| Chain sequence(s) |
A: MAEKFESLMNIHGFDLGSRYMDLKPLGCGGNGLVFSAVDNDCDKRVAIKKIVLTDPQSVKHALREIKIIRRLDHDNIVKVFEILGPSGSQLTDDVGSLTELNSVYIVQEYMETDLANVLEQGPLLEEHARLFMYQLLRGLKYIHSANVLHRDLKPANLFINTEDLVLKIGDFGLARIMDPHYSHKGHLSEGLVTKWYRSPRLLLSPNNYTKAIDMWAAGCIFAEMLTGKTLFAGAHELEQMQLILESIPVVHEEDRQELLSVIPVYIRNDMTEPHKPLTQLLPGISREALDFLEQILTFSPMDRLTAEEALSHPYMSIYSFPMDEPISSHPFHIEDEVDDILLMDETHSHIYNWERYHDCQFSEHDWPVHNNFDIDEVQLDPRALSDVTDEEEVQVDPRKYLDGDREKYLEDPAFDTNYSTEPCWQYSDHHENKYCDLECSHTCNYKTRSSSYLDNLVWRESEVNHYYEPKLIIDLSNWKEQSKEKSDKKGKSKCERNGLVKAQIALEEASQQLAGKEREKNQGFDFDSFIAGTIQLSSQHEPTDVVDKLNDLNSSVSQLELKSLISKSVSQEKQEKGMANLAQLEALYQSSWDSQFVSGGEDCFFINQFCEVRKDEQVEKENTYTSYLDKFFSRKEDTEMLETEPVEDGKLGERGHEEGFLNNSGEFLFNKQLESIGIPQFHSPVGSPLKSIQATLTPSAMKSSPQIPHQTYSSILKHLN
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 5 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage |
A: MAEKFESLMNIHGFDLGSRYMDLKPLGCGGNGLVFSAVDNDCDKRVAIKKIVLTDPQSVKHALREIKIIRRLDHDNIVKVFEILGPSGSQLTDDVGSLTELNSVYIVQEYMETDLANVLEQGPLLEEHARLFMYQLLRGLKYIHSANVLHRDLKPANLFINTEDLVLKIGDFGLARIMDPHYSHKGHLSEGLVTKWYRSPRLLLSPNNYTKAIDMWAAGCIFAEMLTGKTLFAGAHELEQMQLILESIPVVHEEDRQELLSVIPVYIRNDMTEPHKPLTQLLPGISREALDFLEQILTFSPMDRLTAEEALSHPYMSIYSFPMDEPISSHPFHIEDEVDDILLMDETHSHI YNWERYHDCQFSEHDWPVHNNFDIDEVQLDPRALSDVTDEEEVQVDPRKYLDGDREKYLEDPAFDTNYSTEPCWQYSDHHENKYCDLECSHTCNYKTRSSSYLDNLVWRESEVNHYYEPKLIIDLSNWKEQSKEKSDKKGKSKCERNGLVKAQIALEEASQQLAG KEREKNQGFDFDSFIAGTIQLSSQHEPTDVVDKLNDLNSSVSQLELKSLISKSVSQEKQEKGMANLAQLEALYQSSWDSQFVSGGEDCFFINQFCEVRKDEQVEKENTYTSYLDKFFSRKEDTEMLETEPVEDGKLGERGHEEGFLNNSGEFLFNKQLESIGIPQFHSPVGSPLKSIQATLTPSAMKSSPQIPHQTYSSILKHLN (Red indicates removed residues) |
| 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: Running AlphaCutter (00:00:01)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:15)
[INFO] FoldX: Starting FoldX energy minimization (00:00:15)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:57)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/eeeabdeefeb8ac0/tmp/folded.pdb (00:08:57)
[INFO] Main: Simulation completed successfully. (00:11:57)
|
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 | 1.0638 | |
| 2 | A | A | -0.0432 | |
| 3 | E | A | -2.1135 | |
| 4 | K | A | -1.9716 | |
| 5 | F | A | -0.2952 | |
| 6 | E | A | -1.7851 | |
| 7 | S | A | -0.3903 | |
| 8 | L | A | 0.5214 | |
| 9 | M | A | 0.0065 | |
| 10 | N | A | -0.8788 | |
| 11 | I | A | 1.7425 | |
| 12 | H | A | -0.1037 | |
| 13 | G | A | -0.4396 | |
| 14 | F | A | -0.0058 | |
| 15 | D | A | -0.9616 | |
| 16 | L | A | 0.0000 | |
| 17 | G | A | -0.5410 | |
| 18 | S | A | -0.4129 | |
| 19 | R | A | -0.6919 | |
| 20 | Y | A | 0.0000 | |
| 21 | M | A | 0.7201 | |
| 22 | D | A | -0.6851 | |
| 23 | L | A | -0.0206 | |
| 24 | K | A | -1.3353 | |
| 25 | P | A | -0.2016 | |
| 26 | L | A | 0.8046 | |
| 27 | G | A | 0.1190 | |
| 28 | C | A | 0.6156 | |
| 29 | G | A | -0.4179 | |
| 30 | G | A | -0.6961 | |
| 31 | N | A | -0.9138 | |
| 32 | G | A | -0.2411 | |
| 33 | L | A | 0.0000 | |
| 34 | V | A | 0.4209 | |
| 35 | F | A | 0.0000 | |
| 36 | S | A | 0.0000 | |
| 37 | A | A | 0.0000 | |
| 38 | V | A | 0.1194 | |
| 39 | D | A | 0.0000 | |
| 40 | N | A | -1.2428 | |
| 41 | D | A | -1.8756 | |
| 42 | C | A | -0.1979 | |
| 43 | D | A | -2.0174 | |
| 44 | K | A | -2.1361 | |
| 45 | R | A | -0.9013 | |
| 46 | V | A | 0.0000 | |
| 47 | A | A | 0.0000 | |
| 48 | I | A | 0.0000 | |
| 49 | K | A | 0.0000 | |
| 50 | K | A | 0.0000 | |
| 51 | I | A | 0.0000 | |
| 52 | V | A | 1.0474 | |
| 53 | L | A | 0.0000 | |
| 54 | T | A | -0.1930 | |
| 55 | D | A | -0.7268 | |
| 56 | P | A | -0.5901 | |
| 57 | Q | A | -1.3168 | |
| 58 | S | A | -0.2698 | |
| 59 | V | A | 0.0543 | |
| 60 | K | A | -0.7761 | |
| 61 | H | A | -0.4486 | |
| 62 | A | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | R | A | 0.0000 | |
| 65 | E | A | 0.0000 | |
| 66 | I | A | 0.0000 | |
| 67 | K | A | -0.7425 | |
| 68 | I | A | 0.0000 | |
| 69 | I | A | 0.0000 | |
| 70 | R | A | -1.9395 | |
| 71 | R | A | -0.8633 | |
| 72 | L | A | 0.0000 | |
| 73 | D | A | -1.8088 | |
| 74 | H | A | -0.7517 | |
| 75 | D | A | -1.8087 | |
| 76 | N | A | 0.0000 | |
| 77 | I | A | 0.0000 | |
| 78 | V | A | 0.0000 | |
| 79 | K | A | -0.9877 | |
| 80 | V | A | 0.2981 | |
| 81 | F | A | 1.8171 | |
| 82 | E | A | 0.1238 | |
| 83 | I | A | 0.0000 | |
| 84 | L | A | 0.0000 | |
| 85 | G | A | 0.0000 | |
| 86 | P | A | -0.0869 | |
| 87 | S | A | -0.4095 | |
| 88 | G | A | -0.2620 | |
| 89 | S | A | -0.3968 | |
| 90 | Q | A | -1.1877 | |
| 91 | L | A | -0.0228 | |
| 92 | T | A | -0.3521 | |
| 93 | D | A | -2.1212 | |
| 94 | D | A | -2.0675 | |
| 95 | V | A | -0.1579 | |
| 96 | G | A | -0.3075 | |
| 97 | S | A | -0.1284 | |
| 98 | L | A | 0.0000 | |
| 99 | T | A | -0.3522 | |
| 100 | E | A | -1.7752 | |
| 101 | L | A | -0.2879 | |
| 102 | N | A | -1.2229 | |
| 103 | S | A | 0.0000 | |
| 104 | V | A | 0.0000 | |
| 105 | Y | A | 0.0000 | |
| 106 | I | A | 0.0000 | |
| 107 | V | A | 0.0000 | |
| 108 | Q | A | -0.1712 | |
| 109 | E | A | -0.1672 | |
| 110 | Y | A | 0.4955 | |
| 111 | M | A | 0.0000 | |
| 112 | E | A | -1.8224 | |
| 113 | T | A | -0.3901 | |
| 114 | D | A | -0.2018 | |
| 115 | L | A | 0.0000 | |
| 116 | A | A | -0.1668 | |
| 117 | N | A | -0.9895 | |
| 118 | V | A | 0.0428 | |
| 119 | L | A | 0.0000 | |
| 120 | E | A | -2.0342 | |
| 121 | Q | A | -1.5422 | |
| 122 | G | A | -0.3698 | |
| 123 | P | A | -0.2474 | |
| 124 | L | A | 0.4477 | |
| 125 | L | A | 1.5179 | |
| 126 | E | A | -0.3731 | |
| 127 | E | A | -1.6975 | |
| 128 | H | A | -0.6171 | |
| 129 | A | A | 0.0000 | |
| 130 | R | A | -0.2295 | |
| 131 | L | A | 0.2073 | |
| 132 | F | A | 0.0000 | |
| 133 | M | A | 0.0000 | |
| 134 | Y | A | 0.0000 | |
| 135 | Q | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | L | A | 0.0000 | |
| 138 | R | A | -0.1873 | |
| 139 | G | A | 0.0000 | |
| 140 | L | A | 0.0000 | |
| 141 | K | A | -0.1744 | |
| 142 | Y | A | 0.0000 | |
| 143 | I | A | 0.0000 | |
| 144 | H | A | 0.0000 | |
| 145 | S | A | -0.0389 | |
| 146 | A | A | 0.0000 | |
| 147 | N | A | -0.2695 | |
| 148 | V | A | 0.0000 | |
| 149 | L | A | 0.0000 | |
| 150 | H | A | 0.0000 | |
| 151 | R | A | -0.2321 | |
| 152 | D | A | -0.3270 | |
| 153 | L | A | 0.0000 | |
| 154 | K | A | -0.3127 | |
| 155 | P | A | 0.0000 | |
| 156 | A | A | 0.0282 | |
| 157 | N | A | 0.0000 | |
| 158 | L | A | 0.0000 | |
| 159 | F | A | 0.3244 | |
| 160 | I | A | 0.0000 | |
| 161 | N | A | -0.3121 | |
| 162 | T | A | -0.3903 | |
| 163 | E | A | -2.1516 | |
| 164 | D | A | -2.0379 | |
| 165 | L | A | 0.1883 | |
| 166 | V | A | 0.4420 | |
| 167 | L | A | 0.0000 | |
| 168 | K | A | -0.1800 | |
| 169 | I | A | 0.0000 | |
| 170 | G | A | 0.0000 | |
| 171 | D | A | -0.7575 | |
| 172 | F | A | 0.0000 | |
| 173 | G | A | -0.0130 | |
| 174 | L | A | 0.3016 | |
| 175 | A | A | 0.0000 | |
| 176 | R | A | 0.0000 | |
| 177 | I | A | 0.0000 | |
| 178 | M | A | 0.1170 | |
| 179 | D | A | -0.2529 | |
| 180 | P | A | -0.4736 | |
| 181 | H | A | -0.7987 | |
| 182 | Y | A | 1.0980 | |
| 183 | S | A | 0.0060 | |
| 184 | H | A | -0.4583 | |
| 185 | K | A | -1.8056 | |
| 186 | G | A | -0.9151 | |
| 187 | H | A | -0.8365 | |
| 188 | L | A | 0.0755 | |
| 189 | S | A | -0.4945 | |
| 190 | E | A | -1.9415 | |
| 191 | G | A | -0.5165 | |
| 192 | L | A | 1.5358 | |
| 193 | V | A | 0.6658 | |
| 194 | T | A | -0.0107 | |
| 195 | K | A | -0.1620 | |
| 196 | W | A | 0.5249 | |
| 197 | Y | A | 0.1926 | |
| 198 | R | A | -0.1854 | |
| 199 | S | A | 0.0000 | |
| 200 | P | A | 0.0000 | |
| 201 | R | A | -0.2405 | |
| 202 | L | A | 0.0000 | |
| 203 | L | A | 0.2295 | |
| 204 | L | A | 0.2691 | |
| 205 | S | A | -0.0256 | |
| 206 | P | A | -0.4094 | |
| 207 | N | A | -1.1567 | |
| 208 | N | A | -1.1618 | |
| 209 | Y | A | -0.0151 | |
| 210 | T | A | -0.0829 | |
| 211 | K | A | -0.5744 | |
| 212 | A | A | 0.0000 | |
| 213 | I | A | 0.0000 | |
| 214 | D | A | 0.0000 | |
| 215 | M | A | 0.0000 | |
| 216 | W | A | 0.0000 | |
| 217 | A | A | 0.0000 | |
| 218 | A | A | 0.0000 | |
| 219 | G | A | 0.0000 | |
| 220 | C | A | 0.0000 | |
| 221 | I | A | 0.0000 | |
| 222 | F | A | 0.0000 | |
| 223 | A | A | 0.0000 | |
| 224 | E | A | 0.0000 | |
| 225 | M | A | 0.0000 | |
| 226 | L | A | 0.1712 | |
| 227 | T | A | -0.0245 | |
| 228 | G | A | -0.4209 | |
| 229 | K | A | -1.7140 | |
| 230 | T | A | -0.2930 | |
| 231 | L | A | 0.1882 | |
| 232 | F | A | 0.0000 | |
| 233 | A | A | 0.0448 | |
| 234 | G | A | 0.0000 | |
| 235 | A | A | -0.0755 | |
| 236 | H | A | -0.9394 | |
| 237 | E | A | -1.1486 | |
| 238 | L | A | 0.3213 | |
| 239 | E | A | -0.5884 | |
| 240 | Q | A | 0.0000 | |
| 241 | M | A | 0.0000 | |
| 242 | Q | A | -0.2407 | |
| 243 | L | A | 0.4980 | |
| 244 | I | A | 0.0000 | |
| 245 | L | A | 0.0000 | |
| 246 | E | A | -1.0922 | |
| 247 | S | A | 0.0000 | |
| 248 | I | A | 0.0000 | |
| 249 | P | A | -0.0668 | |
| 250 | V | A | 0.0000 | |
| 251 | V | A | 1.7043 | |
| 252 | H | A | -0.3448 | |
| 253 | E | A | -2.0053 | |
| 254 | E | A | -2.1030 | |
| 255 | D | A | 0.0000 | |
| 256 | R | A | -0.5850 | |
| 257 | Q | A | -1.1946 | |
| 258 | E | A | -0.7994 | |
| 259 | L | A | 0.0000 | |
| 260 | L | A | 0.2165 | |
| 261 | S | A | 0.1081 | |
| 262 | V | A | 1.3777 | |
| 263 | I | A | 0.4402 | |
| 264 | P | A | 0.1641 | |
| 265 | V | A | 1.9014 | |
| 266 | Y | A | 1.3249 | |
| 267 | I | A | 0.1946 | |
| 268 | R | A | -1.1591 | |
| 269 | N | A | -1.7683 | |
| 270 | D | A | -1.9845 | |
| 271 | M | A | 0.0000 | |
| 272 | T | A | -0.4017 | |
| 273 | E | A | -1.8372 | |
| 274 | P | A | -0.5345 | |
| 275 | H | A | -1.1267 | |
| 276 | K | A | -0.9267 | |
| 277 | P | A | -0.2317 | |
| 278 | L | A | 0.0000 | |
| 279 | T | A | -0.2671 | |
| 280 | Q | A | -1.1258 | |
| 281 | L | A | 0.2395 | |
| 282 | L | A | 0.0000 | |
| 283 | P | A | -0.3391 | |
| 284 | G | A | -0.4598 | |
| 285 | I | A | 0.1988 | |
| 286 | S | A | -0.3377 | |
| 287 | R | A | -2.1857 | |
| 288 | E | A | -2.1556 | |
| 289 | A | A | 0.0000 | |
| 290 | L | A | 0.0000 | |
| 291 | D | A | -1.3790 | |
| 292 | F | A | 0.0000 | |
| 293 | L | A | 0.0000 | |
| 294 | E | A | -1.5955 | |
| 295 | Q | A | -0.7557 | |
| 296 | I | A | 0.0000 | |
| 297 | L | A | 0.0000 | |
| 298 | T | A | -0.0091 | |
| 299 | F | A | 0.0000 | |
| 300 | S | A | -0.0205 | |
| 301 | P | A | 0.0000 | |
| 302 | M | A | 0.8113 | |
| 303 | D | A | -1.1538 | |
| 304 | R | A | 0.0000 | |
| 305 | L | A | 0.1739 | |
| 306 | T | A | -0.0051 | |
| 307 | A | A | 0.0000 | |
| 308 | E | A | -2.0714 | |
| 309 | E | A | -1.7736 | |
| 310 | A | A | 0.0000 | |
| 311 | L | A | 0.0000 | |
| 312 | S | A | -0.2129 | |
| 313 | H | A | 0.0000 | |
| 314 | P | A | -0.2549 | |
| 315 | Y | A | 0.0000 | |
| 316 | M | A | 0.0000 | |
| 317 | S | A | 0.1471 | |
| 318 | I | A | 2.0200 | |
| 319 | Y | A | 0.6015 | |
| 320 | S | A | 0.2932 | |
| 321 | F | A | 1.6802 | |
| 322 | P | A | 0.2438 | |
| 323 | M | A | 0.7194 | |
| 324 | D | A | -1.4051 | |
| 325 | E | A | 0.0000 | |
| 326 | P | A | 0.1804 | |
| 327 | I | A | 1.7136 | |
| 328 | S | A | 0.0000 | |
| 329 | S | A | -0.3909 | |
| 330 | H | A | -1.0743 | |
| 331 | P | A | -0.4334 | |
| 332 | F | A | 0.0000 | |
| 333 | H | A | -0.9433 | |
| 334 | I | A | -0.2710 | |
| 335 | E | A | -1.8692 | |
| 336 | D | A | -1.1247 | |
| 337 | E | A | -0.2601 | |
| 338 | V | A | -0.1313 | |
| 339 | D | A | -1.7625 | |
| 340 | D | A | -0.3826 | |
| 341 | I | A | 0.7058 | |
| 342 | L | A | 1.7251 | |
| 343 | L | A | 1.4028 | |
| 344 | M | A | 0.0000 | |
| 345 | D | A | -2.1154 | |
| 346 | E | A | -2.1474 | |
| 347 | T | A | -0.5078 | |
| 348 | H | A | -0.8574 | |
| 349 | S | A | -0.5354 | |
| 350 | H | A | -0.6700 | |
| 351 | I | A | 1.8363 | |
| 517 | K | A | -2.0265 | |
| 518 | E | A | -2.4509 | |
| 519 | R | A | -2.4914 | |
| 520 | E | A | -2.4629 | |
| 521 | K | A | -2.2698 | |
| 522 | N | A | -1.8127 | |
| 523 | Q | A | -1.5245 | |
| 524 | G | A | -0.3296 | |
| 525 | F | A | 1.5326 | |
| 526 | D | A | -1.0865 | |
| 527 | F | A | 1.2953 | |
| 528 | D | A | -1.4795 | |
| 529 | S | A | -0.2673 | |
| 530 | F | A | 1.5522 | |
| 531 | I | A | 1.0132 | |
| 532 | A | A | 0.1458 | |
| 533 | G | A | -0.2519 | |
| 534 | T | A | 0.2785 | |
| 535 | I | A | 1.7903 | |
| 536 | Q | A | -0.5578 | |
| 537 | L | A | 1.2949 | |
| 538 | S | A | 0.0310 | |
| 539 | S | A | -0.4258 | |
| 540 | Q | A | -1.4070 | |
| 541 | H | A | -1.5293 | |
| 542 | E | A | -2.0421 | |
| 543 | P | A | -0.5945 | |
| 544 | T | A | -0.4334 | |
| 545 | D | A | -1.5734 | |
| 546 | V | A | 1.1412 | |
| 547 | V | A | 0.8910 | |
| 548 | D | A | -1.9157 | |
| 549 | K | A | -1.9106 | |
| 550 | L | A | 0.1664 | |
| 551 | N | A | -1.6160 | |
| 552 | D | A | -1.8412 | |
| 553 | L | A | 0.4897 | |
| 554 | N | A | -1.1840 | |
| 555 | S | A | -0.4705 | |
| 556 | S | A | -0.0479 | |
| 557 | V | A | 0.6029 | |
| 558 | S | A | -0.2678 | |
| 559 | Q | A | -0.8909 | |
| 560 | L | A | 1.0176 | |
| 561 | E | A | -1.2649 | |
| 562 | L | A | 0.9188 | |
| 563 | K | A | -1.4620 | |
| 564 | S | A | -0.2441 | |
| 565 | L | A | 1.8744 | |
| 566 | I | A | 2.2536 | |
| 567 | S | A | -0.1553 | |
| 568 | K | A | -1.7782 | |
| 569 | S | A | -0.2105 | |
| 570 | V | A | 1.6969 | |
| 571 | S | A | -0.0175 | |
| 572 | Q | A | -1.0410 | |
| 573 | E | A | -2.2452 | |
| 574 | K | A | -2.2096 | |
| 575 | Q | A | -1.6467 | |
| 576 | E | A | -2.3027 | |
| 577 | K | A | -2.0745 | |
| 578 | G | A | -0.4497 | |
| 579 | M | A | 0.8928 | |
| 580 | A | A | -0.0303 | |
| 581 | N | A | -1.0025 | |
| 582 | L | A | 1.3080 | |
| 583 | A | A | 0.1085 | |
| 584 | Q | A | -0.9815 | |
| 585 | L | A | 0.4439 | |
| 586 | E | A | -1.6345 | |
| 587 | A | A | 0.0084 | |
| 588 | L | A | 1.7919 | |
| 589 | Y | A | 1.3760 | |
| 590 | Q | A | -1.0052 | |
| 591 | S | A | -0.4501 |
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 | -0.1303 | 4.1607 | View | CSV | PDB |
| 4.5 | -0.1702 | 4.079 | View | CSV | PDB |
| 5.0 | -0.2198 | 4.0102 | View | CSV | PDB |
| 5.5 | -0.2706 | 4.0102 | View | CSV | PDB |
| 6.0 | -0.3147 | 4.0102 | View | CSV | PDB |
| 6.5 | -0.347 | 4.0102 | View | CSV | PDB |
| 7.0 | -0.367 | 4.0102 | View | CSV | PDB |
| 7.5 | -0.378 | 4.0102 | View | CSV | PDB |
| 8.0 | -0.3832 | 4.0102 | View | CSV | PDB |
| 8.5 | -0.3837 | 4.0102 | View | CSV | PDB |
| 9.0 | -0.3785 | 4.0102 | View | CSV | PDB |