| Chain sequence(s) |
A: MHHHHHHFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTGGGGSEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNGGGGSDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSI
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 partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:52)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/121b910514489bf/tmp/folded.pdb (00:07:52)
[INFO] Main: Simulation completed successfully. (00:15:33)
|
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 | 0.1742 | |
| 2 | H | A | -1.3675 | |
| 3 | H | A | -2.1028 | |
| 4 | H | A | -2.5408 | |
| 5 | H | A | -2.6372 | |
| 6 | H | A | -2.5854 | |
| 7 | H | A | -2.3135 | |
| 8 | F | A | -1.8222 | |
| 9 | D | A | -2.7351 | |
| 10 | A | A | -2.1444 | |
| 11 | S | A | -2.1866 | |
| 12 | N | A | -2.4584 | |
| 13 | F | A | 0.0000 | |
| 14 | K | A | -2.1359 | |
| 15 | D | A | -1.0436 | |
| 16 | F | A | -0.3152 | |
| 17 | S | A | -0.5807 | |
| 18 | S | A | -1.2093 | |
| 19 | I | A | 0.0000 | |
| 20 | A | A | -0.2882 | |
| 21 | S | A | -0.6054 | |
| 22 | A | A | -0.8780 | |
| 23 | S | A | -0.4887 | |
| 24 | S | A | 0.0000 | |
| 25 | S | A | -0.1570 | |
| 26 | W | A | 0.0000 | |
| 27 | Q | A | -1.3000 | |
| 28 | N | A | 0.0000 | |
| 29 | Q | A | -1.8469 | |
| 30 | S | A | -1.3633 | |
| 31 | G | A | -1.2851 | |
| 32 | S | A | 0.0000 | |
| 33 | T | A | -0.8241 | |
| 34 | M | A | 0.0000 | |
| 35 | I | A | 0.0571 | |
| 36 | I | A | 0.0000 | |
| 37 | Q | A | -1.1131 | |
| 38 | V | A | 0.0000 | |
| 39 | D | A | -0.3600 | |
| 40 | S | A | 0.4768 | |
| 41 | F | A | 1.2509 | |
| 42 | G | A | 0.0000 | |
| 43 | N | A | -0.8231 | |
| 44 | V | A | 0.0000 | |
| 45 | S | A | -0.9618 | |
| 46 | G | A | -0.6854 | |
| 47 | Q | A | -0.7002 | |
| 48 | Y | A | 0.0000 | |
| 49 | V | A | -0.9238 | |
| 50 | N | A | 0.0000 | |
| 51 | R | A | -2.4455 | |
| 52 | A | A | -1.8260 | |
| 53 | Q | A | -1.9023 | |
| 54 | G | A | -1.3782 | |
| 55 | T | A | -1.1182 | |
| 56 | G | A | -1.4619 | |
| 57 | C | A | 0.0000 | |
| 58 | Q | A | -2.1005 | |
| 59 | N | A | -1.9522 | |
| 60 | S | A | -1.3490 | |
| 61 | P | A | -0.9247 | |
| 62 | Y | A | 0.0000 | |
| 63 | P | A | -0.8647 | |
| 64 | L | A | 0.0000 | |
| 65 | T | A | -0.8969 | |
| 66 | G | A | -1.1673 | |
| 67 | R | A | -1.8104 | |
| 68 | V | A | 0.0000 | |
| 69 | N | A | -0.8820 | |
| 70 | G | A | -0.4074 | |
| 71 | T | A | 0.2079 | |
| 72 | F | A | 1.3112 | |
| 73 | I | A | 0.0000 | |
| 74 | A | A | -0.3744 | |
| 75 | F | A | 0.0000 | |
| 76 | S | A | -0.6721 | |
| 77 | V | A | 0.0000 | |
| 78 | G | A | -1.1091 | |
| 79 | W | A | 0.0000 | |
| 80 | N | A | -2.6283 | |
| 81 | N | A | -1.7635 | |
| 82 | S | A | -1.1900 | |
| 83 | T | A | -1.4451 | |
| 84 | E | A | -2.3730 | |
| 85 | N | A | -2.7674 | |
| 86 | C | A | -1.8562 | |
| 87 | N | A | -2.2377 | |
| 88 | S | A | -1.0365 | |
| 89 | A | A | -0.5324 | |
| 90 | T | A | 0.0000 | |
| 91 | G | A | -0.7284 | |
| 92 | W | A | 0.0000 | |
| 93 | T | A | -0.0936 | |
| 94 | G | A | 0.0000 | |
| 95 | Y | A | 1.2162 | |
| 96 | A | A | 0.0000 | |
| 97 | Q | A | -0.5481 | |
| 98 | V | A | -1.2481 | |
| 99 | N | A | -1.8226 | |
| 100 | G | A | -1.6799 | |
| 101 | N | A | -2.2729 | |
| 102 | N | A | -1.8801 | |
| 103 | T | A | 0.0000 | |
| 104 | E | A | -0.8764 | |
| 105 | I | A | 0.0000 | |
| 106 | V | A | 0.2217 | |
| 107 | T | A | 0.0000 | |
| 108 | S | A | -0.9399 | |
| 109 | W | A | -1.1726 | |
| 110 | N | A | -1.4746 | |
| 111 | L | A | -0.5210 | |
| 112 | A | A | -0.2051 | |
| 113 | Y | A | -0.5639 | |
| 114 | E | A | -1.8285 | |
| 115 | G | A | -1.1143 | |
| 116 | G | A | -1.0424 | |
| 117 | S | A | -0.8780 | |
| 118 | G | A | -1.0036 | |
| 119 | P | A | -0.7901 | |
| 120 | A | A | -0.1303 | |
| 121 | I | A | 0.7153 | |
| 122 | E | A | -0.9162 | |
| 123 | Q | A | -1.9244 | |
| 124 | G | A | -1.7470 | |
| 125 | Q | A | -1.7394 | |
| 126 | D | A | 0.0000 | |
| 127 | T | A | -0.8271 | |
| 128 | F | A | 0.0000 | |
| 129 | Q | A | -1.3732 | |
| 130 | Y | A | 0.0000 | |
| 131 | V | A | 0.2195 | |
| 132 | P | A | -0.5461 | |
| 133 | T | A | -0.7704 | |
| 134 | T | A | -1.4486 | |
| 135 | E | A | -2.9474 | |
| 136 | N | A | -2.7118 | |
| 137 | K | A | -2.7169 | |
| 138 | S | A | -0.9973 | |
| 139 | L | A | 0.9335 | |
| 140 | L | A | 0.5397 | |
| 141 | K | A | -1.9068 | |
| 142 | D | A | -2.4749 | |
| 143 | T | A | -1.7522 | |
| 144 | G | A | -1.5978 | |
| 145 | G | A | -1.3092 | |
| 146 | G | A | -1.3313 | |
| 147 | G | A | -1.3999 | |
| 148 | S | A | -1.8613 | |
| 149 | E | A | -2.4621 | |
| 150 | P | A | -1.6330 | |
| 151 | R | A | -2.0920 | |
| 152 | I | A | -0.4583 | |
| 153 | Q | A | -1.8029 | |
| 154 | K | A | -2.2057 | |
| 155 | E | A | -1.8236 | |
| 156 | Y | A | 0.0570 | |
| 157 | Y | A | 0.5015 | |
| 158 | Y | A | 0.6185 | |
| 159 | N | A | -0.3369 | |
| 160 | L | A | -0.1698 | |
| 161 | H | A | -1.6618 | |
| 162 | E | A | -2.9341 | |
| 163 | N | A | -2.9785 | |
| 164 | N | A | -2.8622 | |
| 165 | S | A | -2.4054 | |
| 166 | Q | A | -2.1813 | |
| 167 | A | A | -1.8030 | |
| 168 | N | A | -2.5265 | |
| 169 | H | A | -2.5251 | |
| 170 | N | A | -2.3979 | |
| 171 | K | A | -2.0370 | |
| 172 | F | A | -0.1281 | |
| 173 | H | A | -1.2944 | |
| 174 | E | A | -1.6348 | |
| 175 | M | A | -0.2452 | |
| 176 | P | A | -1.1227 | |
| 177 | E | A | -1.9108 | |
| 178 | Y | A | -0.9987 | |
| 179 | D | A | -2.6043 | |
| 180 | D | A | -2.7574 | |
| 181 | Q | A | -1.9606 | |
| 182 | L | A | -0.0860 | |
| 183 | P | A | -0.3691 | |
| 184 | D | A | -0.9276 | |
| 185 | F | A | 0.5871 | |
| 186 | P | A | -0.9259 | |
| 187 | H | A | -1.8180 | |
| 188 | K | A | -2.3973 | |
| 189 | Q | A | -2.3890 | |
| 190 | L | A | -1.3026 | |
| 191 | E | A | -3.2150 | |
| 192 | E | A | -3.7577 | |
| 193 | E | A | -3.7288 | |
| 194 | Q | A | -3.3053 | |
| 195 | N | A | -1.7804 | |
| 196 | P | A | -0.6577 | |
| 197 | F | A | 0.6787 | |
| 198 | H | A | -1.2778 | |
| 199 | K | A | -1.6369 | |
| 200 | L | A | 0.1612 | |
| 201 | S | A | -0.5946 | |
| 202 | E | A | -1.7877 | |
| 203 | V | A | 0.6219 | |
| 204 | L | A | 0.8901 | |
| 205 | N | A | -1.1155 | |
| 206 | S | A | -0.5054 | |
| 207 | G | A | 0.0843 | |
| 208 | S | A | 0.9497 | |
| 209 | V | A | 2.7605 | |
| 210 | V | A | 3.7213 | |
| 211 | P | A | 3.0127 | |
| 212 | L | A | 2.9579 | |
| 213 | W | A | 2.8380 | |
| 214 | L | A | 3.2335 | |
| 215 | V | A | 3.3481 | |
| 216 | N | A | 2.0077 | |
| 217 | P | A | 1.9714 | |
| 218 | I | A | 2.1988 | |
| 219 | Y | A | 2.0593 | |
| 220 | Y | A | 2.2198 | |
| 221 | V | A | 1.9970 | |
| 222 | L | A | 1.1212 | |
| 223 | E | A | -0.4928 | |
| 224 | L | A | 0.5558 | |
| 225 | F | A | 0.6554 | |
| 226 | P | A | 0.0968 | |
| 227 | R | A | -0.9411 | |
| 228 | A | A | 0.4926 | |
| 229 | I | A | 1.2838 | |
| 230 | S | A | 1.1613 | |
| 231 | Y | A | 1.6473 | |
| 232 | Y | A | 2.1806 | |
| 233 | F | A | 1.9814 | |
| 234 | N | A | -0.0873 | |
| 235 | G | A | -0.1562 | |
| 236 | G | A | -0.6003 | |
| 237 | G | A | -1.2229 | |
| 238 | G | A | -1.4305 | |
| 239 | S | A | -1.8901 | |
| 240 | D | A | -2.7475 | |
| 241 | D | A | -3.7077 | |
| 242 | R | A | -3.4101 | |
| 243 | F | A | -2.2715 | |
| 244 | N | A | -3.0464 | |
| 245 | D | A | -2.8551 | |
| 246 | V | A | -1.5062 | |
| 247 | N | A | -2.0618 | |
| 248 | T | A | -1.8263 | |
| 249 | I | A | -1.4193 | |
| 250 | N | A | -2.8429 | |
| 251 | K | A | -3.0105 | |
| 252 | K | A | -2.6011 | |
| 253 | Q | A | -2.1719 | |
| 254 | F | A | -1.3161 | |
| 255 | T | A | -1.9480 | |
| 256 | E | A | -2.8414 | |
| 257 | E | A | -2.8018 | |
| 258 | E | A | -2.3481 | |
| 259 | F | A | -1.3861 | |
| 260 | S | A | -1.8879 | |
| 261 | R | A | -2.5489 | |
| 262 | L | A | -0.9523 | |
| 263 | I | A | -0.3722 | |
| 264 | N | A | -1.7758 | |
| 265 | S | A | -1.2698 | |
| 266 | M | A | -0.4317 | |
| 267 | L | A | -0.6403 | |
| 268 | K | A | -2.5027 | |
| 269 | E | A | -3.1023 | |
| 270 | Y | A | -1.3892 | |
| 271 | I | A | -1.9692 | |
| 272 | E | A | -4.3905 | |
| 273 | D | A | -4.9696 | |
| 274 | N | A | -4.8436 | |
| 275 | K | A | -5.3835 | |
| 276 | K | A | -5.4262 | |
| 277 | D | A | -5.3263 | |
| 278 | K | A | -4.7370 | |
| 279 | H | A | -3.1387 | |
| 280 | P | A | -1.9683 | |
| 281 | T | A | -1.7347 | |
| 282 | Q | A | -2.2842 | |
| 283 | K | A | -2.4274 | |
| 284 | T | A | -1.4820 | |
| 285 | T | A | -1.2554 | |
| 286 | P | A | -1.4115 | |
| 287 | K | A | -1.9976 | |
| 288 | P | A | -1.2306 | |
| 289 | T | A | -0.9243 | |
| 290 | T | A | -0.9782 | |
| 291 | P | A | -1.2255 | |
| 292 | K | A | -2.0716 | |
| 293 | Q | A | -1.4312 | |
| 294 | I | A | -0.0520 | |
| 295 | N | A | -1.7294 | |
| 296 | D | A | -2.2419 | |
| 297 | G | A | -1.4779 | |
| 298 | T | A | -1.1476 | |
| 299 | S | A | -1.6285 | |
| 300 | D | A | -2.7558 | |
| 301 | K | A | -2.7122 | |
| 302 | T | A | -1.7771 | |
| 303 | S | A | -1.6552 | |
| 304 | D | A | -2.1685 | |
| 305 | T | A | -1.3099 | |
| 306 | H | A | -1.1946 | |
| 307 | T | A | -0.2148 | |
| 308 | I | A | 0.4673 | |
| 309 | K | A | -1.7651 | |
| 310 | R | A | -2.2770 | |
| 311 | T | A | -1.2894 | |
| 312 | T | A | -1.2153 | |
| 313 | P | A | -1.3858 | |
| 314 | K | A | -1.9781 | |
| 315 | P | A | -1.2171 | |
| 316 | T | A | -0.9039 | |
| 317 | T | A | -0.8117 | |
| 318 | P | A | -1.2421 | |
| 319 | K | A | -2.1034 | |
| 320 | Q | A | -1.6310 | |
| 321 | I | A | -0.0138 | |
| 322 | N | A | -1.7693 | |
| 323 | D | A | -2.3321 | |
| 324 | G | A | -1.9334 | |
| 325 | T | A | -1.1296 | |
| 326 | S | A | -1.5935 | |
| 327 | D | A | -2.8359 | |
| 328 | K | A | -2.9030 | |
| 329 | T | A | -1.9113 | |
| 330 | S | A | -1.8381 | |
| 331 | D | A | -2.3582 | |
| 332 | T | A | -1.4946 | |
| 333 | H | A | -0.9845 | |
| 334 | T | A | 0.0400 | |
| 335 | I | A | 0.4654 | |
| 336 | K | A | -1.6543 | |
| 337 | R | A | -2.2696 | |
| 338 | T | A | -1.6151 | |
| 339 | T | A | -1.0514 | |
| 340 | P | A | -1.4089 | |
| 341 | K | A | -1.9863 | |
| 342 | P | A | -1.2266 | |
| 343 | T | A | -0.9321 | |
| 344 | T | A | -0.8311 | |
| 345 | P | A | -1.1962 | |
| 346 | K | A | -2.0482 | |
| 347 | Q | A | -1.6549 | |
| 348 | I | A | -0.1938 | |
| 349 | N | A | -1.7712 | |
| 350 | D | A | -2.3103 | |
| 351 | G | A | -1.7214 | |
| 352 | T | A | -1.7337 | |
| 353 | S | A | -1.9603 | |
| 354 | D | A | -3.0562 | |
| 355 | K | A | -3.0212 | |
| 356 | P | A | -1.4098 | |
| 357 | K | A | -1.9374 | |
| 358 | S | A | 0.2196 | |
| 359 | I | A | 2.6048 | |
| 360 | A | A | 2.5340 | |
| 361 | D | A | 1.9023 | |
| 362 | I | A | 3.1620 | |
| 363 | F | A | 3.6240 | |
| 364 | L | A | 3.4152 | |
| 365 | I | A | 2.6875 | |
| 366 | N | A | -0.2290 | |
| 367 | K | A | -1.3057 | |
| 368 | P | A | -1.1196 | |
| 369 | K | A | -2.0402 | |
| 370 | V | A | 0.6030 | |
| 371 | P | A | 1.4044 | |
| 372 | L | A | 2.5363 | |
| 373 | W | A | 3.3030 | |
| 374 | I | A | 3.6338 | |
| 375 | V | A | 3.3422 | |
| 376 | N | A | 1.9425 | |
| 377 | P | A | 2.3260 | |
| 378 | L | A | 2.3709 | |
| 379 | Y | A | 2.5646 | |
| 380 | Y | A | 2.6624 | |
| 381 | M | A | 2.2891 | |
| 382 | V | A | 3.0983 | |
| 383 | E | A | 1.3082 | |
| 384 | K | A | 1.3059 | |
| 385 | F | A | 3.3118 | |
| 386 | V | A | 3.0203 | |
| 387 | Q | A | 1.6820 | |
| 388 | I | A | 3.0156 | |
| 389 | M | A | 2.5935 | |
| 390 | G | A | 1.7054 | |
| 391 | Y | A | 2.3170 | |
| 392 | L | A | 2.4373 | |
| 393 | L | A | 0.8941 | |
| 394 | E | A | -1.7729 | |
| 395 | D | A | -2.9727 | |
| 396 | D | A | -3.5513 | |
| 397 | D | A | -2.9514 | |
| 398 | T | A | -1.4136 | |
| 399 | L | A | 0.2146 | |
| 400 | E | A | -0.7776 | |
| 401 | L | A | 0.6307 | |
| 402 | N | A | -0.7333 | |
| 403 | L | A | 0.4292 | |
| 404 | P | A | 0.1954 | |
| 405 | K | A | -0.6102 | |
| 406 | Y | A | 1.2503 | |
| 407 | Y | A | 1.5220 | |
| 408 | Y | A | 0.8234 | |
| 409 | D | A | -1.1585 | |
| 410 | K | A | -1.5630 | |
| 411 | S | A | -0.4357 | |
| 412 | I | A | 1.2552 |
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 | -0.3341 | 6.9137 | View | CSV | PDB |
| 4.5 | -0.4285 | 6.895 | View | CSV | PDB |
| 5.0 | -0.5394 | 6.8884 | View | CSV | PDB |
| 5.5 | -0.6423 | 6.9072 | View | CSV | PDB |
| 6.0 | -0.7121 | 6.9568 | View | CSV | PDB |
| 6.5 | -0.736 | 7.0278 | View | CSV | PDB |
| 7.0 | -0.7218 | 7.1089 | View | CSV | PDB |
| 7.5 | -0.6862 | 7.1946 | View | CSV | PDB |
| 8.0 | -0.6389 | 7.2843 | View | CSV | PDB |
| 8.5 | -0.5807 | 7.3795 | View | CSV | PDB |
| 9.0 | -0.5099 | 7.4785 | 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