| Chain sequence(s) | MAVDVTEYHLSVIKSPPGWEVGVYAAGALALLGIAAVSLWKLWTSGSFPSPSPFPNYDYRYLQQKYGEAYVEAKLKRVPPWNDQRTTTRGPPSRKGSLSIEDTFESISELGPLELMGRELDLAPYGTLRKSQSADSLNSISSVSNTFGQDFTLGQVEVSMDYDGASHTLHVAVLQGKDLLEREEATFESCFMRVSLLPDEQIVGISRIQRNAYSIFFDEKFSVPLDPTALEEKSLRFSVFGIDEDERNVSTGVVELKLSVLDLPLQPFSGWLYLQDQNKAADAVGEILLSLSYLPTAERLTVVVVKAKNLIWTNEKSTADPFVKVYLLQDGRKMSKKKTAVKRDDPNPVFNEAMIFSVPAIVLQDLSLRVTVAESSSDGRGDNVGHVIIGPGVSGMGTTHWNQMLATLRRPVSMWHPVRRN 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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:13:32)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/82ff902e10e85d/tmp/folded.pdb (00:13:32)
[INFO] Main: Simulation completed successfully. (00:19:27)
|
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 | 1.3506 | |
| 2 | A | A | 1.2086 | |
| 3 | V | A | 1.5641 | |
| 4 | D | A | -0.3129 | |
| 5 | V | A | 1.1688 | |
| 6 | T | A | 0.0091 | |
| 7 | E | A | -0.6304 | |
| 8 | Y | A | 1.2947 | |
| 9 | H | A | 0.4881 | |
| 10 | L | A | 1.5312 | |
| 11 | S | A | 0.7774 | |
| 12 | V | A | 1.4492 | |
| 13 | I | A | 1.9532 | |
| 14 | K | A | -0.3765 | |
| 15 | S | A | 0.0010 | |
| 16 | P | A | 0.4043 | |
| 17 | P | A | 0.2260 | |
| 18 | G | A | 0.4380 | |
| 19 | W | A | 1.6107 | |
| 20 | E | A | 1.4574 | |
| 21 | V | A | 2.1366 | |
| 22 | G | A | 1.7018 | |
| 23 | V | A | 2.8671 | |
| 24 | Y | A | 2.7597 | |
| 25 | A | A | 1.9170 | |
| 26 | A | A | 1.9710 | |
| 27 | G | A | 1.9545 | |
| 28 | A | A | 2.1820 | |
| 29 | L | A | 3.1583 | |
| 30 | A | A | 2.5536 | |
| 31 | L | A | 3.5171 | |
| 32 | L | A | 3.5220 | |
| 33 | G | A | 2.7583 | |
| 34 | I | A | 3.7525 | |
| 35 | A | A | 2.5758 | |
| 36 | A | A | 2.1372 | |
| 37 | V | A | 2.5070 | |
| 38 | S | A | 1.4777 | |
| 39 | L | A | 1.8908 | |
| 40 | W | A | 1.7822 | |
| 41 | K | A | -0.0458 | |
| 42 | L | A | 1.0839 | |
| 43 | W | A | 1.6090 | |
| 44 | T | A | 0.3633 | |
| 45 | S | A | 0.0252 | |
| 46 | G | A | -0.0134 | |
| 47 | S | A | 0.4257 | |
| 48 | F | A | 1.6417 | |
| 49 | P | A | 0.4359 | |
| 50 | S | A | 0.0523 | |
| 51 | P | A | -0.1587 | |
| 52 | S | A | -0.5246 | |
| 53 | P | A | -0.3750 | |
| 54 | F | A | -0.3529 | |
| 55 | P | A | -0.7936 | |
| 56 | N | A | -1.0242 | |
| 57 | Y | A | -0.2080 | |
| 58 | D | A | -0.5638 | |
| 59 | Y | A | 0.0372 | |
| 60 | R | A | -1.3834 | |
| 61 | Y | A | -0.1911 | |
| 62 | L | A | -0.2897 | |
| 63 | Q | A | -1.5575 | |
| 64 | Q | A | -2.0269 | |
| 65 | K | A | -1.7093 | |
| 66 | Y | A | 0.0028 | |
| 67 | G | A | -1.1124 | |
| 68 | E | A | -1.7082 | |
| 69 | A | A | -0.4516 | |
| 70 | Y | A | 0.6407 | |
| 71 | V | A | 0.4785 | |
| 72 | E | A | -1.6143 | |
| 73 | A | A | -1.3753 | |
| 74 | K | A | -1.6040 | |
| 75 | L | A | -0.4067 | |
| 76 | K | A | -2.0903 | |
| 77 | R | A | -2.0483 | |
| 78 | V | A | 0.4367 | |
| 79 | P | A | -0.0528 | |
| 80 | P | A | -0.0855 | |
| 81 | W | A | 0.2093 | |
| 82 | N | A | -1.9728 | |
| 83 | D | A | -3.1663 | |
| 84 | Q | A | -3.2972 | |
| 85 | R | A | -2.8670 | |
| 86 | T | A | -1.2628 | |
| 87 | T | A | -0.9054 | |
| 88 | T | A | -1.1057 | |
| 89 | R | A | -2.1765 | |
| 90 | G | A | -1.5688 | |
| 91 | P | A | -1.0247 | |
| 92 | P | A | -0.9490 | |
| 93 | S | A | -1.6264 | |
| 94 | R | A | -2.9372 | |
| 95 | K | A | -2.7646 | |
| 96 | G | A | -1.4605 | |
| 97 | S | A | 0.0736 | |
| 98 | L | A | 1.3635 | |
| 99 | S | A | 0.7188 | |
| 100 | I | A | 0.9134 | |
| 101 | E | A | -1.3243 | |
| 102 | D | A | -1.9980 | |
| 103 | T | A | -0.4848 | |
| 104 | F | A | 0.5605 | |
| 105 | E | A | -0.8506 | |
| 106 | S | A | 0.1611 | |
| 107 | I | A | 1.4350 | |
| 108 | S | A | -0.1020 | |
| 109 | E | A | -0.7856 | |
| 110 | L | A | 1.0549 | |
| 111 | G | A | -0.1782 | |
| 112 | P | A | 0.1259 | |
| 113 | L | A | 1.4452 | |
| 114 | E | A | -0.2816 | |
| 115 | L | A | 1.2670 | |
| 116 | M | A | 0.6809 | |
| 117 | G | A | -1.0210 | |
| 118 | R | A | -2.1871 | |
| 119 | E | A | -2.4052 | |
| 120 | L | A | -0.5148 | |
| 121 | D | A | -1.8043 | |
| 122 | L | A | -0.5050 | |
| 123 | A | A | -0.6354 | |
| 124 | P | A | -0.4477 | |
| 125 | Y | A | -0.1956 | |
| 126 | G | A | -0.7806 | |
| 127 | T | A | -0.7865 | |
| 128 | L | A | -1.1207 | |
| 129 | R | A | -2.6723 | |
| 130 | K | A | -2.7115 | |
| 131 | S | A | -2.0016 | |
| 132 | Q | A | -2.2675 | |
| 133 | S | A | -1.5893 | |
| 134 | A | A | -1.4062 | |
| 135 | D | A | -2.1113 | |
| 136 | S | A | -0.9815 | |
| 137 | L | A | -0.0961 | |
| 138 | N | A | -0.4455 | |
| 139 | S | A | 0.1949 | |
| 140 | I | A | 1.8550 | |
| 141 | S | A | 0.1362 | |
| 142 | S | A | 0.0000 | |
| 143 | V | A | 2.1070 | |
| 144 | S | A | 0.9185 | |
| 145 | N | A | 0.0809 | |
| 146 | T | A | -0.2129 | |
| 147 | F | A | -0.4872 | |
| 148 | G | A | -1.0593 | |
| 149 | Q | A | -1.2356 | |
| 150 | D | A | -1.1223 | |
| 151 | F | A | 0.0359 | |
| 152 | T | A | -0.2177 | |
| 153 | L | A | 0.0000 | |
| 154 | G | A | 0.0000 | |
| 155 | Q | A | -0.6460 | |
| 156 | V | A | 0.0000 | |
| 157 | E | A | -0.2484 | |
| 158 | V | A | 0.0000 | |
| 159 | S | A | -0.5766 | |
| 160 | M | A | 0.0000 | |
| 161 | D | A | -1.8636 | |
| 162 | Y | A | 0.0000 | |
| 163 | D | A | -1.4819 | |
| 164 | G | A | -1.3493 | |
| 165 | A | A | -0.6587 | |
| 166 | S | A | -1.0594 | |
| 167 | H | A | -1.6992 | |
| 168 | T | A | -1.4178 | |
| 169 | L | A | 0.0000 | |
| 170 | H | A | -1.3409 | |
| 171 | V | A | 0.0000 | |
| 172 | A | A | 0.0000 | |
| 173 | V | A | 0.0000 | |
| 174 | L | A | -0.4053 | |
| 175 | Q | A | 0.0618 | |
| 176 | G | A | 0.0000 | |
| 177 | K | A | -0.9384 | |
| 178 | D | A | -1.6615 | |
| 179 | L | A | 0.0000 | |
| 180 | L | A | 0.0000 | |
| 181 | E | A | -2.2446 | |
| 182 | R | A | -3.3550 | |
| 183 | E | A | -3.5903 | |
| 184 | E | A | -3.2630 | |
| 185 | A | A | -2.2777 | |
| 186 | T | A | -2.1244 | |
| 187 | F | A | 0.0000 | |
| 188 | E | A | -3.1811 | |
| 189 | S | A | 0.0000 | |
| 190 | C | A | 0.0000 | |
| 191 | F | A | 0.0000 | |
| 192 | M | A | 0.0000 | |
| 193 | R | A | 0.4893 | |
| 194 | V | A | 0.0000 | |
| 195 | S | A | 0.0000 | |
| 196 | L | A | 0.0000 | |
| 197 | L | A | -2.0266 | |
| 198 | P | A | -2.0355 | |
| 199 | D | A | -2.7913 | |
| 200 | E | A | -2.5771 | |
| 201 | Q | A | -1.3807 | |
| 202 | I | A | 1.1304 | |
| 203 | V | A | 0.6639 | |
| 204 | G | A | 0.7593 | |
| 205 | I | A | 1.5002 | |
| 206 | S | A | 0.0000 | |
| 207 | R | A | -1.0627 | |
| 208 | I | A | 0.5957 | |
| 209 | Q | A | -1.0442 | |
| 210 | R | A | -2.6186 | |
| 211 | N | A | -1.7535 | |
| 212 | A | A | -1.5999 | |
| 213 | Y | A | -1.3695 | |
| 214 | S | A | -0.4180 | |
| 215 | I | A | 0.0000 | |
| 216 | F | A | 1.1180 | |
| 217 | F | A | 0.0000 | |
| 218 | D | A | -1.8462 | |
| 219 | E | A | -1.6068 | |
| 220 | K | A | -1.9803 | |
| 221 | F | A | -0.5739 | |
| 222 | S | A | -0.7273 | |
| 223 | V | A | 0.0000 | |
| 224 | P | A | -0.9995 | |
| 225 | L | A | 0.0000 | |
| 226 | D | A | -2.3950 | |
| 227 | P | A | -1.9248 | |
| 228 | T | A | -1.6073 | |
| 229 | A | A | -1.9806 | |
| 230 | L | A | 0.0000 | |
| 231 | E | A | -3.0747 | |
| 232 | E | A | -3.2245 | |
| 233 | K | A | -2.3647 | |
| 234 | S | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | R | A | 0.0000 | |
| 237 | F | A | 0.0000 | |
| 238 | S | A | 0.0000 | |
| 239 | V | A | 0.0000 | |
| 240 | F | A | 0.0000 | |
| 241 | G | A | 0.0000 | |
| 242 | I | A | -2.5958 | |
| 243 | D | A | -3.4504 | |
| 244 | E | A | -4.1991 | |
| 245 | D | A | -4.3138 | |
| 246 | E | A | -4.6066 | |
| 247 | R | A | -4.1224 | |
| 248 | N | A | -2.7362 | |
| 249 | V | A | -1.0730 | |
| 250 | S | A | -0.7122 | |
| 251 | T | A | 0.0000 | |
| 252 | G | A | 0.0000 | |
| 253 | V | A | 0.0000 | |
| 254 | V | A | 0.0000 | |
| 255 | E | A | -2.1187 | |
| 256 | L | A | -1.1970 | |
| 257 | K | A | -2.1965 | |
| 258 | L | A | 0.0000 | |
| 259 | S | A | -1.3361 | |
| 260 | V | A | 0.6456 | |
| 261 | L | A | -0.3189 | |
| 262 | D | A | -1.3297 | |
| 263 | L | A | 0.0000 | |
| 264 | P | A | -0.8482 | |
| 265 | L | A | 0.0383 | |
| 266 | Q | A | -1.2485 | |
| 267 | P | A | -1.3241 | |
| 268 | F | A | -0.6034 | |
| 269 | S | A | -0.3988 | |
| 270 | G | A | -0.0184 | |
| 271 | W | A | 0.0382 | |
| 272 | L | A | -0.0461 | |
| 273 | Y | A | -0.1544 | |
| 274 | L | A | 0.0000 | |
| 275 | Q | A | -1.3187 | |
| 276 | D | A | -1.6325 | |
| 277 | Q | A | -2.0226 | |
| 278 | N | A | -2.5696 | |
| 279 | K | A | -3.1456 | |
| 280 | A | A | -1.9291 | |
| 281 | A | A | -1.4433 | |
| 282 | D | A | -1.9344 | |
| 283 | A | A | -1.0363 | |
| 284 | V | A | 0.0000 | |
| 285 | G | A | 0.0000 | |
| 286 | E | A | -1.1316 | |
| 287 | I | A | 0.0000 | |
| 288 | L | A | -0.0295 | |
| 289 | L | A | 0.0000 | |
| 290 | S | A | 0.0000 | |
| 291 | L | A | 0.0000 | |
| 292 | S | A | -1.0223 | |
| 293 | Y | A | 0.0000 | |
| 294 | L | A | -1.1183 | |
| 295 | P | A | -0.5046 | |
| 296 | T | A | -0.7109 | |
| 297 | A | A | -0.8632 | |
| 298 | E | A | -1.3164 | |
| 299 | R | A | -1.8830 | |
| 300 | L | A | 0.0000 | |
| 301 | T | A | -0.3235 | |
| 302 | V | A | 0.0000 | |
| 303 | V | A | 0.0000 | |
| 304 | V | A | 0.0000 | |
| 305 | V | A | 0.0000 | |
| 306 | K | A | -0.6260 | |
| 307 | A | A | 0.0000 | |
| 308 | K | A | -1.7289 | |
| 309 | N | A | -1.5495 | |
| 310 | L | A | 0.0000 | |
| 311 | I | A | 0.6764 | |
| 312 | W | A | 0.0000 | |
| 313 | T | A | -1.3014 | |
| 314 | N | A | -2.3024 | |
| 315 | E | A | -2.7130 | |
| 316 | K | A | -2.2493 | |
| 317 | S | A | -1.3919 | |
| 318 | T | A | -1.7438 | |
| 319 | A | A | 0.0000 | |
| 320 | D | A | -2.1804 | |
| 321 | P | A | 0.0000 | |
| 322 | F | A | 0.0000 | |
| 323 | V | A | 0.0000 | |
| 324 | K | A | 0.0000 | |
| 325 | V | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | L | A | 0.0000 | |
| 328 | L | A | 0.0000 | |
| 329 | Q | A | -2.7074 | |
| 330 | D | A | -3.2786 | |
| 331 | G | A | -2.6526 | |
| 332 | R | A | -2.7441 | |
| 333 | K | A | -1.4606 | |
| 334 | M | A | -0.5130 | |
| 335 | S | A | -0.4162 | |
| 336 | K | A | 0.0000 | |
| 337 | K | A | -1.0070 | |
| 338 | K | A | -1.0076 | |
| 339 | T | A | 0.0000 | |
| 340 | A | A | -0.7126 | |
| 341 | V | A | -0.8341 | |
| 342 | K | A | -1.9171 | |
| 343 | R | A | -3.2853 | |
| 344 | D | A | -3.4311 | |
| 345 | D | A | -2.6492 | |
| 346 | P | A | -1.9281 | |
| 347 | N | A | -2.3060 | |
| 348 | P | A | 0.0000 | |
| 349 | V | A | 0.1723 | |
| 350 | F | A | 0.0000 | |
| 351 | N | A | -0.6008 | |
| 352 | E | A | 0.0000 | |
| 353 | A | A | 0.0000 | |
| 354 | M | A | 0.0000 | |
| 355 | I | A | -0.2411 | |
| 356 | F | A | 0.0000 | |
| 357 | S | A | -0.8266 | |
| 358 | V | A | 0.0000 | |
| 359 | P | A | 0.0937 | |
| 360 | A | A | 0.4782 | |
| 361 | I | A | 1.7539 | |
| 362 | V | A | 0.3103 | |
| 363 | L | A | 0.0000 | |
| 364 | Q | A | -1.6591 | |
| 365 | D | A | -2.6442 | |
| 366 | L | A | 0.0000 | |
| 367 | S | A | -1.2860 | |
| 368 | L | A | 0.0000 | |
| 369 | R | A | 0.0000 | |
| 370 | V | A | 0.0000 | |
| 371 | T | A | 0.0000 | |
| 372 | V | A | 0.0000 | |
| 373 | A | A | 0.0000 | |
| 374 | E | A | -1.5721 | |
| 375 | S | A | -1.8476 | |
| 376 | S | A | -1.9665 | |
| 377 | S | A | -1.6100 | |
| 378 | D | A | -2.7191 | |
| 379 | G | A | -2.5566 | |
| 380 | R | A | -2.8499 | |
| 381 | G | A | 0.0000 | |
| 382 | D | A | -2.4540 | |
| 383 | N | A | -1.6477 | |
| 384 | V | A | 0.0000 | |
| 385 | G | A | 0.0000 | |
| 386 | H | A | 0.0000 | |
| 387 | V | A | 0.0000 | |
| 388 | I | A | 0.1140 | |
| 389 | I | A | 0.0000 | |
| 390 | G | A | 0.0000 | |
| 391 | P | A | -0.9662 | |
| 392 | G | A | -1.0112 | |
| 393 | V | A | 0.0462 | |
| 394 | S | A | 0.0544 | |
| 395 | G | A | 0.0000 | |
| 396 | M | A | 0.4476 | |
| 397 | G | A | 0.0000 | |
| 398 | T | A | -0.0980 | |
| 399 | T | A | -0.0629 | |
| 400 | H | A | 0.0000 | |
| 401 | W | A | 0.0000 | |
| 402 | N | A | -0.4687 | |
| 403 | Q | A | -0.6889 | |
| 404 | M | A | 0.0000 | |
| 405 | L | A | -0.2169 | |
| 406 | A | A | -0.4841 | |
| 407 | T | A | -0.7963 | |
| 408 | L | A | -0.4183 | |
| 409 | R | A | -2.3041 | |
| 410 | R | A | -2.4537 | |
| 411 | P | A | -1.2650 | |
| 412 | V | A | 0.0000 | |
| 413 | S | A | -0.1942 | |
| 414 | M | A | 0.3147 | |
| 415 | W | A | 0.2465 | |
| 416 | H | A | 0.0000 | |
| 417 | P | A | -0.6312 | |
| 418 | V | A | 0.0000 | |
| 419 | R | A | -1.6298 | |
| 420 | R | A | -1.7526 | |
| 421 | N | A | -2.0135 |
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 | -0.1267 | 5.5616 | View | CSV | PDB |
| 4.5 | -0.2095 | 5.5616 | View | CSV | PDB |
| 5.0 | -0.3131 | 5.5616 | View | CSV | PDB |
| 5.5 | -0.4213 | 5.5616 | View | CSV | PDB |
| 6.0 | -0.5186 | 5.5616 | View | CSV | PDB |
| 6.5 | -0.5931 | 5.5616 | View | CSV | PDB |
| 7.0 | -0.6402 | 5.5616 | View | CSV | PDB |
| 7.5 | -0.6649 | 5.5616 | View | CSV | PDB |
| 8.0 | -0.6753 | 5.5616 | View | CSV | PDB |
| 8.5 | -0.6744 | 5.5616 | View | CSV | PDB |
| 9.0 | -0.6611 | 5.6342 | 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