| Chain sequence(s) |
A: MTATDELYYLPVTELSELIAERRLAPSELMSAVIARAEEVNPKLNALVAQRFEAATREAAAADNEPSRGVLHGIPITLKDLAYETPDLPSTYGSRAFAGYEPGFETVVGQRLRAAGTIAIGRTNSPEFGLTNTCESAQFGPTSNPWRPEHTPGGSSGGAGAAVAAGIAPLAAANDGGGSCRVPASSCGVVGLKPSRGRVPWAPTSYEYWAGFATNGPIARTVEDVALLLDAMSGPVVGEPYGLPAPSESFLTASRRRPGPLRIAFSCTPPKPHDRLNAEVKQTFLAAVANFEALGHTVTEIDHGLDGIFDSFIRVIAANTALSVTQTVPLGSLNLLEPNTLGLAQRGWGLSAMDYCEAINHLRTTAALSMARWTEDFDVLLTPTLTDLPPLTGQMPSYDGDLDACYLHMLGHNAFTYPFNVTGQPALSIPCGWSTSGLPIGLQIIGGMGQEARVLALAAAYEEAHPWAARKPPL
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] (00:00:12)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:12)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:12)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:12)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:13)
[INFO] FoldX: Starting FoldX energy minimization (00:00:13)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:03:32)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/87a610933230c2d/tmp/folded.pdb (00:03:32)
[INFO] Main: Simulation completed successfully. (00:06:28)
|
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 | 0.3954 | |
| 2 | T | A | -0.2930 | |
| 3 | A | A | -0.6184 | |
| 4 | T | A | -1.0516 | |
| 5 | D | A | -1.6724 | |
| 6 | E | A | -1.0003 | |
| 7 | L | A | -0.6044 | |
| 8 | Y | A | -0.0632 | |
| 9 | Y | A | 0.0000 | |
| 10 | L | A | -0.4589 | |
| 11 | P | A | -0.4690 | |
| 12 | V | A | 0.0000 | |
| 13 | T | A | -1.0183 | |
| 14 | E | A | -1.7749 | |
| 15 | L | A | 0.0000 | |
| 16 | S | A | 0.0000 | |
| 17 | E | A | -3.0382 | |
| 18 | L | A | -2.7785 | |
| 19 | I | A | 0.0000 | |
| 20 | A | A | -2.4116 | |
| 21 | E | A | -3.7093 | |
| 22 | R | A | -3.9398 | |
| 23 | R | A | -3.5074 | |
| 24 | L | A | 0.0000 | |
| 25 | A | A | -2.0707 | |
| 26 | P | A | 0.0000 | |
| 27 | S | A | -1.5485 | |
| 28 | E | A | -1.8036 | |
| 29 | L | A | 0.0000 | |
| 30 | M | A | 0.0000 | |
| 31 | S | A | -0.6578 | |
| 32 | A | A | -0.5784 | |
| 33 | V | A | 0.0000 | |
| 34 | I | A | -0.8340 | |
| 35 | A | A | -0.9708 | |
| 36 | R | A | 0.0000 | |
| 37 | A | A | 0.0000 | |
| 38 | E | A | -2.9003 | |
| 39 | E | A | -2.9333 | |
| 40 | V | A | 0.0000 | |
| 41 | N | A | -2.0015 | |
| 42 | P | A | -2.0541 | |
| 43 | K | A | -2.4019 | |
| 44 | L | A | 0.0000 | |
| 45 | N | A | -0.8728 | |
| 46 | A | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | V | A | -0.0021 | |
| 49 | A | A | -0.4376 | |
| 50 | Q | A | -1.4255 | |
| 51 | R | A | -1.4457 | |
| 52 | F | A | -1.6039 | |
| 53 | E | A | -2.4942 | |
| 54 | A | A | -2.0784 | |
| 55 | A | A | 0.0000 | |
| 56 | T | A | -1.9753 | |
| 57 | R | A | -2.6443 | |
| 58 | E | A | -2.0035 | |
| 59 | A | A | 0.0000 | |
| 60 | A | A | -1.8485 | |
| 61 | A | A | -1.7834 | |
| 62 | A | A | 0.0000 | |
| 63 | D | A | -2.6074 | |
| 64 | N | A | -2.4846 | |
| 65 | E | A | -2.6305 | |
| 66 | P | A | -1.9382 | |
| 67 | S | A | -1.8313 | |
| 68 | R | A | -2.3987 | |
| 69 | G | A | -0.8748 | |
| 70 | V | A | -0.0785 | |
| 71 | L | A | 0.0000 | |
| 72 | H | A | 0.0000 | |
| 73 | G | A | 0.0000 | |
| 74 | I | A | 0.0000 | |
| 75 | P | A | 0.0000 | |
| 76 | I | A | 0.0000 | |
| 77 | T | A | 0.0000 | |
| 78 | L | A | 0.0000 | |
| 79 | K | A | 0.0000 | |
| 80 | D | A | 0.0000 | |
| 81 | L | A | 0.3624 | |
| 82 | A | A | 0.1531 | |
| 83 | Y | A | 0.0000 | |
| 84 | E | A | 0.0000 | |
| 85 | T | A | 0.0000 | |
| 86 | P | A | -1.5571 | |
| 87 | D | A | -2.4314 | |
| 88 | L | A | 0.0000 | |
| 89 | P | A | -1.3218 | |
| 90 | S | A | 0.0000 | |
| 91 | T | A | 0.0000 | |
| 92 | Y | A | 0.3300 | |
| 93 | G | A | 0.0000 | |
| 94 | S | A | 0.0000 | |
| 95 | R | A | -0.5743 | |
| 96 | A | A | -0.2794 | |
| 97 | F | A | -0.1307 | |
| 98 | A | A | -0.3525 | |
| 99 | G | A | -0.6890 | |
| 100 | Y | A | -0.5819 | |
| 101 | E | A | -2.0860 | |
| 102 | P | A | -1.2083 | |
| 103 | G | A | -1.2205 | |
| 104 | F | A | -0.3426 | |
| 105 | E | A | -0.4954 | |
| 106 | T | A | 0.0000 | |
| 107 | V | A | -0.2757 | |
| 108 | V | A | 0.0000 | |
| 109 | G | A | 0.0000 | |
| 110 | Q | A | -1.4947 | |
| 111 | R | A | -1.3299 | |
| 112 | L | A | 0.0000 | |
| 113 | R | A | -2.3970 | |
| 114 | A | A | -1.6273 | |
| 115 | A | A | -1.4066 | |
| 116 | G | A | -1.4753 | |
| 117 | T | A | 0.0000 | |
| 118 | I | A | 0.0000 | |
| 119 | A | A | -0.5396 | |
| 120 | I | A | 0.0000 | |
| 121 | G | A | 0.0000 | |
| 122 | R | A | 0.0000 | |
| 123 | T | A | 0.0000 | |
| 124 | N | A | 0.0000 | |
| 125 | S | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | 0.0000 | |
| 128 | F | A | 0.3304 | |
| 129 | G | A | 0.1495 | |
| 130 | L | A | 0.0000 | |
| 131 | T | A | -0.0797 | |
| 132 | N | A | 0.0000 | |
| 133 | T | A | 0.0000 | |
| 134 | C | A | 0.0000 | |
| 135 | E | A | -0.5032 | |
| 136 | S | A | 0.0000 | |
| 137 | A | A | -0.2205 | |
| 138 | Q | A | -0.2404 | |
| 139 | F | A | 0.1130 | |
| 140 | G | A | -0.1781 | |
| 141 | P | A | -0.6244 | |
| 142 | T | A | 0.0000 | |
| 143 | S | A | -1.0513 | |
| 144 | N | A | 0.0000 | |
| 145 | P | A | 0.0000 | |
| 146 | W | A | 0.0000 | |
| 147 | R | A | -1.0085 | |
| 148 | P | A | -1.3315 | |
| 149 | E | A | -1.5867 | |
| 150 | H | A | 0.0000 | |
| 151 | T | A | 0.0000 | |
| 152 | P | A | 0.0000 | |
| 153 | G | A | 0.0000 | |
| 154 | G | A | 0.0000 | |
| 155 | S | A | 0.0000 | |
| 156 | S | A | 0.0000 | |
| 157 | G | A | 0.0000 | |
| 158 | G | A | 0.0000 | |
| 159 | A | A | 0.0000 | |
| 160 | G | A | 0.0000 | |
| 161 | A | A | 0.0000 | |
| 162 | A | A | 0.0000 | |
| 163 | V | A | 0.0000 | |
| 164 | A | A | 0.0000 | |
| 165 | A | A | 0.0000 | |
| 166 | G | A | 0.0000 | |
| 167 | I | A | 0.0000 | |
| 168 | A | A | 0.0000 | |
| 169 | P | A | 0.0000 | |
| 170 | L | A | 0.0000 | |
| 171 | A | A | 0.0000 | |
| 172 | A | A | 0.0000 | |
| 173 | A | A | 0.0000 | |
| 174 | N | A | 0.0000 | |
| 175 | D | A | 0.0000 | |
| 176 | G | A | 0.0289 | |
| 177 | G | A | -0.0779 | |
| 178 | G | A | 0.0000 | |
| 179 | S | A | -0.0606 | |
| 180 | C | A | 0.0000 | |
| 181 | R | A | 0.0000 | |
| 182 | V | A | 0.0000 | |
| 183 | P | A | 0.0000 | |
| 184 | A | A | 0.0000 | |
| 185 | S | A | 0.0000 | |
| 186 | S | A | 0.0000 | |
| 187 | C | A | 0.0000 | |
| 188 | G | A | 0.0000 | |
| 189 | V | A | 0.0000 | |
| 190 | V | A | 0.0000 | |
| 191 | G | A | 0.0000 | |
| 192 | L | A | 0.0000 | |
| 193 | K | A | 0.0000 | |
| 194 | P | A | 0.0000 | |
| 195 | S | A | 0.0000 | |
| 196 | R | A | -0.2949 | |
| 197 | G | A | -0.2985 | |
| 198 | R | A | 0.0000 | |
| 199 | V | A | 0.0000 | |
| 200 | P | A | 0.0000 | |
| 201 | W | A | 0.0000 | |
| 202 | A | A | 0.0000 | |
| 203 | P | A | 0.0121 | |
| 204 | T | A | -0.0237 | |
| 205 | S | A | -0.0355 | |
| 206 | Y | A | 0.3133 | |
| 207 | E | A | -0.4743 | |
| 208 | Y | A | 0.1838 | |
| 209 | W | A | 0.1084 | |
| 210 | A | A | 0.0714 | |
| 211 | G | A | 0.0000 | |
| 212 | F | A | 0.0000 | |
| 213 | A | A | -0.0674 | |
| 214 | T | A | 0.0000 | |
| 215 | N | A | 0.0000 | |
| 216 | G | A | 0.0000 | |
| 217 | P | A | 0.0000 | |
| 218 | I | A | 0.0000 | |
| 219 | A | A | 0.0000 | |
| 220 | R | A | -0.2422 | |
| 221 | T | A | 0.0000 | |
| 222 | V | A | 0.0000 | |
| 223 | E | A | -1.0372 | |
| 224 | D | A | 0.0000 | |
| 225 | V | A | 0.0000 | |
| 226 | A | A | 0.0000 | |
| 227 | L | A | 0.0000 | |
| 228 | L | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | D | A | -0.7491 | |
| 231 | A | A | -0.6451 | |
| 232 | M | A | 0.0000 | |
| 233 | S | A | -0.3568 | |
| 234 | G | A | -0.3600 | |
| 235 | P | A | 0.0189 | |
| 236 | V | A | 0.8250 | |
| 237 | V | A | 1.5729 | |
| 238 | G | A | 0.4127 | |
| 239 | E | A | -0.0579 | |
| 240 | P | A | -0.2301 | |
| 241 | Y | A | -0.2251 | |
| 242 | G | A | -0.4257 | |
| 243 | L | A | -0.1165 | |
| 244 | P | A | -0.2821 | |
| 245 | A | A | -0.3344 | |
| 246 | P | A | -0.6482 | |
| 247 | S | A | -0.5986 | |
| 248 | E | A | -0.8151 | |
| 249 | S | A | -0.6077 | |
| 250 | F | A | 0.0000 | |
| 251 | L | A | 0.0000 | |
| 252 | T | A | -1.3598 | |
| 253 | A | A | 0.0000 | |
| 254 | S | A | 0.0000 | |
| 255 | R | A | -3.1537 | |
| 256 | R | A | -3.4414 | |
| 257 | R | A | -2.7084 | |
| 258 | P | A | -1.6094 | |
| 259 | G | A | -0.9584 | |
| 260 | P | A | -1.0042 | |
| 261 | L | A | 0.0000 | |
| 262 | R | A | -1.4739 | |
| 263 | I | A | 0.0000 | |
| 264 | A | A | 0.0000 | |
| 265 | F | A | -0.5051 | |
| 266 | S | A | 0.0000 | |
| 267 | C | A | -0.5425 | |
| 268 | T | A | -1.3341 | |
| 269 | P | A | 0.0000 | |
| 270 | P | A | 0.0000 | |
| 271 | K | A | -2.8393 | |
| 272 | P | A | -2.1893 | |
| 273 | H | A | 0.0000 | |
| 274 | D | A | -3.1079 | |
| 275 | R | A | -2.9953 | |
| 276 | L | A | -1.4646 | |
| 277 | N | A | -1.1562 | |
| 278 | A | A | -1.1831 | |
| 279 | E | A | -1.2944 | |
| 280 | V | A | 0.0000 | |
| 281 | K | A | -1.5583 | |
| 282 | Q | A | -1.7173 | |
| 283 | T | A | -0.8609 | |
| 284 | F | A | 0.0000 | |
| 285 | L | A | -0.2792 | |
| 286 | A | A | -0.4912 | |
| 287 | A | A | 0.0000 | |
| 288 | V | A | 0.0000 | |
| 289 | A | A | -0.5386 | |
| 290 | N | A | -0.8040 | |
| 291 | F | A | 0.0000 | |
| 292 | E | A | -1.8474 | |
| 293 | A | A | -0.7188 | |
| 294 | L | A | -0.2127 | |
| 295 | G | A | -0.8638 | |
| 296 | H | A | 0.0000 | |
| 297 | T | A | -0.7425 | |
| 298 | V | A | -0.7487 | |
| 299 | T | A | -0.9419 | |
| 300 | E | A | -1.9037 | |
| 301 | I | A | -1.6158 | |
| 302 | D | A | -2.3465 | |
| 303 | H | A | 0.0000 | |
| 304 | G | A | -1.0881 | |
| 305 | L | A | 0.0000 | |
| 306 | D | A | -1.7756 | |
| 307 | G | A | -1.5806 | |
| 308 | I | A | 0.0000 | |
| 309 | F | A | 0.0000 | |
| 310 | D | A | -1.5144 | |
| 311 | S | A | 0.0000 | |
| 312 | F | A | 0.0000 | |
| 313 | I | A | 0.0000 | |
| 314 | R | A | -0.8437 | |
| 315 | V | A | 0.0000 | |
| 316 | I | A | 0.0000 | |
| 317 | A | A | 0.0000 | |
| 318 | A | A | 0.0000 | |
| 319 | N | A | 0.4642 | |
| 320 | T | A | 0.0000 | |
| 321 | A | A | 0.0000 | |
| 322 | L | A | 1.0564 | |
| 323 | S | A | 0.1003 | |
| 324 | V | A | 0.0000 | |
| 325 | T | A | 0.1226 | |
| 326 | Q | A | -0.7967 | |
| 327 | T | A | -0.3423 | |
| 328 | V | A | 0.0000 | |
| 329 | P | A | 0.1286 | |
| 330 | L | A | 0.9958 | |
| 331 | G | A | 0.1342 | |
| 332 | S | A | 0.0592 | |
| 333 | L | A | 0.2505 | |
| 334 | N | A | -0.7524 | |
| 335 | L | A | -0.2046 | |
| 336 | L | A | 0.0000 | |
| 337 | E | A | -0.3298 | |
| 338 | P | A | -0.5836 | |
| 339 | N | A | -0.5095 | |
| 340 | T | A | 0.0000 | |
| 341 | L | A | -0.0010 | |
| 342 | G | A | 0.0000 | |
| 343 | L | A | 0.0000 | |
| 344 | A | A | 0.0000 | |
| 345 | Q | A | -1.2451 | |
| 346 | R | A | -1.3910 | |
| 347 | G | A | -0.3170 | |
| 348 | W | A | 0.2817 | |
| 349 | G | A | -0.5816 | |
| 350 | L | A | -0.1172 | |
| 351 | S | A | 0.1541 | |
| 352 | A | A | 0.3370 | |
| 353 | M | A | 0.6839 | |
| 354 | D | A | -0.3376 | |
| 355 | Y | A | -0.0893 | |
| 356 | C | A | -0.1828 | |
| 357 | E | A | -1.5984 | |
| 358 | A | A | 0.0000 | |
| 359 | I | A | -1.2030 | |
| 360 | N | A | -2.3054 | |
| 361 | H | A | -1.9197 | |
| 362 | L | A | 0.0000 | |
| 363 | R | A | -2.3540 | |
| 364 | T | A | -1.1070 | |
| 365 | T | A | -0.6072 | |
| 366 | A | A | 0.0000 | |
| 367 | A | A | -0.0813 | |
| 368 | L | A | 0.4879 | |
| 369 | S | A | 0.0000 | |
| 370 | M | A | -0.2758 | |
| 371 | A | A | -0.9693 | |
| 372 | R | A | -2.2698 | |
| 373 | W | A | 0.0000 | |
| 374 | T | A | -1.8774 | |
| 375 | E | A | -3.0615 | |
| 376 | D | A | -3.1434 | |
| 377 | F | A | -1.9179 | |
| 378 | D | A | -1.6246 | |
| 379 | V | A | 0.0000 | |
| 380 | L | A | 0.0000 | |
| 381 | L | A | 0.0000 | |
| 382 | T | A | 0.0000 | |
| 383 | P | A | 0.0000 | |
| 384 | T | A | 0.0000 | |
| 385 | L | A | 0.0000 | |
| 386 | T | A | 0.0000 | |
| 387 | D | A | -0.7087 | |
| 388 | L | A | 0.0178 | |
| 389 | P | A | 0.0000 | |
| 390 | P | A | -0.3199 | |
| 391 | L | A | -0.4702 | |
| 392 | T | A | -0.8661 | |
| 393 | G | A | -1.1781 | |
| 394 | Q | A | -1.2561 | |
| 395 | M | A | -0.8061 | |
| 396 | P | A | -0.9192 | |
| 397 | S | A | -1.1172 | |
| 398 | Y | A | -1.4699 | |
| 399 | D | A | -2.5106 | |
| 400 | G | A | -2.3310 | |
| 401 | D | A | -2.8325 | |
| 402 | L | A | 0.0000 | |
| 403 | D | A | -2.0027 | |
| 404 | A | A | -1.4409 | |
| 405 | C | A | 0.0000 | |
| 406 | Y | A | 0.0000 | |
| 407 | L | A | -0.5337 | |
| 408 | H | A | -1.1357 | |
| 409 | M | A | 0.0000 | |
| 410 | L | A | 0.0000 | |
| 411 | G | A | -1.2190 | |
| 412 | H | A | -0.5698 | |
| 413 | N | A | 0.0000 | |
| 414 | A | A | 0.0000 | |
| 415 | F | A | 0.0000 | |
| 416 | T | A | 0.0000 | |
| 417 | Y | A | 0.0000 | |
| 418 | P | A | 0.0000 | |
| 419 | F | A | 0.0000 | |
| 420 | N | A | 0.0000 | |
| 421 | V | A | 0.0000 | |
| 422 | T | A | 0.0000 | |
| 423 | G | A | 0.0000 | |
| 424 | Q | A | 0.0000 | |
| 425 | P | A | 0.0000 | |
| 426 | A | A | 0.0000 | |
| 427 | L | A | 0.0000 | |
| 428 | S | A | 0.0000 | |
| 429 | I | A | 0.0000 | |
| 430 | P | A | 0.0000 | |
| 431 | C | A | -0.0056 | |
| 432 | G | A | -0.1811 | |
| 433 | W | A | -0.1172 | |
| 434 | S | A | 0.0000 | |
| 435 | T | A | -0.2099 | |
| 436 | S | A | -0.2040 | |
| 437 | G | A | -0.2525 | |
| 438 | L | A | 0.0000 | |
| 439 | P | A | 0.0000 | |
| 440 | I | A | 0.0000 | |
| 441 | G | A | 0.0000 | |
| 442 | L | A | 0.0000 | |
| 443 | Q | A | 0.0000 | |
| 444 | I | A | 0.0000 | |
| 445 | I | A | 0.0000 | |
| 446 | G | A | 0.0000 | |
| 447 | G | A | -0.4434 | |
| 448 | M | A | 0.1607 | |
| 449 | G | A | -0.3970 | |
| 450 | Q | A | -0.8753 | |
| 451 | E | A | 0.0000 | |
| 452 | A | A | -1.1321 | |
| 453 | R | A | -1.3438 | |
| 454 | V | A | 0.0000 | |
| 455 | L | A | 0.0000 | |
| 456 | A | A | 0.0000 | |
| 457 | L | A | 0.0000 | |
| 458 | A | A | 0.0000 | |
| 459 | A | A | 0.0000 | |
| 460 | A | A | -1.5702 | |
| 461 | Y | A | 0.0000 | |
| 462 | E | A | -1.3492 | |
| 463 | E | A | -2.0764 | |
| 464 | A | A | -1.0735 | |
| 465 | H | A | -1.0746 | |
| 466 | P | A | -1.1772 | |
| 467 | W | A | 0.0000 | |
| 468 | A | A | -0.5764 | |
| 469 | A | A | -0.7257 | |
| 470 | R | A | -1.5350 | |
| 471 | K | A | -0.8531 | |
| 472 | P | A | 0.0000 | |
| 473 | P | A | -0.1653 | |
| 474 | L | A | 0.2200 |
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 | -0.1891 | 2.7066 | View | CSV | PDB |
| 4.5 | -0.2414 | 2.6957 | View | CSV | PDB |
| 5.0 | -0.3067 | 2.6898 | View | CSV | PDB |
| 5.5 | -0.3761 | 2.6898 | View | CSV | PDB |
| 6.0 | -0.4411 | 2.6898 | View | CSV | PDB |
| 6.5 | -0.4945 | 2.6898 | View | CSV | PDB |
| 7.0 | -0.5327 | 2.6898 | View | CSV | PDB |
| 7.5 | -0.5583 | 2.6898 | View | CSV | PDB |
| 8.0 | -0.5753 | 2.6898 | View | CSV | PDB |
| 8.5 | -0.5856 | 2.6898 | View | CSV | PDB |
| 9.0 | -0.5897 | 2.6898 | 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