| Chain sequence(s) |
A: MSEYIRVTEDENDEPIEIPSEDDGTVLLSTVTAQFPGACGLRYRNPVSQCMRGVRLVEGILHAPDAGWGNLVYVVNYPKDNKRKMDETDASSAVKVKRAVQKTSDLIVLGLPWKTTEQDLKEYFSTFGEVLMVQVKKDLKTGHSKGFGFVRFTEYETQVKVMSQRHMIDGRWCDCKLPNSKQSQDEPLRSRKVFVGRCTEDMTEDELREFFSQYGDVMDVFIPKPFRAFAFVTFADDQIAQSLCGEDLIIKGISVHISNAEPKHNSNRQLERSGRFGGNPGGFGNQGGFGNSRGGGAGLGNNQGSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSGPSGNNQNQGNMQREPNQAFGSGNNSYSGSNSGAAIGWGSASNAGSGSGFNGGFGSSMDSKSSGWGM
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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:01)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fa784c29b063a9/tmp/folded.pdb (00:07:01)
[INFO] Main: Simulation completed successfully. (00:09:50)
|
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 | -0.1641 | |
| 2 | S | A | -1.3791 | |
| 3 | E | A | -1.8182 | |
| 4 | Y | A | -0.6343 | |
| 5 | I | A | 0.0000 | |
| 6 | R | A | -1.5470 | |
| 7 | V | A | 0.0000 | |
| 8 | T | A | 0.0000 | |
| 9 | E | A | -3.5297 | |
| 10 | D | A | -4.5259 | |
| 11 | E | A | -4.1726 | |
| 12 | N | A | -4.1674 | |
| 13 | D | A | -4.5735 | |
| 14 | E | A | -3.8453 | |
| 15 | P | A | -2.5408 | |
| 16 | I | A | -1.2194 | |
| 17 | E | A | -1.5972 | |
| 18 | I | A | 0.0000 | |
| 19 | P | A | -1.0142 | |
| 20 | S | A | 0.0000 | |
| 21 | E | A | -3.0396 | |
| 22 | D | A | -3.5530 | |
| 23 | D | A | -3.1772 | |
| 24 | G | A | -2.3410 | |
| 25 | T | A | 0.0000 | |
| 26 | V | A | 0.0000 | |
| 27 | L | A | 0.1583 | |
| 28 | L | A | 0.4483 | |
| 29 | S | A | -0.0699 | |
| 30 | T | A | -0.1378 | |
| 31 | V | A | 0.0000 | |
| 32 | T | A | -0.4616 | |
| 33 | A | A | -0.6177 | |
| 34 | Q | A | -1.2337 | |
| 35 | F | A | 0.0000 | |
| 36 | P | A | -0.6185 | |
| 37 | G | A | -0.4974 | |
| 38 | A | A | 0.0000 | |
| 39 | C | A | 0.2407 | |
| 40 | G | A | 0.0000 | |
| 41 | L | A | 0.0000 | |
| 42 | R | A | -1.6073 | |
| 43 | Y | A | 0.0000 | |
| 44 | R | A | -1.6969 | |
| 45 | N | A | -0.9438 | |
| 46 | P | A | -0.1198 | |
| 47 | V | A | 1.0302 | |
| 48 | S | A | -0.2217 | |
| 49 | Q | A | -1.1799 | |
| 50 | C | A | -0.7226 | |
| 51 | M | A | -1.2129 | |
| 52 | R | A | -2.2810 | |
| 53 | G | A | -1.8177 | |
| 54 | V | A | -1.1926 | |
| 55 | R | A | -1.5847 | |
| 56 | L | A | 0.0857 | |
| 57 | V | A | 0.2219 | |
| 58 | E | A | -1.0029 | |
| 59 | G | A | -0.3176 | |
| 60 | I | A | 0.0139 | |
| 61 | L | A | 0.0000 | |
| 62 | H | A | -0.9215 | |
| 63 | A | A | -1.1493 | |
| 64 | P | A | -1.5976 | |
| 65 | D | A | -1.8831 | |
| 66 | A | A | -0.9945 | |
| 67 | G | A | -1.2510 | |
| 68 | W | A | 0.0000 | |
| 69 | G | A | -1.1761 | |
| 70 | N | A | -1.2909 | |
| 71 | L | A | -0.7221 | |
| 72 | V | A | -0.5198 | |
| 73 | Y | A | 0.0000 | |
| 74 | V | A | 0.0000 | |
| 75 | V | A | 0.0000 | |
| 76 | N | A | -0.8320 | |
| 77 | Y | A | -0.4235 | |
| 78 | P | A | -1.4470 | |
| 79 | K | A | -3.1128 | |
| 80 | D | A | -3.9134 | |
| 81 | N | A | -4.3287 | |
| 82 | K | A | -4.2938 | |
| 83 | R | A | -3.9859 | |
| 84 | K | A | -3.1847 | |
| 85 | M | A | -1.6014 | |
| 86 | D | A | -2.4382 | |
| 87 | E | A | -2.8165 | |
| 88 | T | A | -2.2310 | |
| 89 | D | A | -2.2463 | |
| 90 | A | A | -1.1956 | |
| 91 | S | A | -0.7536 | |
| 92 | S | A | -0.3042 | |
| 93 | A | A | 0.5765 | |
| 94 | V | A | 1.0753 | |
| 95 | K | A | -0.6181 | |
| 96 | V | A | 0.2236 | |
| 97 | K | A | -1.5568 | |
| 98 | R | A | -1.8455 | |
| 99 | A | A | -0.6705 | |
| 100 | V | A | 0.2601 | |
| 101 | Q | A | -1.2354 | |
| 102 | K | A | -1.5906 | |
| 103 | T | A | -1.0870 | |
| 104 | S | A | 0.0000 | |
| 105 | D | A | -0.8111 | |
| 106 | L | A | 0.0000 | |
| 107 | I | A | -0.0352 | |
| 108 | V | A | 0.0000 | |
| 109 | L | A | 0.4102 | |
| 110 | G | A | 0.2059 | |
| 111 | L | A | 0.0000 | |
| 112 | P | A | 0.0000 | |
| 113 | W | A | -0.5225 | |
| 114 | K | A | -1.6111 | |
| 115 | T | A | 0.0000 | |
| 116 | T | A | -1.7340 | |
| 117 | E | A | -2.4180 | |
| 118 | Q | A | -2.9411 | |
| 119 | D | A | -3.0813 | |
| 120 | L | A | 0.0000 | |
| 121 | K | A | -2.6222 | |
| 122 | E | A | -2.8390 | |
| 123 | Y | A | -1.4221 | |
| 124 | F | A | 0.0000 | |
| 125 | S | A | -1.2678 | |
| 126 | T | A | -0.6735 | |
| 127 | F | A | -0.7643 | |
| 128 | G | A | -1.1072 | |
| 129 | E | A | -1.6605 | |
| 130 | V | A | -0.4968 | |
| 131 | L | A | 0.9289 | |
| 132 | M | A | 0.3872 | |
| 133 | V | A | -0.5700 | |
| 134 | Q | A | -1.3417 | |
| 135 | V | A | 0.0000 | |
| 136 | K | A | -2.0938 | |
| 137 | K | A | -2.7817 | |
| 138 | D | A | -1.8353 | |
| 139 | L | A | -0.3409 | |
| 140 | K | A | -1.5120 | |
| 141 | T | A | -1.2549 | |
| 142 | G | A | -1.6671 | |
| 143 | H | A | -2.2637 | |
| 144 | S | A | 0.0000 | |
| 145 | K | A | -2.0828 | |
| 146 | G | A | -0.8676 | |
| 147 | F | A | -0.0240 | |
| 148 | G | A | 0.0000 | |
| 149 | F | A | -0.0851 | |
| 150 | V | A | 0.0000 | |
| 151 | R | A | -0.5428 | |
| 152 | F | A | 0.0000 | |
| 153 | T | A | -0.8814 | |
| 154 | E | A | -1.5271 | |
| 155 | Y | A | -1.4031 | |
| 156 | E | A | -2.0814 | |
| 157 | T | A | 0.0000 | |
| 158 | Q | A | 0.0000 | |
| 159 | V | A | -0.3862 | |
| 160 | K | A | -1.2001 | |
| 161 | V | A | 0.0000 | |
| 162 | M | A | -0.7641 | |
| 163 | S | A | -1.0344 | |
| 164 | Q | A | -1.5241 | |
| 165 | R | A | -1.7660 | |
| 166 | H | A | 0.0000 | |
| 167 | M | A | -0.1962 | |
| 168 | I | A | 0.0000 | |
| 169 | D | A | -1.8415 | |
| 170 | G | A | -1.2015 | |
| 171 | R | A | -0.9934 | |
| 172 | W | A | 0.0964 | |
| 173 | C | A | 0.0000 | |
| 174 | D | A | -0.7557 | |
| 175 | C | A | 0.0000 | |
| 176 | K | A | -0.9645 | |
| 177 | L | A | -0.6319 | |
| 178 | P | A | -1.3042 | |
| 179 | N | A | -2.4093 | |
| 180 | S | A | -2.0709 | |
| 181 | K | A | -2.9171 | |
| 182 | Q | A | -3.1131 | |
| 183 | S | A | -2.9362 | |
| 184 | Q | A | -3.1760 | |
| 185 | D | A | -3.3102 | |
| 186 | E | A | -3.2306 | |
| 187 | P | A | -1.5590 | |
| 188 | L | A | -1.1153 | |
| 189 | R | A | -2.7837 | |
| 190 | S | A | -2.4286 | |
| 191 | R | A | -2.5397 | |
| 192 | K | A | -2.1197 | |
| 193 | V | A | 0.0000 | |
| 194 | F | A | -0.1273 | |
| 195 | V | A | 0.0000 | |
| 196 | G | A | 0.0000 | |
| 197 | R | A | -2.4093 | |
| 198 | C | A | 0.0000 | |
| 199 | T | A | -2.0013 | |
| 200 | E | A | -3.0133 | |
| 201 | D | A | -2.9147 | |
| 202 | M | A | 0.0000 | |
| 203 | T | A | -2.4143 | |
| 204 | E | A | -2.7040 | |
| 205 | D | A | -3.6012 | |
| 206 | E | A | -3.1490 | |
| 207 | L | A | 0.0000 | |
| 208 | R | A | -3.5126 | |
| 209 | E | A | -3.5414 | |
| 210 | F | A | -1.6889 | |
| 211 | F | A | 0.0000 | |
| 212 | S | A | -1.9782 | |
| 213 | Q | A | -1.7754 | |
| 214 | Y | A | -0.5818 | |
| 215 | G | A | -1.3080 | |
| 216 | D | A | -2.2842 | |
| 217 | V | A | -1.4227 | |
| 218 | M | A | -0.4056 | |
| 219 | D | A | -0.7699 | |
| 220 | V | A | -0.4858 | |
| 221 | F | A | 0.7849 | |
| 222 | I | A | -0.1554 | |
| 223 | P | A | -0.6472 | |
| 224 | K | A | -1.8633 | |
| 225 | P | A | -1.6822 | |
| 226 | F | A | -1.5568 | |
| 227 | R | A | -2.4039 | |
| 228 | A | A | -1.5966 | |
| 229 | F | A | -0.5937 | |
| 230 | A | A | 0.0000 | |
| 231 | F | A | 0.0000 | |
| 232 | V | A | 0.0000 | |
| 233 | T | A | -0.9017 | |
| 234 | F | A | 0.0000 | |
| 235 | A | A | -1.4423 | |
| 236 | D | A | -2.6316 | |
| 237 | D | A | -2.8570 | |
| 238 | Q | A | -2.6259 | |
| 239 | I | A | -1.5255 | |
| 240 | A | A | 0.0000 | |
| 241 | Q | A | -2.9289 | |
| 242 | S | A | -1.2836 | |
| 243 | L | A | 0.0000 | |
| 244 | C | A | -1.6951 | |
| 245 | G | A | -2.0444 | |
| 246 | E | A | -2.6087 | |
| 247 | D | A | -2.4860 | |
| 248 | L | A | 0.0000 | |
| 249 | I | A | 0.9774 | |
| 250 | I | A | 0.0000 | |
| 251 | K | A | -1.4793 | |
| 252 | G | A | -0.4211 | |
| 253 | I | A | -0.1379 | |
| 254 | S | A | -0.5883 | |
| 255 | V | A | 0.0000 | |
| 256 | H | A | -1.5965 | |
| 257 | I | A | 0.0000 | |
| 258 | S | A | -1.6257 | |
| 259 | N | A | -2.2835 | |
| 260 | A | A | 0.0000 | |
| 261 | E | A | -2.6812 | |
| 262 | P | A | -2.2988 | |
| 263 | K | A | -3.1353 | |
| 264 | H | A | -3.2602 | |
| 265 | N | A | -3.3424 | |
| 266 | S | A | -2.7361 | |
| 267 | N | A | -3.0294 | |
| 268 | R | A | -3.7142 | |
| 269 | Q | A | -2.8945 | |
| 270 | L | A | -1.2610 | |
| 271 | E | A | -2.9825 | |
| 272 | R | A | -3.3326 | |
| 273 | S | A | -1.9213 | |
| 274 | G | A | -1.5594 | |
| 275 | R | A | -1.6367 | |
| 276 | F | A | 0.3427 | |
| 277 | G | A | -0.4176 | |
| 278 | G | A | -1.0937 | |
| 279 | N | A | -1.6751 | |
| 280 | P | A | -1.3963 | |
| 281 | G | A | -0.8124 | |
| 282 | G | A | -0.1442 | |
| 283 | F | A | 1.0450 | |
| 284 | G | A | -0.3570 | |
| 285 | N | A | -1.7654 | |
| 286 | Q | A | -2.2670 | |
| 287 | G | A | -1.1474 | |
| 288 | G | A | -0.2276 | |
| 289 | F | A | 1.1051 | |
| 290 | G | A | -0.4007 | |
| 291 | N | A | -1.6489 | |
| 292 | S | A | -2.0389 | |
| 293 | R | A | -2.5546 | |
| 294 | G | A | -1.7658 | |
| 295 | G | A | -1.3575 | |
| 296 | G | A | -0.7048 | |
| 297 | A | A | -0.2021 | |
| 298 | G | A | 0.1625 | |
| 299 | L | A | 0.7660 | |
| 300 | G | A | -0.7230 | |
| 301 | N | A | -2.1335 | |
| 302 | N | A | -2.7507 | |
| 303 | Q | A | -2.3766 | |
| 304 | G | A | -1.7059 | |
| 305 | S | A | -1.2161 | |
| 306 | N | A | -1.1099 | |
| 307 | M | A | -0.0084 | |
| 308 | G | A | -0.5068 | |
| 309 | G | A | -0.4591 | |
| 310 | G | A | -0.4080 | |
| 311 | M | A | 0.3875 | |
| 312 | N | A | 0.0036 | |
| 313 | F | A | 1.5943 | |
| 314 | G | A | 0.7220 | |
| 315 | A | A | 1.4178 | |
| 316 | F | A | 2.4632 | |
| 317 | S | A | 1.3277 | |
| 318 | I | A | 1.9715 | |
| 319 | N | A | -0.0128 | |
| 320 | P | A | 0.2569 | |
| 321 | A | A | 0.6499 | |
| 322 | M | A | 1.3692 | |
| 323 | M | A | 1.3042 | |
| 324 | A | A | 0.5205 | |
| 325 | A | A | 0.6029 | |
| 326 | A | A | 0.3547 | |
| 327 | Q | A | -0.4946 | |
| 328 | A | A | -0.2038 | |
| 329 | A | A | 0.0450 | |
| 330 | L | A | 0.7055 | |
| 331 | Q | A | -0.6115 | |
| 332 | S | A | -0.1598 | |
| 333 | S | A | 0.3122 | |
| 334 | W | A | 1.0929 | |
| 335 | G | A | 0.6465 | |
| 336 | M | A | 1.5703 | |
| 337 | M | A | 1.7331 | |
| 338 | G | A | 1.1694 | |
| 339 | M | A | 2.0698 | |
| 340 | L | A | 2.1046 | |
| 341 | A | A | 0.4796 | |
| 342 | S | A | -0.8166 | |
| 343 | Q | A | -2.2573 | |
| 344 | Q | A | -2.8164 | |
| 345 | N | A | -2.8780 | |
| 346 | Q | A | -2.3034 | |
| 347 | S | A | -1.4834 | |
| 348 | G | A | -1.1788 | |
| 349 | P | A | -0.8682 | |
| 350 | S | A | -0.9825 | |
| 351 | G | A | -1.5213 | |
| 352 | N | A | -2.4347 | |
| 353 | N | A | -2.8639 | |
| 354 | Q | A | -3.0106 | |
| 355 | N | A | -2.8679 | |
| 356 | Q | A | -2.5910 | |
| 357 | G | A | -1.8451 | |
| 358 | N | A | -1.5447 | |
| 359 | M | A | -0.6210 | |
| 360 | Q | A | -2.3607 | |
| 361 | R | A | -3.2079 | |
| 362 | E | A | -3.3597 | |
| 363 | P | A | -2.4822 | |
| 364 | N | A | -2.3726 | |
| 365 | Q | A | -1.4274 | |
| 366 | A | A | 0.0138 | |
| 367 | F | A | 1.4310 | |
| 368 | G | A | 0.2543 | |
| 369 | S | A | -0.5338 | |
| 370 | G | A | -1.6020 | |
| 371 | N | A | -2.2088 | |
| 372 | N | A | -1.8091 | |
| 373 | S | A | -0.5902 | |
| 374 | Y | A | 0.7445 | |
| 375 | S | A | 0.1863 | |
| 376 | G | A | -0.7115 | |
| 377 | S | A | -1.1861 | |
| 378 | N | A | -1.7048 | |
| 379 | S | A | -1.1802 | |
| 380 | G | A | -0.8444 | |
| 381 | A | A | 0.2750 | |
| 382 | A | A | 0.9038 | |
| 383 | I | A | 2.0366 | |
| 384 | G | A | 1.1016 | |
| 385 | W | A | 1.0622 | |
| 386 | G | A | 0.0171 | |
| 387 | S | A | -0.1958 | |
| 388 | A | A | -0.5143 | |
| 389 | S | A | -0.9170 | |
| 390 | N | A | -1.4379 | |
| 391 | A | A | -0.8647 | |
| 392 | G | A | -0.8864 | |
| 393 | S | A | -0.7185 | |
| 394 | G | A | -0.8780 | |
| 395 | S | A | -0.3659 | |
| 396 | G | A | 0.0433 | |
| 397 | F | A | 0.9689 | |
| 398 | N | A | -0.7401 | |
| 399 | G | A | -0.5191 | |
| 400 | G | A | 0.0664 | |
| 401 | F | A | 1.3192 | |
| 402 | G | A | 0.1878 | |
| 403 | S | A | 0.0239 | |
| 404 | S | A | -0.2446 | |
| 405 | M | A | -0.0959 | |
| 406 | D | A | -1.7269 | |
| 407 | S | A | -1.7349 | |
| 408 | K | A | -2.3173 | |
| 409 | S | A | -1.3556 | |
| 410 | S | A | -0.7448 | |
| 411 | G | A | 0.0252 | |
| 412 | W | A | 0.8477 | |
| 413 | G | A | 0.5557 | |
| 414 | M | A | 1.0402 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.6541 | 5.2756 | View | CSV | PDB |
| 4.5 | -0.7348 | 5.2756 | View | CSV | PDB |
| 5.0 | -0.8327 | 5.2756 | View | CSV | PDB |
| 5.5 | -0.9305 | 5.2756 | View | CSV | PDB |
| 6.0 | -1.0123 | 5.2756 | View | CSV | PDB |
| 6.5 | -1.0667 | 5.2756 | View | CSV | PDB |
| 7.0 | -1.0919 | 5.2756 | View | CSV | PDB |
| 7.5 | -1.0957 | 5.2756 | View | CSV | PDB |
| 8.0 | -1.0869 | 5.2756 | View | CSV | PDB |
| 8.5 | -1.0682 | 5.2756 | View | CSV | PDB |
| 9.0 | -1.0382 | 5.2756 | 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