| Chain sequence(s) | MDTENTKLKAFLFPWLAYGHISPFLELAKKLSDRGFLIELCSTPINLSFIQKRIPKSYSSTIQLVELILPEFPQLPSHYHTTNGLPLHLNSILHKALKLAKPNLFTILKTRKPDIIIYDVMQLWTFGIASLLNIPSAQFFTSGAAMCSYFVHLYKNLDVEYPFPALHLLDYEIERARKLVHKNEKENENKDDQPEEEMPPQEGIMLISTCRELEGKYMDYLAEIIETRILPIGTLVQDPLASGEGNMNIMQWLDSKKELSTVFVSFGSEYFLTKEEREEIALGLELSQVNFIWVVRFPKGEKQNLEEALPQGFLERVGDRGMIVEWAPQAKILTHSSIGGFVSHCGWNSISESIEFGVPIIAIPMQLDQPMNAKLLVEIGVALEVVRDDNGSLHREDIASVIKGVTSGESSDNMRCKVRSLGKNLRTKSVEDMDATVEELRQLVGNSKSKNGSF input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:49)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b80983ec925baf/tmp/folded.pdb (00:06:49)
[INFO] Main: Simulation completed successfully. (00:13:07)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | -0.0925 | |
| 2 | D | A | -2.0687 | |
| 3 | T | A | -1.9437 | |
| 4 | E | A | -3.0859 | |
| 5 | N | A | -2.8505 | |
| 6 | T | A | -1.9227 | |
| 7 | K | A | -1.9875 | |
| 8 | L | A | -0.9847 | |
| 9 | K | A | -0.8917 | |
| 10 | A | A | 0.0000 | |
| 11 | F | A | 0.0000 | |
| 12 | L | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | Y | A | -0.1706 | |
| 19 | G | A | -0.5249 | |
| 20 | H | A | -0.1966 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.2216 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | E | A | 0.0000 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.8077 | |
| 30 | K | A | -1.1115 | |
| 31 | L | A | 0.0000 | |
| 32 | S | A | -1.2842 | |
| 33 | D | A | -2.1239 | |
| 34 | R | A | -1.8776 | |
| 35 | G | A | -1.4135 | |
| 36 | F | A | 0.0000 | |
| 37 | L | A | -0.4451 | |
| 38 | I | A | 0.0000 | |
| 39 | E | A | 0.0000 | |
| 40 | L | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | T | A | 0.0000 | |
| 44 | P | A | -0.0760 | |
| 45 | I | A | 0.0460 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | S | A | -0.6883 | |
| 49 | F | A | -0.6717 | |
| 50 | I | A | 0.0000 | |
| 51 | Q | A | -2.3961 | |
| 52 | K | A | -2.7551 | |
| 53 | R | A | -2.1912 | |
| 54 | I | A | -1.5902 | |
| 55 | P | A | -1.5407 | |
| 56 | K | A | -2.2195 | |
| 57 | S | A | -1.0478 | |
| 58 | Y | A | -0.8948 | |
| 59 | S | A | -1.0190 | |
| 60 | S | A | -0.5762 | |
| 61 | T | A | -0.5796 | |
| 62 | I | A | 0.0000 | |
| 63 | Q | A | -0.7039 | |
| 64 | L | A | -0.6556 | |
| 65 | V | A | 0.0000 | |
| 66 | E | A | -1.2208 | |
| 67 | L | A | 0.0000 | |
| 68 | I | A | 1.1512 | |
| 69 | L | A | 0.0000 | |
| 70 | P | A | -0.5232 | |
| 71 | E | A | -1.6592 | |
| 72 | F | A | -0.9722 | |
| 73 | P | A | -0.9213 | |
| 74 | Q | A | -0.9373 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.9875 | |
| 77 | S | A | -0.6978 | |
| 78 | H | A | -0.8940 | |
| 79 | Y | A | -0.3790 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.2123 | |
| 83 | N | A | -0.7527 | |
| 84 | G | A | -0.8181 | |
| 85 | L | A | -0.2980 | |
| 86 | P | A | 0.1073 | |
| 87 | L | A | 0.8945 | |
| 88 | H | A | -0.9181 | |
| 89 | L | A | 0.0000 | |
| 90 | N | A | -0.8043 | |
| 91 | S | A | -1.3159 | |
| 92 | I | A | -0.9108 | |
| 93 | L | A | 0.0000 | |
| 94 | H | A | -0.9786 | |
| 95 | K | A | -1.2355 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | K | A | -0.8664 | |
| 99 | L | A | -0.1793 | |
| 100 | A | A | 0.0000 | |
| 101 | K | A | -0.6794 | |
| 102 | P | A | -0.5770 | |
| 103 | N | A | -0.5913 | |
| 104 | L | A | 0.0000 | |
| 105 | F | A | -0.2562 | |
| 106 | T | A | -0.9532 | |
| 107 | I | A | -1.0721 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -2.0779 | |
| 110 | T | A | -1.5424 | |
| 111 | R | A | -1.9005 | |
| 112 | K | A | -2.6963 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.3580 | |
| 115 | I | A | 0.0000 | |
| 116 | I | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | V | A | 0.7114 | |
| 121 | M | A | 0.6874 | |
| 122 | Q | A | 0.0000 | |
| 123 | L | A | 0.6184 | |
| 124 | W | A | 0.0000 | |
| 125 | T | A | 0.0000 | |
| 126 | F | A | 0.4749 | |
| 127 | G | A | 0.0000 | |
| 128 | I | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | S | A | 0.2390 | |
| 131 | L | A | 1.1847 | |
| 132 | L | A | -0.1235 | |
| 133 | N | A | -1.4164 | |
| 134 | I | A | -0.8332 | |
| 135 | P | A | -0.5692 | |
| 136 | S | A | -0.0872 | |
| 137 | A | A | 0.0000 | |
| 138 | Q | A | 0.2413 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.3367 | |
| 141 | T | A | 0.0000 | |
| 142 | S | A | -0.0992 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | M | A | 0.3699 | |
| 147 | C | A | 0.4248 | |
| 148 | S | A | 0.0000 | |
| 149 | Y | A | 0.0000 | |
| 150 | F | A | 1.2027 | |
| 151 | V | A | 1.0824 | |
| 152 | H | A | 0.0000 | |
| 153 | L | A | 1.2082 | |
| 154 | Y | A | 1.2254 | |
| 155 | K | A | -0.4499 | |
| 156 | N | A | -0.3002 | |
| 157 | L | A | 0.6741 | |
| 158 | D | A | -0.9748 | |
| 159 | V | A | -0.2917 | |
| 160 | E | A | -1.3416 | |
| 161 | Y | A | -0.5448 | |
| 162 | P | A | -0.3515 | |
| 163 | F | A | -0.4672 | |
| 164 | P | A | -0.6309 | |
| 165 | A | A | -0.2792 | |
| 166 | L | A | 0.0000 | |
| 167 | H | A | -0.8281 | |
| 168 | L | A | -0.4794 | |
| 169 | L | A | -0.9028 | |
| 170 | D | A | -2.4456 | |
| 171 | Y | A | 0.0000 | |
| 172 | E | A | 0.0000 | |
| 173 | I | A | -1.3663 | |
| 174 | E | A | -2.8280 | |
| 175 | R | A | -1.9767 | |
| 176 | A | A | -1.1145 | |
| 177 | R | A | -2.6636 | |
| 178 | K | A | -2.7693 | |
| 179 | L | A | -0.8638 | |
| 180 | V | A | -0.9551 | |
| 181 | H | A | -2.8329 | |
| 182 | K | A | -4.0308 | |
| 183 | N | A | -4.3972 | |
| 184 | E | A | -4.9147 | |
| 185 | K | A | -5.2787 | |
| 186 | E | A | -5.6006 | |
| 187 | N | A | -5.4114 | |
| 188 | E | A | -5.2714 | |
| 189 | N | A | -4.8978 | |
| 190 | K | A | -4.8768 | |
| 191 | D | A | -4.5244 | |
| 192 | D | A | -4.1586 | |
| 193 | Q | A | -3.6886 | |
| 194 | P | A | -2.6348 | |
| 195 | E | A | -2.8939 | |
| 196 | E | A | -1.9876 | |
| 197 | E | A | -1.4142 | |
| 198 | M | A | -0.1871 | |
| 199 | P | A | -0.4354 | |
| 200 | P | A | -1.4347 | |
| 201 | Q | A | -2.8248 | |
| 202 | E | A | -3.3306 | |
| 203 | G | A | -2.0293 | |
| 204 | I | A | -1.2496 | |
| 205 | M | A | 0.0000 | |
| 206 | L | A | 0.0000 | |
| 207 | I | A | 0.0000 | |
| 208 | S | A | 0.0000 | |
| 209 | T | A | 0.0000 | |
| 210 | C | A | 0.0000 | |
| 211 | R | A | -2.4303 | |
| 212 | E | A | -2.2010 | |
| 213 | L | A | 0.0000 | |
| 214 | E | A | 0.0000 | |
| 215 | G | A | -2.0320 | |
| 216 | K | A | -2.2142 | |
| 217 | Y | A | 0.0000 | |
| 218 | M | A | 0.0000 | |
| 219 | D | A | -2.6143 | |
| 220 | Y | A | -1.6315 | |
| 221 | L | A | 0.0000 | |
| 222 | A | A | -2.5657 | |
| 223 | E | A | -2.7437 | |
| 224 | I | A | -1.4264 | |
| 225 | I | A | -1.8346 | |
| 226 | E | A | -3.4615 | |
| 227 | T | A | -2.9490 | |
| 228 | R | A | -3.0239 | |
| 229 | I | A | -1.1852 | |
| 230 | L | A | -0.4225 | |
| 231 | P | A | -0.4847 | |
| 232 | I | A | 0.0000 | |
| 233 | G | A | 0.0000 | |
| 234 | T | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | V | A | -0.5646 | |
| 237 | Q | A | -1.0138 | |
| 238 | D | A | -1.4357 | |
| 239 | P | A | -0.4078 | |
| 240 | L | A | 0.5640 | |
| 241 | A | A | -0.3651 | |
| 242 | S | A | -0.7762 | |
| 243 | G | A | -1.1835 | |
| 244 | E | A | -1.8599 | |
| 245 | G | A | -1.3953 | |
| 246 | N | A | 0.0000 | |
| 247 | M | A | -0.4452 | |
| 248 | N | A | -1.3671 | |
| 249 | I | A | 0.0000 | |
| 250 | M | A | -1.0545 | |
| 251 | Q | A | -1.9542 | |
| 252 | W | A | -1.6357 | |
| 253 | L | A | 0.0000 | |
| 254 | D | A | -3.0258 | |
| 255 | S | A | -1.9776 | |
| 256 | K | A | -2.3966 | |
| 257 | K | A | -2.9418 | |
| 258 | E | A | -2.7203 | |
| 259 | L | A | -0.7673 | |
| 260 | S | A | -1.1980 | |
| 261 | T | A | 0.0000 | |
| 262 | V | A | 0.0000 | |
| 263 | F | A | 0.0000 | |
| 264 | V | A | 0.0000 | |
| 265 | S | A | 0.0000 | |
| 266 | F | A | 0.0000 | |
| 267 | G | A | -0.4694 | |
| 268 | S | A | -0.4981 | |
| 269 | E | A | -1.0109 | |
| 270 | Y | A | -0.1945 | |
| 271 | F | A | 0.1749 | |
| 272 | L | A | -0.5089 | |
| 273 | T | A | -1.4314 | |
| 274 | K | A | -2.9063 | |
| 275 | E | A | -3.2799 | |
| 276 | E | A | -2.1084 | |
| 277 | R | A | 0.0000 | |
| 278 | E | A | -2.6821 | |
| 279 | E | A | -2.3449 | |
| 280 | I | A | 0.0000 | |
| 281 | A | A | 0.0000 | |
| 282 | L | A | -0.6662 | |
| 283 | G | A | 0.0000 | |
| 284 | L | A | 0.0000 | |
| 285 | E | A | -0.6627 | |
| 286 | L | A | -0.5106 | |
| 287 | S | A | 0.0000 | |
| 288 | Q | A | -1.3987 | |
| 289 | V | A | -0.8346 | |
| 290 | N | A | -1.4309 | |
| 291 | F | A | 0.0000 | |
| 292 | I | A | 0.0000 | |
| 293 | W | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | V | A | 0.0000 | |
| 296 | R | A | -1.2725 | |
| 297 | F | A | -1.6855 | |
| 298 | P | A | -1.8786 | |
| 299 | K | A | -2.8155 | |
| 300 | G | A | -2.6097 | |
| 301 | E | A | -3.4915 | |
| 302 | K | A | -3.3807 | |
| 303 | Q | A | -2.9450 | |
| 304 | N | A | -2.6771 | |
| 305 | L | A | -1.9517 | |
| 306 | E | A | -3.0276 | |
| 307 | E | A | -3.2022 | |
| 308 | A | A | -2.2958 | |
| 309 | L | A | 0.0000 | |
| 310 | P | A | -1.6873 | |
| 311 | Q | A | -2.3643 | |
| 312 | G | A | -1.9417 | |
| 313 | F | A | 0.0000 | |
| 314 | L | A | -1.7400 | |
| 315 | E | A | -2.6584 | |
| 316 | R | A | -2.5077 | |
| 317 | V | A | 0.0000 | |
| 318 | G | A | -2.4079 | |
| 319 | D | A | -2.8853 | |
| 320 | R | A | -2.6543 | |
| 321 | G | A | -1.6057 | |
| 322 | M | A | -0.3337 | |
| 323 | I | A | 0.3551 | |
| 324 | V | A | -0.1077 | |
| 325 | E | A | -1.1533 | |
| 326 | W | A | 0.2478 | |
| 327 | A | A | 0.0000 | |
| 328 | P | A | 0.0000 | |
| 329 | Q | A | -0.2490 | |
| 330 | A | A | -0.4640 | |
| 331 | K | A | -0.4614 | |
| 332 | I | A | 0.0000 | |
| 333 | L | A | 0.0000 | |
| 334 | T | A | -0.2741 | |
| 335 | H | A | -0.7249 | |
| 336 | S | A | -1.2740 | |
| 337 | S | A | 0.0000 | |
| 338 | I | A | 0.0000 | |
| 339 | G | A | 0.0000 | |
| 340 | G | A | 0.0000 | |
| 341 | F | A | 0.0000 | |
| 342 | V | A | 0.0000 | |
| 343 | S | A | 0.0000 | |
| 344 | H | A | -0.1909 | |
| 345 | C | A | 0.0000 | |
| 346 | G | A | -0.1372 | |
| 347 | W | A | 0.0000 | |
| 348 | N | A | -0.4236 | |
| 349 | S | A | 0.0000 | |
| 350 | I | A | 0.0000 | |
| 351 | S | A | 0.0000 | |
| 352 | E | A | 0.0000 | |
| 353 | S | A | 0.0000 | |
| 354 | I | A | 0.0000 | |
| 355 | E | A | -1.1641 | |
| 356 | F | A | -0.6278 | |
| 357 | G | A | -1.1123 | |
| 358 | V | A | 0.0000 | |
| 359 | P | A | 0.0000 | |
| 360 | I | A | 0.0000 | |
| 361 | I | A | 0.0000 | |
| 362 | A | A | 0.0000 | |
| 363 | I | A | 0.0000 | |
| 364 | P | A | 0.0000 | |
| 365 | M | A | 0.0000 | |
| 366 | Q | A | 0.3476 | |
| 367 | L | A | 1.3082 | |
| 368 | D | A | 0.4969 | |
| 369 | Q | A | 0.0000 | |
| 370 | P | A | 0.0000 | |
| 371 | M | A | 0.0000 | |
| 372 | N | A | 0.0000 | |
| 373 | A | A | 0.0000 | |
| 374 | K | A | 0.0000 | |
| 375 | L | A | 0.0000 | |
| 376 | L | A | 0.0000 | |
| 377 | V | A | 0.6761 | |
| 378 | E | A | -0.1904 | |
| 379 | I | A | 0.0155 | |
| 380 | G | A | -0.2075 | |
| 381 | V | A | 0.0000 | |
| 382 | A | A | 0.0000 | |
| 383 | L | A | 0.8006 | |
| 384 | E | A | 0.6187 | |
| 385 | V | A | 0.0000 | |
| 386 | V | A | 0.8997 | |
| 387 | R | A | 0.0000 | |
| 388 | D | A | -1.7653 | |
| 389 | D | A | -2.9025 | |
| 390 | N | A | -2.6605 | |
| 391 | G | A | -1.8472 | |
| 392 | S | A | -1.3488 | |
| 393 | L | A | 0.0000 | |
| 394 | H | A | -2.0891 | |
| 395 | R | A | -2.2602 | |
| 396 | E | A | -2.6983 | |
| 397 | D | A | -2.1252 | |
| 398 | I | A | 0.0000 | |
| 399 | A | A | 0.0000 | |
| 400 | S | A | -1.3365 | |
| 401 | V | A | -0.5477 | |
| 402 | I | A | 0.0000 | |
| 403 | K | A | -1.3710 | |
| 404 | G | A | -0.9078 | |
| 405 | V | A | 0.0000 | |
| 406 | T | A | -0.8882 | |
| 407 | S | A | -1.4047 | |
| 408 | G | A | -2.2667 | |
| 409 | E | A | -3.1467 | |
| 410 | S | A | -2.2876 | |
| 411 | S | A | 0.0000 | |
| 412 | D | A | -3.1768 | |
| 413 | N | A | -2.7245 | |
| 414 | M | A | 0.0000 | |
| 415 | R | A | 0.0000 | |
| 416 | C | A | -1.2336 | |
| 417 | K | A | -1.6822 | |
| 418 | V | A | 0.0000 | |
| 419 | R | A | -2.4390 | |
| 420 | S | A | -1.8375 | |
| 421 | L | A | -1.7764 | |
| 422 | G | A | 0.0000 | |
| 423 | K | A | -3.0577 | |
| 424 | N | A | -2.6023 | |
| 425 | L | A | 0.0000 | |
| 426 | R | A | -2.1161 | |
| 427 | T | A | -1.5143 | |
| 428 | K | A | -2.0714 | |
| 429 | S | A | 0.0000 | |
| 430 | V | A | -0.1220 | |
| 431 | E | A | -1.8780 | |
| 432 | D | A | -1.2656 | |
| 433 | M | A | 0.0000 | |
| 434 | D | A | -2.0097 | |
| 435 | A | A | -1.5275 | |
| 436 | T | A | 0.0000 | |
| 437 | V | A | 0.0000 | |
| 438 | E | A | -2.8987 | |
| 439 | E | A | -2.1294 | |
| 440 | L | A | 0.0000 | |
| 441 | R | A | -2.2578 | |
| 442 | Q | A | -2.6384 | |
| 443 | L | A | -1.5532 | |
| 444 | V | A | 0.0000 | |
| 445 | G | A | -2.3120 | |
| 446 | N | A | -2.7380 | |
| 447 | S | A | -2.7749 | |
| 448 | K | A | -3.6114 | |
| 449 | S | A | -2.7007 | |
| 450 | K | A | -3.2792 | |
| 451 | N | A | -2.8970 | |
| 452 | G | A | -1.6570 | |
| 453 | S | A | -0.6927 | |
| 454 | F | A | 1.0927 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.7734 | 2.7851 | View | CSV | PDB |
| 4.5 | -0.8579 | 2.7861 | View | CSV | PDB |
| 5.0 | -0.9621 | 2.7894 | View | CSV | PDB |
| 5.5 | -1.0664 | 2.7988 | View | CSV | PDB |
| 6.0 | -1.1493 | 2.8224 | View | CSV | PDB |
| 6.5 | -1.1949 | 2.8679 | View | CSV | PDB |
| 7.0 | -1.2018 | 2.9333 | View | CSV | PDB |
| 7.5 | -1.1819 | 3.0096 | View | CSV | PDB |
| 8.0 | -1.1474 | 3.0901 | View | CSV | PDB |
| 8.5 | -1.1031 | 3.1719 | View | CSV | PDB |
| 9.0 | -1.0493 | 3.2536 | 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