 | |
| 212 | F | A | 0.0000 | |
| 213 | P | A | 0.0000 | |
| 214 | L | A | 0.0000 | |
| 215 | T | A | -0.2775 | |
| 216 | A | A | 0.0000 | |
| 217 | K | A | -2.3688 | |
| 218 | D | A | -3.2275 | |
| 219 | E | A | -3.6134 | |
| 220 | S | A | -2.5007 | |
| 221 | N | A | -2.9801 | |
| 222 | K | A | -2.0178 | |
| 223 | V | A | -0.8661 | |
| 224 | F | A | 0.1485 | |
| 225 | S | A | 0.0000 | |
| 226 | L | A | 0.0000 | |
| 227 | I | A | 0.0000 | |
| 228 | T | A | 0.0000 | |
| 229 | Y | A | -0.7744 | |
| 230 | S | A | 0.0000 | |
| 231 | T | A | -1.7503 | |
| 232 | D | A | -2.2309 | |
| 233 | D | A | -2.9380 | |
| 234 | G | A | 0.0000 | |
| 235 | Q | A | -2.7996 | |
| 236 | K | A | -3.2620 | |
| 237 | W | A | 0.0000 | |
| 238 | E | A | -2.1787 | |
| 239 | I | A | -1.3055 | |
| 240 | P | A | 0.0000 | |
| 241 | G | A | -1.7541 | |
| 242 | G | A | 0.0000 | |
| 243 | V | A | 0.5193 | |
| 244 | S | A | 0.0000 | |
| 245 | P | A | 0.2160 | |
| 246 | V | A | 0.7253 | |
| 247 | A | A | -0.6128 | |
| 248 | C | A | 0.0000 | |
| 249 | R | A | -0.6945 | |
| 250 | S | A | -0.4243 | |
| 251 | P | A | 0.0000 | |
| 252 | R | A | -0.2965 | |
| 253 | V | A | 0.0000 | |
| 254 | T | A | 0.0000 | |
| 255 | E | A | -1.0068 | |
| 256 | W | A | 0.0000 | |
| 257 | E | A | -3.0173 | |
| 258 | E | A | -3.2753 | |
| 259 | G | A | -2.4209 | |
| 260 | T | A | 0.0000 | |
| 261 | L | A | 0.0000 | |
| 262 | L | A | 0.0000 | |
| 263 | M | A | 0.0000 | |
| 264 | V | A | 0.0000 | |
| 265 | T | A | 0.0000 | |
| 266 | Y | A | 0.0000 | |
| 267 | C | A | 0.0000 | |
| 268 | E | A | -3.1210 | |
| 269 | D | A | -3.2157 | |
| 270 | G | A | 0.0000 | |
| 271 | R | A | 0.0000 | |
| 272 | K | A | -0.7094 | |
| 273 | V | A | 0.0000 | |
| 274 | F | A | 0.0000 | |
| 275 | E | A | -0.8120 | |
| 276 | S | A | 0.0000 | |
| 277 | R | A | -2.9086 | |
| 278 | D | A | -2.0034 | |
| 279 | M | A | -1.1532 | |
| 280 | G | A | 0.0000 | |
| 281 | K | A | -2.1122 | |
| 282 | T | A | -1.3123 | |
| 283 | W | A | -0.8284 | |
| 284 | T | A | -0.3910 | |
| 285 | E | A | -0.2436 | |
| 286 | A | A | 0.3670 | |
| 287 | F | A | 1.4744 | |
| 288 | G | A | 0.1318 | |
| 289 | T | A | -0.2015 | |
| 290 | L | A | 0.0000 | |
| 291 | P | A | -0.4746 | |
| 292 | G | A | 0.0726 | |
| 293 | V | A | 0.0000 | |
| 294 | W | A | 0.0691 | |
| 295 | L | A | -0.8285 | |
| 296 | K | A | -2.3041 | |
| 297 | S | A | -2.4413 | |
| 298 | G | A | -1.7748 | |
| 299 | P | A | -1.2251 | |
| 300 | E | A | -2.1861 | |
| 301 | L | A | -1.3873 | |
| 302 | P | A | -0.9722 | |
| 303 | E | A | -1.5426 | |
| 304 | V | A | 0.8920 | |
| 305 | S | A | 0.0000 | |
| 306 | L | A | 0.0000 | |
| 307 | R | A | -0.2014 | |
| 308 | V | A | 0.0000 | |
| 309 | D | A | -0.1146 | |
| 310 | A | A | 0.0000 | |
| 311 | L | A | 0.0000 | |
| 312 | I | A | 0.2606 | |
| 313 | T | A | -0.0800 | |
| 314 | A | A | 0.0000 | |
| 315 | T | A | -1.7189 | |
| 316 | I | A | -2.0442 | |
| 317 | E | A | -2.7927 | |
| 318 | G | A | -2.3719 | |
| 319 | R | A | -3.0397 | |
| 320 | K | A | -2.5067 | |
| 321 | V | A | 0.0000 | |
| 322 | M | A | 0.0000 | |
| 323 | L | A | 0.0000 | |
| 324 | Y | A | 0.0000 | |
| 325 | T | A | 0.0000 | |
| 326 | Q | A | 0.0000 | |
| 327 | K | A | 0.0871 | |
| 328 | V | A | 0.2530 | |
| 329 | R | A | -0.1688 | |
| 330 | H | A | 0.1973 | |
| 331 | F | A | 1.9212 | |
| 332 | L | A | 1.4679 | |
| 333 | E | A | -0.6459 | |
| 334 | V | A | 0.5415 | |
| 335 | D | A | -1.6064 | |
| 336 | E | A | -1.3041 | |
| 337 | P | A | -0.9597 | |
| 338 | N | A | -0.4142 | |
| 339 | A | A | 0.0000 | |
| 340 | L | A | 0.0000 | |
| 341 | H | A | 0.0000 | |
| 342 | L | A | 0.0000 | |
| 343 | W | A | 0.4120 | |
| 344 | V | A | 0.0000 | |
| 345 | T | A | 0.0000 | |
| 346 | D | A | -1.8443 | |
| 347 | N | A | -2.1070 | |
| 348 | N | A | -2.6391 | |
| 349 | R | A | -2.3362 | |
| 350 | T | A | -0.6995 | |
| 351 | F | A | 1.1072 | |
| 352 | H | A | 0.2823 | |
| 353 | L | A | 0.6093 | |
| 354 | G | A | 0.1369 | |
| 355 | P | A | 0.5088 | |
| 356 | F | A | 0.0000 | |
| 357 | S | A | 0.0000 | |
| 358 | V | A | 0.6511 | |
| 359 | D | A | 0.0000 | |
| 360 | S | A | -1.4680 | |
| 361 | A | A | -1.7009 | |
| 362 | E | A | -3.3817 | |
| 363 | D | A | -3.0544 | |
| 364 | K | A | -2.1388 | |
| 365 | T | A | 0.0000 | |
| 366 | F | A | 0.2159 | |
| 367 | A | A | 0.2977 | |
| 368 | N | A | 0.0000 | |
| 369 | T | A | 0.0000 | |
| 370 | L | A | 0.0000 | |
| 371 | L | A | 0.0306 | |
| 372 | Y | A | -0.4830 | |
| 373 | S | A | -1.3682 | |
| 374 | D | A | -2.9123 | |
| 375 | D | A | -2.8956 | |
| 376 | A | A | -1.4796 | |
| 377 | L | A | 0.0000 | |
| 378 | H | A | 0.0000 | |
| 379 | L | A | 0.0000 | |
| 380 | L | A | 0.0000 | |
| 381 | Q | A | 0.0000 | |
| 382 | A | A | 0.0000 | |
| 383 | K | A | -1.4036 | |
| 384 | G | A | 0.0000 | |
| 385 | D | A | -2.9963 | |
| 386 | H | A | -2.8126 | |
| 387 | E | A | -3.1811 | |
| 388 | S | A | -2.2077 | |
| 389 | T | A | 0.0000 | |
| 390 | A | A | -0.3426 | |
| 391 | V | A | 0.0000 | |
| 392 | S | A | -0.1893 | |
| 393 | L | A | 0.0000 | |
| 394 | A | A | 0.0000 | |
| 395 | R | A | -0.6008 | |
| 396 | L | A | 0.0000 | |
| 397 | L | A | -0.3343 | |
| 398 | E | A | -2.3356 | |
| 399 | H | A | -2.3957 | |
| 400 | H | A | -2.7181 | |
| 401 | H | A | -2.9978 | |
| 402 | H | A | -2.6836 | |
| 403 | H | A | -2.4281 | |
| 404 | H | A | -1.9003 |
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 | -0.6002 | 4.433 | View | CSV | PDB |
| 4.5 | -0.6824 | 4.4038 | View | CSV | PDB |
| 5.0 | -0.7869 | 4.3648 | View | CSV | PDB |
| 5.5 | -0.8938 | 4.3222 | View | CSV | PDB |
| 6.0 | -0.982 | 4.284 | View | CSV | PDB |
| 6.5 | -1.0363 | 4.2588 | View | CSV | PDB |
| 7.0 | -1.0566 | 4.2495 | View | CSV | PDB |
| 7.5 | -1.0554 | 4.2526 | View | CSV | PDB |
| 8.0 | -1.0435 | 4.2626 | View | CSV | PDB |
| 8.5 | -1.0244 | 4.2756 | View | CSV | PDB |
| 9.0 | -0.9973 | 4.2896 | 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