| Chain sequence(s) | MYTRSRRTRVLMFPWLAHGHISPFLQLAKSLAKRNFVTYICSSKINLNSIKKNLSTKESISIKLVELLIPTTPELPPHYHTTNGLPPHLMGPLKKTLDTVRPAFATLLSTLRPDLLIYDFLQPWAPEEAASRNIPAVLFYTTSAATASLTANLFVYSSLEYPFPAIYFTEKEYTAFSRMKNNDDERVGDCVRRSCDVVLIKSFREMEGKYIDFLSVLTGKKYVPVGPLVPRAPADEADRKRHHFVEWLDEKGTRTTVFASFGSEYFLSEKEIEEIAHGLEMSGVNFIWVVRFPLSERAYKIEERLPLGFVERVRGRGMVVEGWAPQRVILSHRSVGGFVSHCGWSSVMEGLYSGVPIIAVPMQLDQPLNARVMAEVGVGEEVARSGEEGSLERGEVARVVRKLVVEESGEPVRRRAAEMSERMRRKGEEEIDGVVEEMVRLCWKRERMNLESEDSMTMLNRMIEENEGERRLSEYA 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 (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:41)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5e7eb16762b428/tmp/folded.pdb (00:11:41)
[INFO] Main: Simulation completed successfully. (00:20:19)
|
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 | 1.4272 | |
| 2 | Y | A | 1.2455 | |
| 3 | T | A | -0.3438 | |
| 4 | R | A | -2.1195 | |
| 5 | S | A | -2.2783 | |
| 6 | R | A | -3.2347 | |
| 7 | R | A | -2.9372 | |
| 8 | T | A | -1.3489 | |
| 9 | R | A | -1.3265 | |
| 10 | V | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | 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 | H | A | -0.8956 | |
| 19 | G | A | -0.8599 | |
| 20 | H | A | -0.4210 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.4864 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | Q | A | -0.5760 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.7572 | |
| 30 | S | A | -1.3165 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -1.4215 | |
| 33 | K | A | -2.2685 | |
| 34 | R | A | -2.0892 | |
| 35 | N | A | -2.5787 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.8431 | |
| 38 | T | A | 0.0000 | |
| 39 | Y | A | -0.1917 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | K | A | -1.3821 | |
| 45 | I | A | -0.6592 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | N | A | -2.0811 | |
| 49 | S | A | -1.5293 | |
| 50 | I | A | 0.0000 | |
| 51 | K | A | -3.1289 | |
| 52 | K | A | -3.2110 | |
| 53 | N | A | -2.6838 | |
| 54 | L | A | -1.8208 | |
| 55 | S | A | -1.3098 | |
| 56 | T | A | -0.7138 | |
| 57 | K | A | -1.2930 | |
| 58 | E | A | -1.0150 | |
| 59 | S | A | -0.2125 | |
| 60 | I | A | 1.1872 | |
| 61 | S | A | 0.0000 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.5883 | |
| 64 | L | A | -0.7758 | |
| 65 | V | A | -0.5596 | |
| 66 | E | A | -1.6031 | |
| 67 | L | A | 0.0000 | |
| 68 | L | A | 0.8509 | |
| 69 | I | A | 0.0000 | |
| 70 | P | A | 0.2040 | |
| 71 | T | A | -0.3914 | |
| 72 | T | A | -0.8474 | |
| 73 | P | A | -1.1817 | |
| 74 | E | A | -1.9707 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.8974 | |
| 77 | P | A | -0.6394 | |
| 78 | H | A | -0.9731 | |
| 79 | Y | A | -0.5361 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.6585 | |
| 83 | N | A | -1.0771 | |
| 84 | G | A | -0.3989 | |
| 85 | L | A | -0.5464 | |
| 86 | P | A | -0.4699 | |
| 87 | P | A | -0.6615 | |
| 88 | H | A | -1.0881 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -0.6378 | |
| 91 | G | A | -1.1711 | |
| 92 | P | A | -1.1726 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | 0.0000 | |
| 95 | K | A | -1.9080 | |
| 96 | T | A | -1.2452 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -1.6259 | |
| 99 | T | A | -1.3188 | |
| 100 | V | A | 0.0000 | |
| 101 | R | A | -2.0689 | |
| 102 | P | A | -1.1721 | |
| 103 | A | A | -0.3907 | |
| 104 | F | A | 0.0000 | |
| 105 | A | A | -0.7977 | |
| 106 | T | A | -0.4909 | |
| 107 | L | A | -0.3173 | |
| 108 | L | A | 0.0000 | |
| 109 | S | A | -0.6798 | |
| 110 | T | A | -0.4988 | |
| 111 | L | A | -0.6934 | |
| 112 | R | A | -2.0138 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | 0.0000 | |
| 115 | L | A | 0.0000 | |
| 116 | L | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | 0.1829 | |
| 121 | L | A | 0.0000 | |
| 122 | Q | A | 0.0000 | |
| 123 | P | A | -1.0957 | |
| 124 | W | A | -1.0540 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -1.7188 | |
| 128 | E | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -1.2233 | |
| 131 | S | A | -1.1297 | |
| 132 | R | A | -1.5788 | |
| 133 | N | A | -2.0162 | |
| 134 | I | A | 0.0000 | |
| 135 | P | A | -0.8040 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | L | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | Y | A | 0.0000 | |
| 141 | T | A | 0.0000 | |
| 142 | T | A | -0.1441 | |
| 143 | S | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | T | A | 0.0000 | |
| 147 | A | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | L | A | 0.0000 | |
| 150 | T | A | 0.4507 | |
| 151 | A | A | 0.5002 | |
| 152 | N | A | 0.0000 | |
| 153 | L | A | 0.6074 | |
| 154 | F | A | 0.3468 | |
| 155 | V | A | 0.6066 | |
| 156 | Y | A | 0.6030 | |
| 157 | S | A | 0.2089 | |
| 158 | S | A | -0.0481 | |
| 159 | L | A | 0.0134 | |
| 160 | E | A | -1.3923 | |
| 161 | Y | A | -0.4003 | |
| 162 | P | A | -0.4126 | |
| 163 | F | A | -0.1386 | |
| 164 | P | A | -0.0732 | |
| 165 | A | A | 0.0603 | |
| 166 | I | A | 0.0000 | |
| 167 | Y | A | 0.9545 | |
| 168 | F | A | -0.0216 | |
| 169 | T | A | -1.1008 | |
| 170 | E | A | -2.4073 | |
| 171 | K | A | -3.0290 | |
| 172 | E | A | -1.4835 | |
| 173 | Y | A | -0.8016 | |
| 174 | T | A | -1.3775 | |
| 175 | A | A | -1.1294 | |
| 176 | F | A | -0.8449 | |
| 177 | S | A | -1.4421 | |
| 178 | R | A | -2.2646 | |
| 179 | M | A | -1.2008 | |
| 180 | K | A | -1.6349 | |
| 181 | N | A | -2.5607 | |
| 182 | N | A | -2.7831 | |
| 183 | D | A | -2.0140 | |
| 184 | D | A | -1.7901 | |
| 185 | E | A | -2.4406 | |
| 186 | R | A | -1.8223 | |
| 187 | V | A | -1.0032 | |
| 188 | G | A | -1.4344 | |
| 189 | D | A | -2.0511 | |
| 190 | C | A | 0.0000 | |
| 191 | V | A | 0.0000 | |
| 192 | R | A | -2.6030 | |
| 193 | R | A | -2.1347 | |
| 194 | S | A | 0.0000 | |
| 195 | C | A | -0.9153 | |
| 196 | D | A | -1.5400 | |
| 197 | V | A | 0.0000 | |
| 198 | V | A | 0.0000 | |
| 199 | L | A | 0.0000 | |
| 200 | I | A | 0.0000 | |
| 201 | K | A | 0.0000 | |
| 202 | S | A | 0.0000 | |
| 203 | F | A | 0.0000 | |
| 204 | R | A | -2.6067 | |
| 205 | E | A | -2.8240 | |
| 206 | M | A | 0.0000 | |
| 207 | E | A | 0.0000 | |
| 208 | G | A | -2.0941 | |
| 209 | K | A | -2.2678 | |
| 210 | Y | A | 0.0000 | |
| 211 | I | A | 0.0000 | |
| 212 | D | A | -1.3994 | |
| 213 | F | A | -0.0814 | |
| 214 | L | A | 0.0000 | |
| 215 | S | A | -0.3163 | |
| 216 | V | A | 1.2449 | |
| 217 | L | A | 1.0084 | |
| 218 | T | A | -0.0944 | |
| 219 | G | A | -0.6038 | |
| 220 | K | A | -1.4143 | |
| 221 | K | A | -1.8123 | |
| 222 | Y | A | 0.0000 | |
| 223 | V | A | 0.0000 | |
| 224 | P | A | 0.0000 | |
| 225 | V | A | 0.0000 | |
| 226 | G | A | 0.0000 | |
| 227 | P | A | 0.0000 | |
| 228 | L | A | 0.0000 | |
| 229 | V | A | -0.5227 | |
| 230 | P | A | -1.1790 | |
| 231 | R | A | -1.8814 | |
| 232 | A | A | -1.6397 | |
| 233 | P | A | -1.8745 | |
| 234 | A | A | -1.9298 | |
| 235 | D | A | -3.4170 | |
| 236 | E | A | -4.0269 | |
| 237 | A | A | -3.3462 | |
| 238 | D | A | -3.9110 | |
| 239 | R | A | -4.2485 | |
| 240 | K | A | -4.6990 | |
| 241 | R | A | -4.1756 | |
| 242 | H | A | -2.9328 | |
| 243 | H | A | -2.5677 | |
| 244 | F | A | 0.0000 | |
| 245 | V | A | 0.0000 | |
| 246 | E | A | -3.5386 | |
| 247 | W | A | -1.9539 | |
| 248 | L | A | 0.0000 | |
| 249 | D | A | -2.6182 | |
| 250 | E | A | -2.7926 | |
| 251 | K | A | -2.1384 | |
| 252 | G | A | -1.4582 | |
| 253 | T | A | -1.3921 | |
| 254 | R | A | -1.0088 | |
| 255 | T | A | -0.6454 | |
| 256 | T | A | 0.0000 | |
| 257 | V | A | 0.0000 | |
| 258 | F | A | 0.0000 | |
| 259 | A | A | 0.0000 | |
| 260 | S | A | 0.0000 | |
| 261 | F | A | 0.0000 | |
| 262 | G | A | -0.3102 | |
| 263 | S | A | -0.6127 | |
| 264 | E | A | -1.0842 | |
| 265 | Y | A | -0.0875 | |
| 266 | F | A | 0.3070 | |
| 267 | L | A | -0.4100 | |
| 268 | S | A | -1.4214 | |
| 269 | E | A | -2.9132 | |
| 270 | K | A | -3.1202 | |
| 271 | E | A | -2.0605 | |
| 272 | I | A | 0.0000 | |
| 273 | E | A | -2.1286 | |
| 274 | E | A | -2.0207 | |
| 275 | I | A | 0.0000 | |
| 276 | A | A | 0.0000 | |
| 277 | H | A | -0.7310 | |
| 278 | G | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | E | A | -0.5291 | |
| 281 | M | A | -0.3035 | |
| 282 | S | A | 0.0000 | |
| 283 | G | A | -0.5343 | |
| 284 | V | A | 0.0000 | |
| 285 | N | A | -0.9121 | |
| 286 | F | A | 0.0000 | |
| 287 | I | A | 0.0000 | |
| 288 | W | A | 0.0000 | |
| 289 | V | A | 0.0000 | |
| 290 | V | A | 0.0000 | |
| 291 | R | A | -0.5747 | |
| 292 | F | A | -0.2887 | |
| 293 | P | A | 0.0138 | |
| 294 | L | A | 0.5634 | |
| 295 | S | A | -0.1931 | |
| 296 | E | A | -1.1059 | |
| 297 | R | A | -1.6445 | |
| 298 | A | A | -0.6296 | |
| 299 | Y | A | -0.9626 | |
| 300 | K | A | -2.7308 | |
| 301 | I | A | -2.2105 | |
| 302 | E | A | -2.7842 | |
| 303 | E | A | -2.6794 | |
| 304 | R | A | -1.9153 | |
| 305 | L | A | 0.0000 | |
| 306 | P | A | -0.3870 | |
| 307 | L | A | 0.4153 | |
| 308 | G | A | -0.6531 | |
| 309 | F | A | 0.0000 | |
| 310 | V | A | -1.5347 | |
| 311 | E | A | -2.9246 | |
| 312 | R | A | -2.5867 | |
| 313 | V | A | 0.0000 | |
| 314 | R | A | -3.0498 | |
| 315 | G | A | -2.1009 | |
| 316 | R | A | -1.4790 | |
| 317 | G | A | -1.1859 | |
| 318 | M | A | -0.1299 | |
| 319 | V | A | -0.1665 | |
| 320 | V | A | -0.1374 | |
| 321 | E | A | -1.2592 | |
| 322 | G | A | -0.3288 | |
| 323 | W | A | 0.6692 | |
| 324 | A | A | 0.0000 | |
| 325 | P | A | 0.0000 | |
| 326 | Q | A | -0.1400 | |
| 327 | R | A | -0.6334 | |
| 328 | V | A | -0.6412 | |
| 329 | I | A | 0.0000 | |
| 330 | L | A | 0.0000 | |
| 331 | S | A | -0.5871 | |
| 332 | H | A | -1.0955 | |
| 333 | R | A | -1.9365 | |
| 334 | S | A | 0.0000 | |
| 335 | V | A | 0.0000 | |
| 336 | G | A | 0.0000 | |
| 337 | G | A | 0.0000 | |
| 338 | F | A | 0.0000 | |
| 339 | V | A | 0.0000 | |
| 340 | S | A | 0.0000 | |
| 341 | H | A | 0.0000 | |
| 342 | C | A | 0.0000 | |
| 343 | G | A | -0.1952 | |
| 344 | W | A | 0.0000 | |
| 345 | S | A | -0.2062 | |
| 346 | S | A | 0.0000 | |
| 347 | V | A | 0.0000 | |
| 348 | M | A | 0.0000 | |
| 349 | E | A | -0.3527 | |
| 350 | G | A | 0.0000 | |
| 351 | L | A | 0.0000 | |
| 352 | Y | A | -0.6240 | |
| 353 | S | A | -0.5200 | |
| 354 | G | A | 0.0000 | |
| 355 | V | A | 0.0000 | |
| 356 | P | A | 0.0000 | |
| 357 | I | A | 0.0000 | |
| 358 | I | A | 0.0000 | |
| 359 | A | A | 0.0000 | |
| 360 | V | A | 0.0000 | |
| 361 | P | A | -0.2702 | |
| 362 | M | A | 0.1032 | |
| 363 | Q | A | -0.0316 | |
| 364 | L | A | 0.1252 | |
| 365 | D | A | -0.0432 | |
| 366 | Q | A | 0.0000 | |
| 367 | P | A | 0.0000 | |
| 368 | L | A | 0.0000 | |
| 369 | N | A | 0.0000 | |
| 370 | A | A | 0.0000 | |
| 371 | R | A | 0.0000 | |
| 372 | V | A | 0.0000 | |
| 373 | M | A | 0.0000 | |
| 374 | A | A | -0.6903 | |
| 375 | E | A | -0.9199 | |
| 376 | V | A | 0.0000 | |
| 377 | G | A | -0.9978 | |
| 378 | V | A | 0.0000 | |
| 379 | G | A | 0.0000 | |
| 380 | E | A | -0.8357 | |
| 381 | E | A | -1.1749 | |
| 382 | V | A | 0.0000 | |
| 383 | A | A | -0.9406 | |
| 384 | R | A | -1.9148 | |
| 385 | S | A | -1.7761 | |
| 386 | G | A | -2.3128 | |
| 387 | E | A | -3.2895 | |
| 388 | E | A | -3.2792 | |
| 389 | G | A | -2.4736 | |
| 390 | S | A | -1.9977 | |
| 391 | L | A | 0.0000 | |
| 392 | E | A | -2.1323 | |
| 393 | R | A | -1.7026 | |
| 394 | G | A | -1.3246 | |
| 395 | E | A | -1.7231 | |
| 396 | V | A | 0.0000 | |
| 397 | A | A | 0.0000 | |
| 398 | R | A | -2.1684 | |
| 399 | V | A | 0.0000 | |
| 400 | V | A | 0.0000 | |
| 401 | R | A | -2.1500 | |
| 402 | K | A | -2.0658 | |
| 403 | L | A | 0.0000 | |
| 404 | V | A | 0.0000 | |
| 405 | V | A | -0.3478 | |
| 406 | E | A | -2.6470 | |
| 407 | E | A | -2.8149 | |
| 408 | S | A | -1.8530 | |
| 409 | G | A | 0.0000 | |
| 410 | E | A | -2.0511 | |
| 411 | P | A | -1.7264 | |
| 412 | V | A | -1.4703 | |
| 413 | R | A | -2.1074 | |
| 414 | R | A | -3.0286 | |
| 415 | R | A | -2.7471 | |
| 416 | A | A | 0.0000 | |
| 417 | A | A | -1.9853 | |
| 418 | E | A | -2.6702 | |
| 419 | M | A | 0.0000 | |
| 420 | S | A | 0.0000 | |
| 421 | E | A | -3.0377 | |
| 422 | R | A | -3.1969 | |
| 423 | M | A | 0.0000 | |
| 424 | R | A | -3.6015 | |
| 425 | R | A | -4.2090 | |
| 426 | K | A | -4.1079 | |
| 427 | G | A | -3.4515 | |
| 428 | E | A | -4.0892 | |
| 429 | E | A | -3.9513 | |
| 430 | E | A | -2.6067 | |
| 431 | I | A | 0.0000 | |
| 432 | D | A | -3.3094 | |
| 433 | G | A | -2.2865 | |
| 434 | V | A | 0.0000 | |
| 435 | V | A | -1.4525 | |
| 436 | E | A | -1.9432 | |
| 437 | E | A | 0.0000 | |
| 438 | M | A | 0.0000 | |
| 439 | V | A | 0.6275 | |
| 440 | R | A | -0.5414 | |
| 441 | L | A | 0.0000 | |
| 442 | C | A | -0.1455 | |
| 443 | W | A | -0.1423 | |
| 444 | K | A | -1.2700 | |
| 445 | R | A | -1.5635 | |
| 446 | E | A | -2.3218 | |
| 447 | R | A | -2.5482 | |
| 448 | M | A | -1.6035 | |
| 449 | N | A | -2.1912 | |
| 450 | L | A | -1.7661 | |
| 451 | E | A | -2.9122 | |
| 452 | S | A | -2.1186 | |
| 453 | E | A | -2.6319 | |
| 454 | D | A | -2.5907 | |
| 455 | S | A | -1.4547 | |
| 456 | M | A | -0.6205 | |
| 457 | T | A | -1.0854 | |
| 458 | M | A | -0.0919 | |
| 459 | L | A | -0.2561 | |
| 460 | N | A | -1.7527 | |
| 461 | R | A | -2.5370 | |
| 462 | M | A | -1.1849 | |
| 463 | I | A | -1.3862 | |
| 464 | E | A | -3.9102 | |
| 465 | E | A | -4.2640 | |
| 466 | N | A | -3.9856 | |
| 467 | E | A | -4.0567 | |
| 468 | G | A | -3.5909 | |
| 469 | E | A | -4.3747 | |
| 470 | R | A | -4.5759 | |
| 471 | R | A | -3.3717 | |
| 472 | L | A | -1.0783 | |
| 473 | S | A | -1.7289 | |
| 474 | E | A | -2.0845 | |
| 475 | Y | A | 0.2637 | |
| 476 | A | A | 0.2213 |
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 | -0.9571 | 3.0818 | View | CSV | PDB |
| 4.5 | -1.0335 | 3.0349 | View | CSV | PDB |
| 5.0 | -1.1352 | 2.9616 | View | CSV | PDB |
| 5.5 | -1.2434 | 2.8737 | View | CSV | PDB |
| 6.0 | -1.3384 | 2.785 | View | CSV | PDB |
| 6.5 | -1.403 | 2.7096 | View | CSV | PDB |
| 7.0 | -1.4294 | 2.6599 | View | CSV | PDB |
| 7.5 | -1.4257 | 2.6357 | View | CSV | PDB |
| 8.0 | -1.4057 | 2.6264 | View | CSV | PDB |
| 8.5 | -1.3773 | 2.6232 | View | CSV | PDB |
| 9.0 | -1.343 | 2.6222 | 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