| Chain sequence(s) | MSGVRPPIMNGPMHPRPLVALLDGRDCTVEMPILKDVATVAFCDAQSTQEIHEKVLNEAVGALMYHTITLTREDLEKFKALRIIVRIGSGFDNIDIKSAGDLGIAVCNVPAASVEETADSTLCHILNLYRRTTWLHQALREGTRVQSVEQIREVASGAARIRGETLGIIGLGRVGQAVALRAKAFGFNVLFYDPYLSDGIERALGLQRVSTLQDLLFHSDCVTLHCGLNEHNHHLINDFTVKQMRQGAFLVNTARGGLVDEKALAQALKEGRIRGAALDVHESEPFSFSQGPLKDAPNLICTPHAAWYSEQASIEMREEAAREIRRAITGRIPDSLKNCVNKDHLTAATHWASMDPAVVHPELNGAAYSRYPPGVVSVAPTGIPAAVEGIVPSAMSLSHGLPPVAHPPHAPSPGQTVKPEADRDHTTDQL 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:12:58)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5b65275d4df958/tmp/folded.pdb (00:12:58)
[INFO] Main: Simulation completed successfully. (00:19:19)
|
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 | 0.8645 | |
| 2 | S | A | 0.4365 | |
| 3 | G | A | 0.3818 | |
| 4 | V | A | 1.1702 | |
| 5 | R | A | -0.1691 | |
| 6 | P | A | 0.3137 | |
| 7 | P | A | 0.5090 | |
| 8 | I | A | 1.4233 | |
| 9 | M | A | 0.9735 | |
| 10 | N | A | -0.5126 | |
| 11 | G | A | -0.3819 | |
| 12 | P | A | -0.2980 | |
| 13 | M | A | -0.1197 | |
| 14 | H | A | -1.0695 | |
| 15 | P | A | -1.3992 | |
| 16 | R | A | -2.4335 | |
| 17 | P | A | -1.0699 | |
| 18 | L | A | 0.0000 | |
| 19 | V | A | 0.0000 | |
| 20 | A | A | 0.0000 | |
| 21 | L | A | 0.0000 | |
| 22 | L | A | 0.0000 | |
| 23 | D | A | -1.6188 | |
| 24 | G | A | -1.6983 | |
| 25 | R | A | -2.4916 | |
| 26 | D | A | -1.8478 | |
| 27 | C | A | -0.4297 | |
| 28 | T | A | -0.3039 | |
| 29 | V | A | -0.0812 | |
| 30 | E | A | 0.0000 | |
| 31 | M | A | -0.5150 | |
| 32 | P | A | -0.7045 | |
| 33 | I | A | -0.8208 | |
| 34 | L | A | 0.0000 | |
| 35 | K | A | -2.6019 | |
| 36 | D | A | -2.7341 | |
| 37 | V | A | -1.5538 | |
| 38 | A | A | 0.0000 | |
| 39 | T | A | -1.1284 | |
| 40 | V | A | 0.0945 | |
| 41 | A | A | 0.4473 | |
| 42 | F | A | 0.5254 | |
| 43 | C | A | -1.1644 | |
| 44 | D | A | -2.6928 | |
| 45 | A | A | 0.0000 | |
| 46 | Q | A | -2.3123 | |
| 47 | S | A | -1.8945 | |
| 48 | T | A | -2.0386 | |
| 49 | Q | A | -2.6846 | |
| 50 | E | A | -3.4522 | |
| 51 | I | A | 0.0000 | |
| 52 | H | A | -3.0021 | |
| 53 | E | A | -3.9648 | |
| 54 | K | A | -3.4493 | |
| 55 | V | A | 0.0000 | |
| 56 | L | A | -3.2347 | |
| 57 | N | A | -3.9299 | |
| 58 | E | A | -3.3184 | |
| 59 | A | A | 0.0000 | |
| 60 | V | A | -0.8751 | |
| 61 | G | A | 0.0000 | |
| 62 | A | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | M | A | 0.0000 | |
| 65 | Y | A | -0.0116 | |
| 66 | H | A | -0.5546 | |
| 67 | T | A | -0.7220 | |
| 68 | I | A | 0.0000 | |
| 69 | T | A | -0.4997 | |
| 70 | L | A | 0.0000 | |
| 71 | T | A | -1.6419 | |
| 72 | R | A | -3.0359 | |
| 73 | E | A | -3.4369 | |
| 74 | D | A | -2.7424 | |
| 75 | L | A | 0.0000 | |
| 76 | E | A | -3.7506 | |
| 77 | K | A | -3.8289 | |
| 78 | F | A | 0.0000 | |
| 79 | K | A | -3.4504 | |
| 80 | A | A | -2.0068 | |
| 81 | L | A | 0.0000 | |
| 82 | R | A | -0.5029 | |
| 83 | I | A | 0.0000 | |
| 84 | I | A | 0.0000 | |
| 85 | V | A | 0.0000 | |
| 86 | R | A | 0.0000 | |
| 87 | I | A | 0.0000 | |
| 88 | G | A | -0.1185 | |
| 89 | S | A | -0.3074 | |
| 90 | G | A | -0.2069 | |
| 91 | F | A | 0.0835 | |
| 92 | D | A | -1.0114 | |
| 93 | N | A | 0.0000 | |
| 94 | I | A | 0.0000 | |
| 95 | D | A | -1.4406 | |
| 96 | I | A | -0.9785 | |
| 97 | K | A | -2.0346 | |
| 98 | S | A | 0.0000 | |
| 99 | A | A | 0.0000 | |
| 100 | G | A | 0.0000 | |
| 101 | D | A | -1.7092 | |
| 102 | L | A | -1.2534 | |
| 103 | G | A | -0.6189 | |
| 104 | I | A | 0.0000 | |
| 105 | A | A | 0.0000 | |
| 106 | V | A | 0.0000 | |
| 107 | C | A | 0.0000 | |
| 108 | N | A | 0.0000 | |
| 109 | V | A | 0.0000 | |
| 110 | P | A | -0.5283 | |
| 111 | A | A | -0.8454 | |
| 112 | A | A | -0.8917 | |
| 113 | S | A | -1.1567 | |
| 114 | V | A | 0.0000 | |
| 115 | E | A | -2.6599 | |
| 116 | E | A | -1.6145 | |
| 117 | T | A | -1.0726 | |
| 118 | A | A | 0.0000 | |
| 119 | D | A | -2.0579 | |
| 120 | S | A | -0.7216 | |
| 121 | T | A | 0.0000 | |
| 122 | L | A | 0.0000 | |
| 123 | C | A | 0.2345 | |
| 124 | H | A | 0.0000 | |
| 125 | I | A | 0.0000 | |
| 126 | L | A | 0.0630 | |
| 127 | N | A | -0.4480 | |
| 128 | L | A | 0.0000 | |
| 129 | Y | A | 0.0000 | |
| 130 | R | A | -1.8630 | |
| 131 | R | A | -1.1837 | |
| 132 | T | A | -0.8727 | |
| 133 | T | A | -0.7987 | |
| 134 | W | A | -0.7575 | |
| 135 | L | A | -0.6159 | |
| 136 | H | A | -1.6022 | |
| 137 | Q | A | -2.0924 | |
| 138 | A | A | -1.4905 | |
| 139 | L | A | -1.1727 | |
| 140 | R | A | -2.9712 | |
| 141 | E | A | -3.0782 | |
| 142 | G | A | -2.0505 | |
| 143 | T | A | -1.7510 | |
| 144 | R | A | -2.0537 | |
| 145 | V | A | -0.9883 | |
| 146 | Q | A | -1.1965 | |
| 147 | S | A | -0.7590 | |
| 148 | V | A | 0.2947 | |
| 149 | E | A | -1.9813 | |
| 150 | Q | A | -1.8142 | |
| 151 | I | A | -0.4366 | |
| 152 | R | A | -2.3302 | |
| 153 | E | A | -2.5706 | |
| 154 | V | A | -1.0135 | |
| 155 | A | A | -1.2540 | |
| 156 | S | A | -1.4457 | |
| 157 | G | A | -1.3698 | |
| 158 | A | A | -1.3005 | |
| 159 | A | A | -1.5379 | |
| 160 | R | A | -2.5623 | |
| 161 | I | A | -1.8982 | |
| 162 | R | A | -2.6871 | |
| 163 | G | A | -2.0162 | |
| 164 | E | A | -1.7877 | |
| 165 | T | A | -1.2435 | |
| 166 | L | A | 0.0000 | |
| 167 | G | A | 0.0000 | |
| 168 | I | A | 0.0000 | |
| 169 | I | A | 0.0000 | |
| 170 | G | A | 0.0000 | |
| 171 | L | A | 0.0000 | |
| 172 | G | A | -0.9371 | |
| 173 | R | A | -2.1568 | |
| 174 | V | A | -1.3906 | |
| 175 | G | A | 0.0000 | |
| 176 | Q | A | -0.6442 | |
| 177 | A | A | -0.8911 | |
| 178 | V | A | 0.0000 | |
| 179 | A | A | 0.0000 | |
| 180 | L | A | 0.9660 | |
| 181 | R | A | -0.1076 | |
| 182 | A | A | 0.0000 | |
| 183 | K | A | -0.8501 | |
| 184 | A | A | -0.0272 | |
| 185 | F | A | -0.0718 | |
| 186 | G | A | -1.3905 | |
| 187 | F | A | 0.0000 | |
| 188 | N | A | -1.9658 | |
| 189 | V | A | 0.0000 | |
| 190 | L | A | 0.0000 | |
| 191 | F | A | 0.0000 | |
| 192 | Y | A | -0.0841 | |
| 193 | D | A | 0.0000 | |
| 194 | P | A | 0.3371 | |
| 195 | Y | A | 1.1633 | |
| 196 | L | A | 0.5022 | |
| 197 | S | A | -0.5818 | |
| 198 | D | A | -1.9790 | |
| 199 | G | A | -1.5448 | |
| 200 | I | A | -1.0184 | |
| 201 | E | A | -1.7339 | |
| 202 | R | A | -2.3644 | |
| 203 | A | A | -0.7672 | |
| 204 | L | A | -0.3589 | |
| 205 | G | A | -1.1551 | |
| 206 | L | A | -1.2705 | |
| 207 | Q | A | -1.7948 | |
| 208 | R | A | -1.4786 | |
| 209 | V | A | -0.7547 | |
| 210 | S | A | -0.4765 | |
| 211 | T | A | -0.5611 | |
| 212 | L | A | -0.2140 | |
| 213 | Q | A | -0.8773 | |
| 214 | D | A | -0.8031 | |
| 215 | L | A | 0.0000 | |
| 216 | L | A | 0.0000 | |
| 217 | F | A | 0.2365 | |
| 218 | H | A | -0.4548 | |
| 219 | S | A | 0.0000 | |
| 220 | D | A | -0.9358 | |
| 221 | C | A | 0.0000 | |
| 222 | V | A | 0.0000 | |
| 223 | T | A | 0.0000 | |
| 224 | L | A | 0.0000 | |
| 225 | H | A | -0.4266 | |
| 226 | C | A | -0.4096 | |
| 227 | G | A | -0.7057 | |
| 228 | L | A | -1.1275 | |
| 229 | N | A | -2.1552 | |
| 230 | E | A | -2.8821 | |
| 231 | H | A | -2.2723 | |
| 232 | N | A | 0.0000 | |
| 233 | H | A | -1.9844 | |
| 234 | H | A | -1.2066 | |
| 235 | L | A | -0.4142 | |
| 236 | I | A | 0.0000 | |
| 237 | N | A | -1.2927 | |
| 238 | D | A | -1.8767 | |
| 239 | F | A | 0.4225 | |
| 240 | T | A | 0.0000 | |
| 241 | V | A | 0.0000 | |
| 242 | K | A | -1.8732 | |
| 243 | Q | A | -1.0052 | |
| 244 | M | A | 0.0000 | |
| 245 | R | A | -1.5720 | |
| 246 | Q | A | -2.0988 | |
| 247 | G | A | -1.7772 | |
| 248 | A | A | 0.0000 | |
| 249 | F | A | 0.0000 | |
| 250 | L | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | N | A | 0.0000 | |
| 253 | T | A | 0.0000 | |
| 254 | A | A | -0.1711 | |
| 255 | R | A | -0.7473 | |
| 256 | G | A | 0.0000 | |
| 257 | G | A | -1.0446 | |
| 258 | L | A | 0.0000 | |
| 259 | V | A | 0.0000 | |
| 260 | D | A | -1.6512 | |
| 261 | E | A | 0.0000 | |
| 262 | K | A | -2.4532 | |
| 263 | A | A | -1.9180 | |
| 264 | L | A | 0.0000 | |
| 265 | A | A | 0.0000 | |
| 266 | Q | A | -3.0199 | |
| 267 | A | A | 0.0000 | |
| 268 | L | A | 0.0000 | |
| 269 | K | A | -3.5872 | |
| 270 | E | A | -3.3598 | |
| 271 | G | A | -2.7805 | |
| 272 | R | A | -2.7047 | |
| 273 | I | A | 0.0000 | |
| 274 | R | A | -2.1417 | |
| 275 | G | A | 0.0000 | |
| 276 | A | A | 0.0000 | |
| 277 | A | A | 0.0000 | |
| 278 | L | A | 0.0000 | |
| 279 | D | A | 0.0000 | |
| 280 | V | A | 0.0000 | |
| 281 | H | A | 0.0000 | |
| 282 | E | A | -1.5511 | |
| 283 | S | A | -1.3140 | |
| 284 | E | A | -1.6014 | |
| 285 | P | A | -1.0261 | |
| 286 | F | A | -0.3491 | |
| 287 | S | A | -0.0589 | |
| 288 | F | A | 0.6017 | |
| 289 | S | A | -0.7013 | |
| 290 | Q | A | -1.6455 | |
| 291 | G | A | -1.8256 | |
| 292 | P | A | -2.0080 | |
| 293 | L | A | 0.0000 | |
| 294 | K | A | -2.4487 | |
| 295 | D | A | -2.9434 | |
| 296 | A | A | -2.2857 | |
| 297 | P | A | -1.9423 | |
| 298 | N | A | -1.2454 | |
| 299 | L | A | 0.0000 | |
| 300 | I | A | 0.0000 | |
| 301 | C | A | 0.3442 | |
| 302 | T | A | -0.0685 | |
| 303 | P | A | -0.4508 | |
| 304 | H | A | -0.2096 | |
| 305 | A | A | 0.3256 | |
| 306 | A | A | 0.0000 | |
| 307 | W | A | 0.2255 | |
| 308 | Y | A | 0.7981 | |
| 309 | S | A | -0.7585 | |
| 310 | E | A | -2.1167 | |
| 311 | Q | A | -2.0960 | |
| 312 | A | A | 0.0000 | |
| 313 | S | A | -0.8109 | |
| 314 | I | A | -0.8175 | |
| 315 | E | A | -2.2071 | |
| 316 | M | A | 0.0000 | |
| 317 | R | A | -0.8335 | |
| 318 | E | A | -1.2479 | |
| 319 | E | A | -1.4534 | |
| 320 | A | A | 0.0000 | |
| 321 | A | A | 0.0000 | |
| 322 | R | A | -1.6814 | |
| 323 | E | A | 0.0000 | |
| 324 | I | A | 0.0000 | |
| 325 | R | A | -1.6459 | |
| 326 | R | A | -2.2160 | |
| 327 | A | A | 0.0000 | |
| 328 | I | A | -0.4085 | |
| 329 | T | A | -0.6444 | |
| 330 | G | A | -1.7888 | |
| 331 | R | A | -2.3474 | |
| 332 | I | A | -1.6567 | |
| 333 | P | A | -1.9597 | |
| 334 | D | A | -2.8656 | |
| 335 | S | A | -2.2453 | |
| 336 | L | A | 0.0000 | |
| 337 | K | A | -2.2760 | |
| 338 | N | A | -1.0461 | |
| 339 | C | A | -1.0045 | |
| 340 | V | A | -0.4019 | |
| 341 | N | A | 0.0000 | |
| 342 | K | A | -2.4630 | |
| 343 | D | A | -2.6565 | |
| 344 | H | A | -2.1519 | |
| 345 | L | A | 0.0000 | |
| 346 | T | A | -1.2889 | |
| 347 | A | A | -1.0175 | |
| 348 | A | A | -0.5074 | |
| 349 | T | A | -0.1001 | |
| 350 | H | A | -0.3139 | |
| 351 | W | A | 0.6330 | |
| 352 | A | A | 0.4785 | |
| 353 | S | A | -0.1620 | |
| 354 | M | A | 0.1926 | |
| 355 | D | A | -0.8977 | |
| 356 | P | A | -0.2566 | |
| 357 | A | A | 0.8534 | |
| 358 | V | A | 2.0665 | |
| 359 | V | A | 2.0768 | |
| 360 | H | A | -0.0892 | |
| 361 | P | A | -0.7604 | |
| 362 | E | A | -1.6770 | |
| 363 | L | A | -0.2443 | |
| 364 | N | A | -1.1427 | |
| 365 | G | A | -0.7624 | |
| 366 | A | A | -0.1493 | |
| 367 | A | A | 0.5892 | |
| 368 | Y | A | 0.8541 | |
| 369 | S | A | -0.2038 | |
| 370 | R | A | -1.0852 | |
| 371 | Y | A | 0.2003 | |
| 372 | P | A | -0.2317 | |
| 373 | P | A | 0.0361 | |
| 374 | G | A | 0.5937 | |
| 375 | V | A | 2.3427 | |
| 376 | V | A | 2.8310 | |
| 377 | S | A | 1.9274 | |
| 378 | V | A | 1.9984 | |
| 379 | A | A | 0.7127 | |
| 380 | P | A | 0.0355 | |
| 381 | T | A | 0.0001 | |
| 382 | G | A | 0.3638 | |
| 383 | I | A | 1.6436 | |
| 384 | P | A | 0.7894 | |
| 385 | A | A | 0.7703 | |
| 386 | A | A | 0.5243 | |
| 387 | V | A | 0.8108 | |
| 388 | E | A | -0.7573 | |
| 389 | G | A | 0.2362 | |
| 390 | I | A | 2.1927 | |
| 391 | V | A | 2.4760 | |
| 392 | P | A | 1.1785 | |
| 393 | S | A | 0.3333 | |
| 394 | A | A | 0.7175 | |
| 395 | M | A | 1.2870 | |
| 396 | S | A | 0.8717 | |
| 397 | L | A | 1.3051 | |
| 398 | S | A | 0.1865 | |
| 399 | H | A | -0.5721 | |
| 400 | G | A | -0.1610 | |
| 401 | L | A | 1.0933 | |
| 402 | P | A | 0.5849 | |
| 403 | P | A | 0.6815 | |
| 404 | V | A | 1.5460 | |
| 405 | A | A | 0.2492 | |
| 406 | H | A | -0.8734 | |
| 407 | P | A | -0.8516 | |
| 408 | P | A | -1.1245 | |
| 409 | H | A | -1.3457 | |
| 410 | A | A | -0.7158 | |
| 411 | P | A | -0.7198 | |
| 412 | S | A | -0.8047 | |
| 413 | P | A | -0.9255 | |
| 414 | G | A | -1.0804 | |
| 415 | Q | A | -1.2702 | |
| 416 | T | A | -0.3238 | |
| 417 | V | A | 0.4894 | |
| 418 | K | A | -1.5195 | |
| 419 | P | A | -1.7215 | |
| 420 | E | A | -2.7237 | |
| 421 | A | A | -2.4927 | |
| 422 | D | A | -3.4473 | |
| 423 | R | A | -3.8305 | |
| 424 | D | A | -3.6492 | |
| 425 | H | A | -2.3798 | |
| 426 | T | A | -1.4095 | |
| 427 | T | A | -1.6131 | |
| 428 | D | A | -2.1268 | |
| 429 | Q | A | -1.4021 | |
| 430 | L | A | 0.5900 |
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 | -0.4551 | 4.0506 | View | CSV | PDB |
| 4.5 | -0.5272 | 4.0506 | View | CSV | PDB |
| 5.0 | -0.6127 | 4.0506 | View | CSV | PDB |
| 5.5 | -0.6955 | 4.0506 | View | CSV | PDB |
| 6.0 | -0.7616 | 4.0506 | View | CSV | PDB |
| 6.5 | -0.8037 | 4.0506 | View | CSV | PDB |
| 7.0 | -0.8243 | 4.0506 | View | CSV | PDB |
| 7.5 | -0.8324 | 4.0506 | View | CSV | PDB |
| 8.0 | -0.8333 | 4.0506 | View | CSV | PDB |
| 8.5 | -0.8267 | 4.0506 | View | CSV | PDB |
| 9.0 | -0.8107 | 4.0506 | 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