| Chain sequence(s) | MDTENAKLKAFLFPWLAYGHISPFLELAKKLLDRGFLIELCSTPINLSFIQKRIPQSYSSTIQLVELILPEFPQLPPHYHTTNGLPLHLNSTLHKALKLAKPNLFTILKTRKPDIIIYDVMQLWTFGVASSLSIPSAQFFTSGAAMCSYFVHLYKNLDVGYPFPALHLRDYELERARKLVQKNDKENENKDDQPEEEMPPQDGIMLISTSRELEGKYMDYLAEIIETRILPIGTLVQDPVASGDENMNIMQWLDSKKELSTVFVSFGSEYFLTKEEREEIALGLELSQVNFIWVVRFPKGEKQNLEETLPQGFLERVGNRGIIVEWAPQAKILTHSSIGGFVSHCGWNSISESIEFGVPIIAIPMQLDQPMNAKLLVEIGVALEVVRDDNGSLHSKEIASVIKDVTIGESSENMRSKVRNLGMNLRTKSVEDMDATVEELRQLVGKSKSKNG 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 (00:09:01)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5750f149d36d5f/tmp/folded.pdb (00:09:01)
[INFO] Main: Simulation completed successfully. (00:17:12)
|
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 | -0.0989 | |
| 2 | D | A | -2.1887 | |
| 3 | T | A | -1.8990 | |
| 4 | E | A | -3.0717 | |
| 5 | N | A | -3.0064 | |
| 6 | A | A | -2.0801 | |
| 7 | K | A | -2.0743 | |
| 8 | L | A | -0.9901 | |
| 9 | K | A | -0.7270 | |
| 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 | -0.2804 | |
| 19 | G | A | -0.6538 | |
| 20 | H | A | -0.2203 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | 0.0000 | |
| 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 | -0.8036 | |
| 30 | K | A | -1.0016 | |
| 31 | L | A | 0.0000 | |
| 32 | L | A | -0.9498 | |
| 33 | D | A | -1.9372 | |
| 34 | R | A | -1.5312 | |
| 35 | G | A | -1.2213 | |
| 36 | F | A | 0.0000 | |
| 37 | L | A | -0.0269 | |
| 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 | -0.1495 | |
| 45 | I | A | 0.0253 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | S | A | -0.6451 | |
| 49 | F | A | -0.7256 | |
| 50 | I | A | 0.0000 | |
| 51 | Q | A | -2.0753 | |
| 52 | K | A | -2.7471 | |
| 53 | R | A | -2.1275 | |
| 54 | I | A | 0.0000 | |
| 55 | P | A | -1.3301 | |
| 56 | Q | A | -1.6520 | |
| 57 | S | A | -0.8091 | |
| 58 | Y | A | -0.7236 | |
| 59 | S | A | -1.1552 | |
| 60 | S | A | -0.6111 | |
| 61 | T | A | -0.2528 | |
| 62 | I | A | 0.0000 | |
| 63 | Q | A | -0.8093 | |
| 64 | L | A | -0.6622 | |
| 65 | V | A | 0.0000 | |
| 66 | E | A | -1.3095 | |
| 67 | L | A | 0.0000 | |
| 68 | I | A | 1.1669 | |
| 69 | L | A | 0.0000 | |
| 70 | P | A | -0.6066 | |
| 71 | E | A | -1.7203 | |
| 72 | F | A | -1.2729 | |
| 73 | P | A | -1.0706 | |
| 74 | Q | A | -1.3104 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -1.0371 | |
| 77 | P | A | -0.7023 | |
| 78 | H | A | -0.9107 | |
| 79 | Y | A | -0.4519 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.3997 | |
| 83 | N | A | -0.9413 | |
| 84 | G | A | -1.0349 | |
| 85 | L | A | -0.4643 | |
| 86 | P | A | 0.0402 | |
| 87 | L | A | 0.8023 | |
| 88 | H | A | -0.4904 | |
| 89 | L | A | 0.0000 | |
| 90 | N | A | -0.8144 | |
| 91 | S | A | -1.3360 | |
| 92 | T | A | -1.0032 | |
| 93 | L | A | 0.0000 | |
| 94 | H | A | -1.1090 | |
| 95 | K | A | -1.4203 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | K | A | -0.7199 | |
| 99 | L | A | -0.2706 | |
| 100 | A | A | 0.0000 | |
| 101 | K | A | -0.7366 | |
| 102 | P | A | -0.4714 | |
| 103 | N | A | -0.3684 | |
| 104 | L | A | 0.0000 | |
| 105 | F | A | -0.1587 | |
| 106 | T | A | -0.7553 | |
| 107 | I | A | -0.9556 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -2.1260 | |
| 110 | T | A | -1.4657 | |
| 111 | R | A | -1.7980 | |
| 112 | K | A | -2.5406 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.2546 | |
| 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 | 0.6989 | |
| 121 | M | A | 0.6520 | |
| 122 | Q | A | 0.0000 | |
| 123 | L | A | 0.4310 | |
| 124 | W | A | -0.4950 | |
| 125 | T | A | 0.0000 | |
| 126 | F | A | -0.0892 | |
| 127 | G | A | -0.9017 | |
| 128 | V | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | S | A | -0.2584 | |
| 131 | S | A | -0.3827 | |
| 132 | L | A | -0.3918 | |
| 133 | S | A | -0.9185 | |
| 134 | I | A | -0.6282 | |
| 135 | P | A | -0.3961 | |
| 136 | S | A | 0.0109 | |
| 137 | A | A | 0.0000 | |
| 138 | Q | A | 0.2368 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.3230 | |
| 141 | T | A | 0.0000 | |
| 142 | S | A | -0.1061 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | M | A | 0.3276 | |
| 147 | C | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | Y | A | 0.0000 | |
| 150 | F | A | 0.2897 | |
| 151 | V | A | 0.6215 | |
| 152 | H | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | Y | A | 0.2398 | |
| 155 | K | A | -0.8439 | |
| 156 | N | A | -0.4020 | |
| 157 | L | A | 0.4853 | |
| 158 | D | A | -0.5934 | |
| 159 | V | A | 0.6892 | |
| 160 | G | A | 0.0278 | |
| 161 | Y | A | 0.0403 | |
| 162 | P | A | -0.0111 | |
| 163 | F | A | -0.2643 | |
| 164 | P | A | -0.5881 | |
| 165 | A | A | -0.3421 | |
| 166 | L | A | 0.0000 | |
| 167 | H | A | -1.6573 | |
| 168 | L | A | 0.0000 | |
| 169 | R | A | -3.4598 | |
| 170 | D | A | -3.6721 | |
| 171 | Y | A | -2.9692 | |
| 172 | E | A | 0.0000 | |
| 173 | L | A | -2.8021 | |
| 174 | E | A | -3.8729 | |
| 175 | R | A | -3.2846 | |
| 176 | A | A | 0.0000 | |
| 177 | R | A | -3.3966 | |
| 178 | K | A | -4.2218 | |
| 179 | L | A | -2.4414 | |
| 180 | V | A | -2.3659 | |
| 181 | Q | A | -4.0487 | |
| 182 | K | A | -4.7265 | |
| 183 | N | A | -4.5337 | |
| 184 | D | A | -4.6111 | |
| 185 | K | A | -5.4674 | |
| 186 | E | A | -5.5038 | |
| 187 | N | A | -5.3066 | |
| 188 | E | A | -5.1231 | |
| 189 | N | A | -4.7738 | |
| 190 | K | A | -4.6303 | |
| 191 | D | A | -4.3764 | |
| 192 | D | A | -3.6516 | |
| 193 | Q | A | -3.2125 | |
| 194 | P | A | -2.8135 | |
| 195 | E | A | -3.6663 | |
| 196 | E | A | -3.0768 | |
| 197 | E | A | -2.4759 | |
| 198 | M | A | -0.8802 | |
| 199 | P | A | -0.7427 | |
| 200 | P | A | -1.5739 | |
| 201 | Q | A | -2.7940 | |
| 202 | D | A | -3.1677 | |
| 203 | G | A | -1.8728 | |
| 204 | I | A | -1.0964 | |
| 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 | S | A | 0.0000 | |
| 211 | R | A | -2.9210 | |
| 212 | E | A | -3.0338 | |
| 213 | L | A | 0.0000 | |
| 214 | E | A | 0.0000 | |
| 215 | G | A | -2.2180 | |
| 216 | K | A | -2.2143 | |
| 217 | Y | A | 0.0000 | |
| 218 | M | A | 0.0000 | |
| 219 | D | A | -2.7070 | |
| 220 | Y | A | -1.6377 | |
| 221 | L | A | 0.0000 | |
| 222 | A | A | -2.4697 | |
| 223 | E | A | -2.6943 | |
| 224 | I | A | -1.3030 | |
| 225 | I | A | -1.6596 | |
| 226 | E | A | -3.3088 | |
| 227 | T | A | -2.6885 | |
| 228 | R | A | -2.5766 | |
| 229 | I | A | -1.0006 | |
| 230 | L | A | -0.3327 | |
| 231 | P | A | -0.7131 | |
| 232 | I | A | 0.0000 | |
| 233 | G | A | 0.0000 | |
| 234 | T | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | V | A | -0.6289 | |
| 237 | Q | A | -1.0497 | |
| 238 | D | A | -1.5180 | |
| 239 | P | A | -0.4478 | |
| 240 | V | A | 0.8147 | |
| 241 | A | A | 0.2992 | |
| 242 | S | A | -0.4450 | |
| 243 | G | A | -1.5666 | |
| 244 | D | A | -2.7893 | |
| 245 | E | A | -2.8329 | |
| 246 | N | A | 0.0000 | |
| 247 | M | A | -1.0732 | |
| 248 | N | A | -2.0745 | |
| 249 | I | A | 0.0000 | |
| 250 | M | A | -1.2914 | |
| 251 | Q | A | -1.9554 | |
| 252 | W | A | -1.4612 | |
| 253 | L | A | 0.0000 | |
| 254 | D | A | -3.0439 | |
| 255 | S | A | -2.0067 | |
| 256 | K | A | -2.3262 | |
| 257 | K | A | -2.9853 | |
| 258 | E | A | -2.7759 | |
| 259 | L | A | -0.5577 | |
| 260 | S | A | -0.8544 | |
| 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 | -0.6398 | |
| 268 | S | A | -0.9871 | |
| 269 | E | A | -1.8107 | |
| 270 | Y | A | -0.5013 | |
| 271 | F | A | 0.0035 | |
| 272 | L | A | 0.0000 | |
| 273 | T | A | -1.4559 | |
| 274 | K | A | -2.9638 | |
| 275 | E | A | -3.3292 | |
| 276 | E | A | -2.0774 | |
| 277 | R | A | 0.0000 | |
| 278 | E | A | -2.6588 | |
| 279 | E | A | -2.1521 | |
| 280 | I | A | 0.0000 | |
| 281 | A | A | 0.0000 | |
| 282 | L | A | -0.2612 | |
| 283 | G | A | 0.0000 | |
| 284 | L | A | 0.0000 | |
| 285 | E | A | -0.4605 | |
| 286 | L | A | 0.0813 | |
| 287 | S | A | 0.0000 | |
| 288 | Q | A | -1.1418 | |
| 289 | V | A | 0.0000 | |
| 290 | N | A | -0.9929 | |
| 291 | F | A | 0.0000 | |
| 292 | I | A | 0.0000 | |
| 293 | W | A | 0.0000 | |
| 294 | V | A | -0.1761 | |
| 295 | V | A | 0.0000 | |
| 296 | R | A | -1.3898 | |
| 297 | F | A | -1.5913 | |
| 298 | P | A | -1.8552 | |
| 299 | K | A | -2.7385 | |
| 300 | G | A | -2.4257 | |
| 301 | E | A | -3.1020 | |
| 302 | K | A | -3.0797 | |
| 303 | Q | A | -2.7213 | |
| 304 | N | A | -2.5848 | |
| 305 | L | A | -1.9562 | |
| 306 | E | A | -2.9711 | |
| 307 | E | A | -3.1637 | |
| 308 | T | A | -2.3433 | |
| 309 | L | A | 0.0000 | |
| 310 | P | A | -1.6820 | |
| 311 | Q | A | -2.3443 | |
| 312 | G | A | -1.9559 | |
| 313 | F | A | 0.0000 | |
| 314 | L | A | -1.6267 | |
| 315 | E | A | -2.7873 | |
| 316 | R | A | -2.7244 | |
| 317 | V | A | 0.0000 | |
| 318 | G | A | -2.0543 | |
| 319 | N | A | -1.9395 | |
| 320 | R | A | -1.4300 | |
| 321 | G | A | -0.9095 | |
| 322 | I | A | 0.1798 | |
| 323 | I | A | 0.4648 | |
| 324 | V | A | -0.1113 | |
| 325 | E | A | -1.2955 | |
| 326 | W | A | -0.0389 | |
| 327 | A | A | 0.0000 | |
| 328 | P | A | -0.1649 | |
| 329 | Q | A | -0.3439 | |
| 330 | A | A | -0.6011 | |
| 331 | K | A | -0.7468 | |
| 332 | I | A | 0.0000 | |
| 333 | L | A | 0.0000 | |
| 334 | T | A | -0.3886 | |
| 335 | H | A | -0.7948 | |
| 336 | S | A | -1.2951 | |
| 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 | 0.0000 | |
| 345 | C | A | 0.0000 | |
| 346 | G | A | -0.1263 | |
| 347 | W | A | 0.0000 | |
| 348 | N | A | -0.5026 | |
| 349 | S | A | 0.0000 | |
| 350 | I | A | 0.0000 | |
| 351 | S | A | 0.0000 | |
| 352 | E | A | -0.5058 | |
| 353 | S | A | 0.0000 | |
| 354 | I | A | 0.0000 | |
| 355 | E | A | -0.8385 | |
| 356 | F | A | -0.3569 | |
| 357 | G | A | -1.1296 | |
| 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 | 0.2629 | |
| 367 | L | A | 1.1956 | |
| 368 | D | A | 0.4833 | |
| 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 | 0.6123 | |
| 378 | E | A | -0.2214 | |
| 379 | I | A | -0.0370 | |
| 380 | G | A | -0.3120 | |
| 381 | V | A | 0.0000 | |
| 382 | A | A | 0.0000 | |
| 383 | L | A | 0.3542 | |
| 384 | E | A | 0.4454 | |
| 385 | V | A | 0.0000 | |
| 386 | V | A | 1.0101 | |
| 387 | R | A | -0.8072 | |
| 388 | D | A | -1.7130 | |
| 389 | D | A | -3.1355 | |
| 390 | N | A | -2.6165 | |
| 391 | G | A | -1.7463 | |
| 392 | S | A | -1.2944 | |
| 393 | L | A | 0.0000 | |
| 394 | H | A | -1.4363 | |
| 395 | S | A | -1.3795 | |
| 396 | K | A | -2.0608 | |
| 397 | E | A | -1.5345 | |
| 398 | I | A | 0.0000 | |
| 399 | A | A | 0.0000 | |
| 400 | S | A | -1.3654 | |
| 401 | V | A | -0.7390 | |
| 402 | I | A | 0.0000 | |
| 403 | K | A | -1.1827 | |
| 404 | D | A | -1.7783 | |
| 405 | V | A | 0.0000 | |
| 406 | T | A | 0.0000 | |
| 407 | I | A | 0.6616 | |
| 408 | G | A | -1.2850 | |
| 409 | E | A | -2.4575 | |
| 410 | S | A | -2.0538 | |
| 411 | S | A | 0.0000 | |
| 412 | E | A | -2.7959 | |
| 413 | N | A | -3.0458 | |
| 414 | M | A | 0.0000 | |
| 415 | R | A | -2.2995 | |
| 416 | S | A | -2.4071 | |
| 417 | K | A | -2.4853 | |
| 418 | V | A | 0.0000 | |
| 419 | R | A | -2.7064 | |
| 420 | N | A | -2.0532 | |
| 421 | L | A | 0.0000 | |
| 422 | G | A | 0.0000 | |
| 423 | M | A | -1.2855 | |
| 424 | N | A | -2.2998 | |
| 425 | L | A | 0.0000 | |
| 426 | R | A | -1.4831 | |
| 427 | T | A | -1.3103 | |
| 428 | K | A | -2.4900 | |
| 429 | S | A | 0.0000 | |
| 430 | V | A | -0.2871 | |
| 431 | E | A | -2.0438 | |
| 432 | D | A | -1.4212 | |
| 433 | M | A | 0.0000 | |
| 434 | D | A | -2.0108 | |
| 435 | A | A | -1.4656 | |
| 436 | T | A | 0.0000 | |
| 437 | V | A | 0.0000 | |
| 438 | E | A | -2.9326 | |
| 439 | E | A | -2.0908 | |
| 440 | L | A | 0.0000 | |
| 441 | R | A | -2.7104 | |
| 442 | Q | A | -2.9384 | |
| 443 | L | A | -1.8874 | |
| 444 | V | A | 0.0000 | |
| 445 | G | A | -2.6064 | |
| 446 | K | A | -3.2606 | |
| 447 | S | A | -2.8256 | |
| 448 | K | A | -3.5806 | |
| 449 | S | A | -2.9718 | |
| 450 | K | A | -3.5258 | |
| 451 | N | A | -3.1819 | |
| 452 | G | A | -2.0786 |
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 | -0.7988 | 3.0247 | View | CSV | PDB |
| 4.5 | -0.8824 | 2.9216 | View | CSV | PDB |
| 5.0 | -0.9861 | 2.7734 | View | CSV | PDB |
| 5.5 | -1.0902 | 2.6051 | View | CSV | PDB |
| 6.0 | -1.1744 | 2.4427 | View | CSV | PDB |
| 6.5 | -1.2237 | 2.3128 | View | CSV | PDB |
| 7.0 | -1.236 | 2.2782 | View | CSV | PDB |
| 7.5 | -1.2213 | 2.2901 | View | CSV | PDB |
| 8.0 | -1.1913 | 2.2947 | View | CSV | PDB |
| 8.5 | -1.1511 | 2.3486 | View | CSV | PDB |
| 9.0 | -1.1008 | 2.471 | 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