| Chain sequence(s) | MNGEEEFFDAVTGFDSDNSSIGEFSEANKISGMIDLDTSKSTRSGKNGEKPQQENGIQKHRTALPAPMFTRSDFSVWSILKKCIGLELSKITMPIAFNEPLSFLQRITEYMEHVYLIHKASSQSQPLERMQSVAAFAVSAVASQWERTGKPFNPLLGETYELIREDLGFRFISEQVSHHPPISAFYSEGLNQDFRFHGSIYPKLKFWGKSVEAEPRGTITLELLKHNEAYTWTNPTCCVHNVILGQLWIEQYGIVEIVNHRTGDKCILHFKPCGLFGKELHRVEGYIQDKNRKKLFIMYGKWTECLWGIDPASYESFKKQEKRGDQARKAKMDDGPEKANSDVPGDVADDVPVAQETVQVIPGSKLLWRINSRPPNSAQMYNFTSFTVSLNELESGMEKTLPPTDCRLRPDIRGMENGNMDLASQEKERLEEKQREARKERAKEDAEWRTRWFSPGNNPYTGAPDWLYAGHYFERNFSDCPDIY 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 (00:24:55)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1d72e1d8b51c5c/tmp/folded.pdb (00:24:55)
[INFO] Main: Simulation completed successfully. (00:28:43)
|
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 | 0.0615 | |
| 2 | N | A | -1.7778 | |
| 3 | G | A | -2.5092 | |
| 4 | E | A | -3.4523 | |
| 5 | E | A | -3.0677 | |
| 6 | E | A | -2.0693 | |
| 7 | F | A | 0.7592 | |
| 8 | F | A | 1.5358 | |
| 9 | D | A | -0.0749 | |
| 10 | A | A | 0.4603 | |
| 11 | V | A | 1.6335 | |
| 12 | T | A | 0.6846 | |
| 13 | G | A | 0.4404 | |
| 14 | F | A | 0.7371 | |
| 15 | D | A | -1.7547 | |
| 16 | S | A | -1.8234 | |
| 17 | D | A | -2.8089 | |
| 18 | N | A | -2.3213 | |
| 19 | S | A | -0.9759 | |
| 20 | S | A | -0.2529 | |
| 21 | I | A | 1.3041 | |
| 22 | G | A | -0.0049 | |
| 23 | E | A | -0.9298 | |
| 24 | F | A | 0.6625 | |
| 25 | S | A | -0.8479 | |
| 26 | E | A | -2.1274 | |
| 27 | A | A | -1.5182 | |
| 28 | N | A | -2.0323 | |
| 29 | K | A | -1.6460 | |
| 30 | I | A | 0.7395 | |
| 31 | S | A | 0.4130 | |
| 32 | G | A | 0.6158 | |
| 33 | M | A | 1.6807 | |
| 34 | I | A | 1.6707 | |
| 35 | D | A | -0.3624 | |
| 36 | L | A | 0.4068 | |
| 37 | D | A | -1.5795 | |
| 38 | T | A | -1.2849 | |
| 39 | S | A | -1.4331 | |
| 40 | K | A | -2.3620 | |
| 41 | S | A | -1.6846 | |
| 42 | T | A | -1.6491 | |
| 43 | R | A | -2.5671 | |
| 44 | S | A | -1.7423 | |
| 45 | G | A | -2.2060 | |
| 46 | K | A | -3.1827 | |
| 47 | N | A | -3.1584 | |
| 48 | G | A | -2.9461 | |
| 49 | E | A | -3.7054 | |
| 50 | K | A | -3.5114 | |
| 51 | P | A | -2.9880 | |
| 52 | Q | A | -3.5308 | |
| 53 | Q | A | -3.5324 | |
| 54 | E | A | -3.4049 | |
| 55 | N | A | -2.3769 | |
| 56 | G | A | -1.9150 | |
| 57 | I | A | -1.1292 | |
| 58 | Q | A | -2.7305 | |
| 59 | K | A | -2.7005 | |
| 60 | H | A | -1.4064 | |
| 61 | R | A | -1.0693 | |
| 62 | T | A | -0.8007 | |
| 63 | A | A | -0.6850 | |
| 64 | L | A | 0.0000 | |
| 65 | P | A | -0.8078 | |
| 66 | A | A | -0.8163 | |
| 67 | P | A | -0.7735 | |
| 68 | M | A | -0.1717 | |
| 69 | F | A | 0.3120 | |
| 70 | T | A | -0.2657 | |
| 71 | R | A | -0.4334 | |
| 72 | S | A | -0.8467 | |
| 73 | D | A | -1.4932 | |
| 74 | F | A | 0.0929 | |
| 75 | S | A | 0.2557 | |
| 76 | V | A | 0.5026 | |
| 77 | W | A | -0.2112 | |
| 78 | S | A | -0.5600 | |
| 79 | I | A | -0.3437 | |
| 80 | L | A | 0.0000 | |
| 81 | K | A | -1.7679 | |
| 82 | K | A | -1.7419 | |
| 83 | C | A | 0.0000 | |
| 84 | I | A | 0.9135 | |
| 85 | G | A | 0.2490 | |
| 86 | L | A | 0.3416 | |
| 87 | E | A | -0.9226 | |
| 88 | L | A | -0.2397 | |
| 89 | S | A | -0.9905 | |
| 90 | K | A | -0.9958 | |
| 91 | I | A | -0.1136 | |
| 92 | T | A | -0.2351 | |
| 93 | M | A | 0.0474 | |
| 94 | P | A | 0.3459 | |
| 95 | I | A | -0.0818 | |
| 96 | A | A | 0.0930 | |
| 97 | F | A | 0.0000 | |
| 98 | N | A | 0.0000 | |
| 99 | E | A | 0.0000 | |
| 100 | P | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | S | A | 0.0000 | |
| 103 | F | A | -0.1471 | |
| 104 | L | A | 0.0000 | |
| 105 | Q | A | 0.0000 | |
| 106 | R | A | 0.0000 | |
| 107 | I | A | 0.0000 | |
| 108 | T | A | 0.0000 | |
| 109 | E | A | 0.0000 | |
| 110 | Y | A | 0.1371 | |
| 111 | M | A | 0.0000 | |
| 112 | E | A | 0.0000 | |
| 113 | H | A | 0.0000 | |
| 114 | V | A | 0.0000 | |
| 115 | Y | A | 0.2109 | |
| 116 | L | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | H | A | -0.8897 | |
| 119 | K | A | -1.5097 | |
| 120 | A | A | 0.0000 | |
| 121 | S | A | 0.0000 | |
| 122 | S | A | -1.3464 | |
| 123 | Q | A | -1.1962 | |
| 124 | S | A | -0.8932 | |
| 125 | Q | A | -1.1990 | |
| 126 | P | A | -0.9380 | |
| 127 | L | A | -0.5333 | |
| 128 | E | A | -1.1483 | |
| 129 | R | A | 0.0000 | |
| 130 | M | A | 0.0000 | |
| 131 | Q | A | 0.0000 | |
| 132 | S | A | 0.0000 | |
| 133 | V | A | 0.0000 | |
| 134 | A | A | 0.0000 | |
| 135 | A | A | 0.0000 | |
| 136 | F | A | 0.0000 | |
| 137 | A | A | 0.0000 | |
| 138 | V | A | 0.0000 | |
| 139 | S | A | 0.0000 | |
| 140 | A | A | 0.0000 | |
| 141 | V | A | 0.0000 | |
| 142 | A | A | 0.0000 | |
| 143 | S | A | 0.0000 | |
| 144 | Q | A | -0.5694 | |
| 145 | W | A | -0.7545 | |
| 146 | E | A | -1.6761 | |
| 147 | R | A | 0.0000 | |
| 148 | T | A | -0.5967 | |
| 149 | G | A | -0.7121 | |
| 150 | K | A | -0.9918 | |
| 151 | P | A | -0.6113 | |
| 152 | F | A | 0.0000 | |
| 153 | N | A | -1.1000 | |
| 154 | P | A | 0.0000 | |
| 155 | L | A | 0.0000 | |
| 156 | L | A | -0.2949 | |
| 157 | G | A | 0.0000 | |
| 158 | E | A | 0.0000 | |
| 159 | T | A | 0.0000 | |
| 160 | Y | A | 0.0000 | |
| 161 | E | A | 0.0000 | |
| 162 | L | A | 0.0000 | |
| 163 | I | A | -0.1356 | |
| 164 | R | A | -1.3222 | |
| 165 | E | A | -2.3161 | |
| 166 | D | A | -2.2696 | |
| 167 | L | A | -0.8911 | |
| 168 | G | A | -1.2799 | |
| 169 | F | A | 0.0000 | |
| 170 | R | A | -0.3804 | |
| 171 | F | A | 0.0000 | |
| 172 | I | A | 0.0000 | |
| 173 | S | A | 0.0000 | |
| 174 | E | A | 0.0000 | |
| 175 | Q | A | 0.0000 | |
| 176 | V | A | 0.0000 | |
| 177 | S | A | -0.5372 | |
| 178 | H | A | -1.1233 | |
| 179 | H | A | -1.2981 | |
| 180 | P | A | -1.0280 | |
| 181 | P | A | -0.7246 | |
| 182 | I | A | 0.0203 | |
| 183 | S | A | 0.0000 | |
| 184 | A | A | 0.0000 | |
| 185 | F | A | 0.0000 | |
| 186 | Y | A | 0.0607 | |
| 187 | S | A | 0.0000 | |
| 188 | E | A | 0.0000 | |
| 189 | G | A | 0.0000 | |
| 190 | L | A | -0.8217 | |
| 191 | N | A | -1.6523 | |
| 192 | Q | A | -2.0215 | |
| 193 | D | A | -1.6911 | |
| 194 | F | A | 0.0000 | |
| 195 | R | A | -0.8956 | |
| 196 | F | A | 0.0000 | |
| 197 | H | A | 0.0000 | |
| 198 | G | A | 0.0000 | |
| 199 | S | A | 0.0000 | |
| 200 | I | A | 0.0000 | |
| 201 | Y | A | -0.2464 | |
| 202 | P | A | -0.7622 | |
| 203 | K | A | -1.2923 | |
| 204 | L | A | -0.6104 | |
| 205 | K | A | -0.4426 | |
| 206 | F | A | 0.7519 | |
| 207 | W | A | 0.8646 | |
| 208 | G | A | 0.1527 | |
| 209 | K | A | -0.6045 | |
| 210 | S | A | 0.0717 | |
| 211 | V | A | 0.2844 | |
| 212 | E | A | -0.1401 | |
| 213 | A | A | -0.5972 | |
| 214 | E | A | -1.2571 | |
| 215 | P | A | -0.8071 | |
| 216 | R | A | -0.9457 | |
| 217 | G | A | -0.3587 | |
| 218 | T | A | -0.1812 | |
| 219 | I | A | 0.0000 | |
| 220 | T | A | 0.0000 | |
| 221 | L | A | 0.0000 | |
| 222 | E | A | 0.0000 | |
| 223 | L | A | 0.0000 | |
| 224 | L | A | -1.3900 | |
| 225 | K | A | -2.2327 | |
| 226 | H | A | -1.9285 | |
| 227 | N | A | -2.1120 | |
| 228 | E | A | 0.0000 | |
| 229 | A | A | 0.0000 | |
| 230 | Y | A | 0.0000 | |
| 231 | T | A | 0.0000 | |
| 232 | W | A | 0.0000 | |
| 233 | T | A | -0.3992 | |
| 234 | N | A | 0.0000 | |
| 235 | P | A | 0.0000 | |
| 236 | T | A | -0.2347 | |
| 237 | C | A | -0.0466 | |
| 238 | C | A | 0.0000 | |
| 239 | V | A | 0.2327 | |
| 240 | H | A | -0.2048 | |
| 241 | N | A | 0.0000 | |
| 242 | V | A | 0.0000 | |
| 243 | I | A | 0.0532 | |
| 244 | L | A | 0.1350 | |
| 245 | G | A | -0.8998 | |
| 246 | Q | A | -1.3623 | |
| 247 | L | A | -0.4919 | |
| 248 | W | A | 0.0000 | |
| 249 | I | A | 0.0000 | |
| 250 | E | A | 0.0000 | |
| 251 | Q | A | 0.0000 | |
| 252 | Y | A | 0.0636 | |
| 253 | G | A | 0.2582 | |
| 254 | I | A | 1.0483 | |
| 255 | V | A | 0.0000 | |
| 256 | E | A | -1.3076 | |
| 257 | I | A | 0.0000 | |
| 258 | V | A | -0.6837 | |
| 259 | N | A | 0.0000 | |
| 260 | H | A | -1.4079 | |
| 261 | R | A | -2.2972 | |
| 262 | T | A | -1.5064 | |
| 263 | G | A | -1.7021 | |
| 264 | D | A | -2.1285 | |
| 265 | K | A | -1.6143 | |
| 266 | C | A | 0.0000 | |
| 267 | I | A | -0.2744 | |
| 268 | L | A | 0.0000 | |
| 269 | H | A | -0.4700 | |
| 270 | F | A | 0.0000 | |
| 271 | K | A | -1.2807 | |
| 272 | P | A | -0.8340 | |
| 273 | C | A | -0.2908 | |
| 274 | G | A | 0.2828 | |
| 275 | L | A | 1.7887 | |
| 276 | F | A | 1.8170 | |
| 277 | G | A | 0.3709 | |
| 278 | K | A | -1.3532 | |
| 279 | E | A | -1.3382 | |
| 280 | L | A | 0.0000 | |
| 281 | H | A | -0.8900 | |
| 282 | R | A | -1.5324 | |
| 283 | V | A | 0.0000 | |
| 284 | E | A | -0.8772 | |
| 285 | G | A | -0.3662 | |
| 286 | Y | A | -0.5645 | |
| 287 | I | A | 0.0000 | |
| 288 | Q | A | -2.3956 | |
| 289 | D | A | -3.0599 | |
| 290 | K | A | -3.6519 | |
| 291 | N | A | -3.7605 | |
| 292 | R | A | -4.2271 | |
| 293 | K | A | -3.7357 | |
| 294 | K | A | -2.5856 | |
| 295 | L | A | -1.0444 | |
| 296 | F | A | 0.0000 | |
| 297 | I | A | 0.0000 | |
| 298 | M | A | 0.0000 | |
| 299 | Y | A | 0.0000 | |
| 300 | G | A | 0.0000 | |
| 301 | K | A | 0.0000 | |
| 302 | W | A | 0.0000 | |
| 303 | T | A | 0.0000 | |
| 304 | E | A | -0.9232 | |
| 305 | C | A | 0.0000 | |
| 306 | L | A | 0.0000 | |
| 307 | W | A | -0.0101 | |
| 308 | G | A | 0.0000 | |
| 309 | I | A | 0.0000 | |
| 310 | D | A | -1.4053 | |
| 311 | P | A | -1.0596 | |
| 312 | A | A | -0.7357 | |
| 313 | S | A | -1.0682 | |
| 314 | Y | A | -1.2115 | |
| 315 | E | A | -2.2360 | |
| 316 | S | A | -1.8220 | |
| 317 | F | A | -2.2245 | |
| 318 | K | A | -3.3622 | |
| 319 | K | A | -4.1718 | |
| 320 | Q | A | -4.4464 | |
| 321 | E | A | -4.6876 | |
| 322 | K | A | -5.3010 | |
| 323 | R | A | -5.2933 | |
| 324 | G | A | -4.3853 | |
| 325 | D | A | -5.0609 | |
| 326 | Q | A | -4.7173 | |
| 327 | A | A | -3.5938 | |
| 328 | R | A | -4.5464 | |
| 329 | K | A | -4.4124 | |
| 330 | A | A | -3.2821 | |
| 331 | K | A | -3.7741 | |
| 332 | M | A | -2.5920 | |
| 333 | D | A | -3.7528 | |
| 334 | D | A | -3.4303 | |
| 335 | G | A | -2.5088 | |
| 336 | P | A | -2.2648 | |
| 337 | E | A | -3.3843 | |
| 338 | K | A | -3.0233 | |
| 339 | A | A | -2.1986 | |
| 340 | N | A | -2.2811 | |
| 341 | S | A | -1.4531 | |
| 342 | D | A | -1.4843 | |
| 343 | V | A | 0.2632 | |
| 344 | P | A | -0.2261 | |
| 345 | G | A | -0.5952 | |
| 346 | D | A | -1.1217 | |
| 347 | V | A | 0.1116 | |
| 348 | A | A | -0.8496 | |
| 349 | D | A | -1.4767 | |
| 350 | D | A | -1.6208 | |
| 351 | V | A | -0.1126 | |
| 352 | P | A | 0.4384 | |
| 353 | V | A | 1.0077 | |
| 354 | A | A | -0.2629 | |
| 355 | Q | A | -1.8546 | |
| 356 | E | A | -2.3348 | |
| 357 | T | A | -1.8195 | |
| 358 | V | A | -0.8561 | |
| 359 | Q | A | -1.0592 | |
| 360 | V | A | 0.1073 | |
| 361 | I | A | 0.0000 | |
| 362 | P | A | -0.5003 | |
| 363 | G | A | -0.8632 | |
| 364 | S | A | -0.5046 | |
| 365 | K | A | -0.5189 | |
| 366 | L | A | 0.3204 | |
| 367 | L | A | -0.0176 | |
| 368 | W | A | 0.0000 | |
| 369 | R | A | -1.7560 | |
| 370 | I | A | -1.0871 | |
| 371 | N | A | -1.1735 | |
| 372 | S | A | -0.9196 | |
| 373 | R | A | -0.8724 | |
| 374 | P | A | -1.0004 | |
| 375 | P | A | -1.1044 | |
| 376 | N | A | -1.7694 | |
| 377 | S | A | 0.0000 | |
| 378 | A | A | -1.2843 | |
| 379 | Q | A | -1.5318 | |
| 380 | M | A | 0.0000 | |
| 381 | Y | A | 0.0000 | |
| 382 | N | A | -1.1547 | |
| 383 | F | A | 0.0000 | |
| 384 | T | A | 0.0000 | |
| 385 | S | A | -0.5331 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | 0.0000 | |
| 388 | V | A | 0.0000 | |
| 389 | S | A | 0.0000 | |
| 390 | L | A | 0.0000 | |
| 391 | N | A | 0.0000 | |
| 392 | E | A | -0.3010 | |
| 393 | L | A | -0.1470 | |
| 394 | E | A | -0.8578 | |
| 395 | S | A | -1.4409 | |
| 396 | G | A | -1.3792 | |
| 397 | M | A | -1.1350 | |
| 398 | E | A | -1.8864 | |
| 399 | K | A | -2.3090 | |
| 400 | T | A | -1.4509 | |
| 401 | L | A | 0.0000 | |
| 402 | P | A | 0.0000 | |
| 403 | P | A | -0.9272 | |
| 404 | T | A | 0.0000 | |
| 405 | D | A | 0.0000 | |
| 406 | C | A | 0.0000 | |
| 407 | R | A | 0.0000 | |
| 408 | L | A | 0.2184 | |
| 409 | R | A | 0.0000 | |
| 410 | P | A | -0.1815 | |
| 411 | D | A | 0.0000 | |
| 412 | I | A | 0.0000 | |
| 413 | R | A | -0.7048 | |
| 414 | G | A | 0.0000 | |
| 415 | M | A | 0.0000 | |
| 416 | E | A | 0.0000 | |
| 417 | N | A | -1.6131 | |
| 418 | G | A | -1.1993 | |
| 419 | N | A | -1.4122 | |
| 420 | M | A | -1.1509 | |
| 421 | D | A | -1.9290 | |
| 422 | L | A | -0.9784 | |
| 423 | A | A | 0.0000 | |
| 424 | S | A | -1.6497 | |
| 425 | Q | A | -2.3296 | |
| 426 | E | A | -1.9787 | |
| 427 | K | A | 0.0000 | |
| 428 | E | A | -3.4142 | |
| 429 | R | A | -3.0187 | |
| 430 | L | A | 0.0000 | |
| 431 | E | A | -2.8717 | |
| 432 | E | A | -4.1691 | |
| 433 | K | A | -3.7910 | |
| 434 | Q | A | -3.3735 | |
| 435 | R | A | -4.0362 | |
| 436 | E | A | -4.5742 | |
| 437 | A | A | -3.8694 | |
| 438 | R | A | -5.0509 | |
| 439 | K | A | -4.8978 | |
| 440 | E | A | -5.1832 | |
| 441 | R | A | -5.0542 | |
| 442 | A | A | -4.3307 | |
| 443 | K | A | -4.5335 | |
| 444 | E | A | -4.8187 | |
| 445 | D | A | -4.1777 | |
| 446 | A | A | -3.6600 | |
| 447 | E | A | -3.2817 | |
| 448 | W | A | -2.0504 | |
| 449 | R | A | -2.3511 | |
| 450 | T | A | -1.2553 | |
| 451 | R | A | -1.1294 | |
| 452 | W | A | 0.0000 | |
| 453 | F | A | 0.0000 | |
| 454 | S | A | -0.4870 | |
| 455 | P | A | -0.4827 | |
| 456 | G | A | -0.9148 | |
| 457 | N | A | -1.5706 | |
| 458 | N | A | 0.0000 | |
| 459 | P | A | -0.5204 | |
| 460 | Y | A | -0.2292 | |
| 461 | T | A | -0.3692 | |
| 462 | G | A | -0.9283 | |
| 463 | A | A | -0.7552 | |
| 464 | P | A | -0.9215 | |
| 465 | D | A | 0.0000 | |
| 466 | W | A | 0.0143 | |
| 467 | L | A | 0.2434 | |
| 468 | Y | A | 0.2638 | |
| 469 | A | A | -0.0830 | |
| 470 | G | A | -0.6753 | |
| 471 | H | A | -1.9457 | |
| 472 | Y | A | 0.0000 | |
| 473 | F | A | -1.4309 | |
| 474 | E | A | -2.7569 | |
| 475 | R | A | -2.3442 | |
| 476 | N | A | -2.5600 | |
| 477 | F | A | -1.4582 | |
| 478 | S | A | -1.4241 | |
| 479 | D | A | -2.2779 | |
| 480 | C | A | -1.4707 | |
| 481 | P | A | -1.3325 | |
| 482 | D | A | -1.9547 | |
| 483 | I | A | 0.0000 | |
| 484 | Y | A | -0.5895 |
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 | -0.7184 | 6.1904 | View | CSV | PDB |
| 4.5 | -0.7979 | 5.8928 | View | CSV | PDB |
| 5.0 | -0.8965 | 5.5292 | View | CSV | PDB |
| 5.5 | -0.9955 | 5.1438 | View | CSV | PDB |
| 6.0 | -1.0749 | 4.7712 | View | CSV | PDB |
| 6.5 | -1.1188 | 4.4414 | View | CSV | PDB |
| 7.0 | -1.1253 | 4.1668 | View | CSV | PDB |
| 7.5 | -1.1064 | 4.2086 | View | CSV | PDB |
| 8.0 | -1.0738 | 4.3329 | View | CSV | PDB |
| 8.5 | -1.0317 | 4.4645 | View | CSV | PDB |
| 9.0 | -0.9793 | 4.6034 | View | CSV | PDB |