| Chain sequence(s) | MGQDQTKQQIEKGLQLYQSNQTEKALQVWMKVLEKGSDLVGRFRVLGCLVTAHSEMGRYKEMLKFAVVQIDTARGLEDADFLLESYLNLARSNEKLCEFHKTISYCKTCLGLPGTRAGAQLGGQVSLSMGNAFLGLSLFQKALESFEKALRYAHNNDDTMLECRVCCSLGSFYAQVKDYEKALFFPCKAAELVNDYGKGWSLKYRAMSQYHMAVAYRLLGHLGSAMECCEESMKIALQHGDRPLQALCLLCFADIHRSRGDLETAFPRYDSAMSIMTEIGNRLGQVHVLLGVAKCWMARKVQDKALDAIEKAQDLAEEVGNKLSQLKLHCLSESIYRSKGLQRELRTHVVRFHECVEETELYCGLCGESIGERNSRLQALPCSHIFHLRCLQNNGTRSCPNCRRSSMKPGFV 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] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:08)
[INFO] FoldX: Starting FoldX energy minimization (00:00:08)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:28:21)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/7204de44fdde1b/tmp/folded.pdb (00:28:21)
[INFO] Main: Simulation completed successfully. (00:30:29)
|
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 | -0.2841 | |
| 2 | G | A | -1.7692 | |
| 3 | Q | A | -2.6603 | |
| 4 | D | A | -3.2473 | |
| 5 | Q | A | -2.7062 | |
| 6 | T | A | 0.0000 | |
| 7 | K | A | -3.7323 | |
| 8 | Q | A | -3.5671 | |
| 9 | Q | A | -2.8065 | |
| 10 | I | A | -2.5232 | |
| 11 | E | A | -3.1526 | |
| 12 | K | A | -2.9972 | |
| 13 | G | A | 0.0000 | |
| 14 | L | A | -1.5894 | |
| 15 | Q | A | -2.3673 | |
| 16 | L | A | -2.1369 | |
| 17 | Y | A | -1.9788 | |
| 18 | Q | A | -2.0047 | |
| 19 | S | A | -1.5658 | |
| 20 | N | A | -2.5215 | |
| 21 | Q | A | -2.2753 | |
| 22 | T | A | -2.2955 | |
| 23 | E | A | -2.9983 | |
| 24 | K | A | -2.9960 | |
| 25 | A | A | 0.0000 | |
| 26 | L | A | -1.4398 | |
| 27 | Q | A | -2.1105 | |
| 28 | V | A | 0.0000 | |
| 29 | W | A | 0.0000 | |
| 30 | M | A | -1.2875 | |
| 31 | K | A | -2.1883 | |
| 32 | V | A | 0.0000 | |
| 33 | L | A | -1.5876 | |
| 34 | E | A | -2.9636 | |
| 35 | K | A | -3.0226 | |
| 36 | G | A | -2.0469 | |
| 37 | S | A | -1.0592 | |
| 38 | D | A | -0.6087 | |
| 39 | L | A | 0.1893 | |
| 40 | V | A | -0.0125 | |
| 41 | G | A | 0.0000 | |
| 42 | R | A | -0.9904 | |
| 43 | F | A | 0.0000 | |
| 44 | R | A | -1.5008 | |
| 45 | V | A | 0.0000 | |
| 46 | L | A | 0.0000 | |
| 47 | G | A | -0.6290 | |
| 48 | C | A | -0.1693 | |
| 49 | L | A | 0.0000 | |
| 50 | V | A | 0.0000 | |
| 51 | T | A | -0.2160 | |
| 52 | A | A | 0.0000 | |
| 53 | H | A | 0.0000 | |
| 54 | S | A | -1.1314 | |
| 55 | E | A | -1.1794 | |
| 56 | M | A | -0.9252 | |
| 57 | G | A | 0.0000 | |
| 58 | R | A | -2.2223 | |
| 59 | Y | A | 0.0000 | |
| 60 | K | A | -2.8945 | |
| 61 | E | A | -2.2226 | |
| 62 | M | A | 0.0000 | |
| 63 | L | A | -1.1784 | |
| 64 | K | A | -1.7313 | |
| 65 | F | A | 0.0000 | |
| 66 | A | A | 0.0000 | |
| 67 | V | A | 0.3478 | |
| 68 | V | A | -0.0565 | |
| 69 | Q | A | 0.0000 | |
| 70 | I | A | 0.0000 | |
| 71 | D | A | -2.0490 | |
| 72 | T | A | 0.0000 | |
| 73 | A | A | 0.0000 | |
| 74 | R | A | -3.1799 | |
| 75 | G | A | -2.0780 | |
| 76 | L | A | -1.5206 | |
| 77 | E | A | -2.6601 | |
| 78 | D | A | -1.7428 | |
| 79 | A | A | -1.2116 | |
| 80 | D | A | -1.1189 | |
| 81 | F | A | -0.7466 | |
| 82 | L | A | -0.8714 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -0.3637 | |
| 85 | S | A | 0.0000 | |
| 86 | Y | A | 0.0630 | |
| 87 | L | A | 0.0000 | |
| 88 | N | A | 0.0000 | |
| 89 | L | A | 0.0000 | |
| 90 | A | A | 0.0000 | |
| 91 | R | A | -0.8027 | |
| 92 | S | A | 0.0000 | |
| 93 | N | A | 0.0000 | |
| 94 | E | A | -1.3950 | |
| 95 | K | A | -1.4117 | |
| 96 | L | A | -1.0004 | |
| 97 | C | A | 0.0000 | |
| 98 | E | A | -2.1765 | |
| 99 | F | A | 0.0000 | |
| 100 | H | A | -1.8964 | |
| 101 | K | A | -2.3720 | |
| 102 | T | A | 0.0000 | |
| 103 | I | A | -1.1708 | |
| 104 | S | A | -1.2406 | |
| 105 | Y | A | -0.6776 | |
| 106 | C | A | 0.0000 | |
| 107 | K | A | -1.2767 | |
| 108 | T | A | -0.3193 | |
| 109 | C | A | 0.0000 | |
| 110 | L | A | 0.6863 | |
| 111 | G | A | -0.1600 | |
| 112 | L | A | 0.0669 | |
| 113 | P | A | -0.4440 | |
| 114 | G | A | -0.8882 | |
| 115 | T | A | -1.2294 | |
| 116 | R | A | -2.3345 | |
| 117 | A | A | 0.0000 | |
| 118 | G | A | -1.0204 | |
| 119 | A | A | -1.3771 | |
| 120 | Q | A | -1.8733 | |
| 121 | L | A | -0.7971 | |
| 122 | G | A | -0.5340 | |
| 123 | G | A | 0.0000 | |
| 124 | Q | A | -0.6512 | |
| 125 | V | A | 0.0000 | |
| 126 | S | A | 0.0000 | |
| 127 | L | A | 0.0000 | |
| 128 | S | A | 0.0000 | |
| 129 | M | A | -0.6135 | |
| 130 | G | A | 0.0000 | |
| 131 | N | A | -0.4037 | |
| 132 | A | A | 0.0000 | |
| 133 | F | A | -0.2907 | |
| 134 | L | A | -0.0369 | |
| 135 | G | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | S | A | 0.0000 | |
| 138 | L | A | -0.7214 | |
| 139 | F | A | 0.0000 | |
| 140 | Q | A | -1.3568 | |
| 141 | K | A | -1.7467 | |
| 142 | A | A | 0.0000 | |
| 143 | L | A | 0.0000 | |
| 144 | E | A | -2.1307 | |
| 145 | S | A | 0.0000 | |
| 146 | F | A | 0.0000 | |
| 147 | E | A | 0.0000 | |
| 148 | K | A | -2.1977 | |
| 149 | A | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | R | A | -1.9121 | |
| 152 | Y | A | -2.0721 | |
| 153 | A | A | 0.0000 | |
| 154 | H | A | -2.7229 | |
| 155 | N | A | -2.9473 | |
| 156 | N | A | -3.2913 | |
| 157 | D | A | -3.2165 | |
| 158 | D | A | -2.1225 | |
| 159 | T | A | -0.8364 | |
| 160 | M | A | -0.1905 | |
| 161 | L | A | 0.0000 | |
| 162 | E | A | 0.0000 | |
| 163 | C | A | 0.0000 | |
| 164 | R | A | -0.7653 | |
| 165 | V | A | 0.0000 | |
| 166 | C | A | 0.0000 | |
| 167 | C | A | 0.0000 | |
| 168 | S | A | 0.0000 | |
| 169 | L | A | 0.0000 | |
| 170 | G | A | 0.0000 | |
| 171 | S | A | -0.1773 | |
| 172 | F | A | 0.0000 | |
| 173 | Y | A | 0.0000 | |
| 174 | A | A | 0.0000 | |
| 175 | Q | A | -0.7546 | |
| 176 | V | A | 0.0000 | |
| 177 | K | A | -1.9519 | |
| 178 | D | A | 0.0000 | |
| 179 | Y | A | -0.7944 | |
| 180 | E | A | -1.0377 | |
| 181 | K | A | -0.3208 | |
| 182 | A | A | 0.0000 | |
| 183 | L | A | 0.6828 | |
| 184 | F | A | 1.2160 | |
| 185 | F | A | 0.0000 | |
| 186 | P | A | 0.0000 | |
| 187 | C | A | -0.0280 | |
| 188 | K | A | -0.5746 | |
| 189 | A | A | 0.0000 | |
| 190 | A | A | -1.4386 | |
| 191 | E | A | -2.6752 | |
| 192 | L | A | -1.5284 | |
| 193 | V | A | 0.0000 | |
| 194 | N | A | -2.8121 | |
| 195 | D | A | -2.5737 | |
| 196 | Y | A | -0.9963 | |
| 197 | G | A | -1.6591 | |
| 198 | K | A | -2.1981 | |
| 199 | G | A | -1.0878 | |
| 200 | W | A | -0.8244 | |
| 201 | S | A | -0.5392 | |
| 202 | L | A | -0.4610 | |
| 203 | K | A | -0.5566 | |
| 204 | Y | A | -0.2268 | |
| 205 | R | A | -1.0245 | |
| 206 | A | A | 0.0000 | |
| 207 | M | A | -0.1254 | |
| 208 | S | A | 0.0000 | |
| 209 | Q | A | -0.8080 | |
| 210 | Y | A | -0.3683 | |
| 211 | H | A | 0.1514 | |
| 212 | M | A | 0.3305 | |
| 213 | A | A | 0.0000 | |
| 214 | V | A | 0.2947 | |
| 215 | A | A | 0.0000 | |
| 216 | Y | A | -0.0768 | |
| 217 | R | A | -0.2022 | |
| 218 | L | A | 0.0698 | |
| 219 | L | A | -0.1238 | |
| 220 | G | A | -0.8055 | |
| 221 | H | A | -0.9172 | |
| 222 | L | A | -0.9742 | |
| 223 | G | A | -1.0719 | |
| 224 | S | A | -1.1900 | |
| 225 | A | A | 0.0000 | |
| 226 | M | A | -1.3723 | |
| 227 | E | A | -2.5294 | |
| 228 | C | A | 0.0000 | |
| 229 | C | A | 0.0000 | |
| 230 | E | A | -2.8497 | |
| 231 | E | A | -2.8298 | |
| 232 | S | A | 0.0000 | |
| 233 | M | A | -1.4909 | |
| 234 | K | A | -2.2657 | |
| 235 | I | A | 0.0000 | |
| 236 | A | A | 0.0000 | |
| 237 | L | A | 0.0521 | |
| 238 | Q | A | -1.2455 | |
| 239 | H | A | -1.2686 | |
| 240 | G | A | -0.8826 | |
| 241 | D | A | 0.0000 | |
| 242 | R | A | -1.1857 | |
| 243 | P | A | 0.0000 | |
| 244 | L | A | 0.0000 | |
| 245 | Q | A | -0.1761 | |
| 246 | A | A | 0.0000 | |
| 247 | L | A | 0.2300 | |
| 248 | C | A | 0.0000 | |
| 249 | L | A | -0.3308 | |
| 250 | L | A | 0.0000 | |
| 251 | C | A | 0.0000 | |
| 252 | F | A | 0.0000 | |
| 253 | A | A | 0.0000 | |
| 254 | D | A | -0.8347 | |
| 255 | I | A | 0.0000 | |
| 256 | H | A | -1.5168 | |
| 257 | R | A | -1.7825 | |
| 258 | S | A | -1.6217 | |
| 259 | R | A | -2.4301 | |
| 260 | G | A | -2.1245 | |
| 261 | D | A | -1.8912 | |
| 262 | L | A | -1.8456 | |
| 263 | E | A | -2.0601 | |
| 264 | T | A | -1.2467 | |
| 265 | A | A | 0.0000 | |
| 266 | F | A | -1.0690 | |
| 267 | P | A | -1.3807 | |
| 268 | R | A | -1.4629 | |
| 269 | Y | A | 0.0000 | |
| 270 | D | A | -1.9258 | |
| 271 | S | A | -1.1056 | |
| 272 | A | A | 0.0000 | |
| 273 | M | A | -0.9639 | |
| 274 | S | A | -1.0675 | |
| 275 | I | A | -0.9129 | |
| 276 | M | A | 0.0000 | |
| 277 | T | A | -1.0032 | |
| 278 | E | A | -2.2429 | |
| 279 | I | A | 0.0000 | |
| 280 | G | A | -1.2768 | |
| 281 | N | A | -0.8157 | |
| 282 | R | A | -0.7190 | |
| 283 | L | A | -0.4637 | |
| 284 | G | A | 0.0000 | |
| 285 | Q | A | -0.3802 | |
| 286 | V | A | 0.0000 | |
| 287 | H | A | -0.2866 | |
| 288 | V | A | 0.0000 | |
| 289 | L | A | -0.8959 | |
| 290 | L | A | -0.5014 | |
| 291 | G | A | 0.0000 | |
| 292 | V | A | -0.3707 | |
| 293 | A | A | 0.0000 | |
| 294 | K | A | -1.3137 | |
| 295 | C | A | 0.0000 | |
| 296 | W | A | -1.5362 | |
| 297 | M | A | -1.5116 | |
| 298 | A | A | -1.3442 | |
| 299 | R | A | -2.2540 | |
| 300 | K | A | -2.5845 | |
| 301 | V | A | -1.6349 | |
| 302 | Q | A | -2.4399 | |
| 303 | D | A | -2.9352 | |
| 304 | K | A | -2.8273 | |
| 305 | A | A | 0.0000 | |
| 306 | L | A | -2.3795 | |
| 307 | D | A | -3.5997 | |
| 308 | A | A | 0.0000 | |
| 309 | I | A | 0.0000 | |
| 310 | E | A | -3.6088 | |
| 311 | K | A | -3.5014 | |
| 312 | A | A | 0.0000 | |
| 313 | Q | A | -2.9680 | |
| 314 | D | A | -3.8229 | |
| 315 | L | A | -2.5563 | |
| 316 | A | A | 0.0000 | |
| 317 | E | A | -3.3685 | |
| 318 | E | A | -3.2501 | |
| 319 | V | A | 0.0000 | |
| 320 | G | A | -1.7955 | |
| 321 | N | A | 0.0000 | |
| 322 | K | A | -1.2116 | |
| 323 | L | A | -0.3453 | |
| 324 | S | A | 0.0000 | |
| 325 | Q | A | -0.9865 | |
| 326 | L | A | -0.4861 | |
| 327 | K | A | -0.6015 | |
| 328 | L | A | 0.0000 | |
| 329 | H | A | 0.0000 | |
| 330 | C | A | 0.1310 | |
| 331 | L | A | 0.0000 | |
| 332 | S | A | 0.0000 | |
| 333 | E | A | -1.1415 | |
| 334 | S | A | -0.9532 | |
| 335 | I | A | 0.0000 | |
| 336 | Y | A | -2.2310 | |
| 337 | R | A | -2.9610 | |
| 338 | S | A | -1.9883 | |
| 339 | K | A | -2.2823 | |
| 340 | G | A | -2.1489 | |
| 341 | L | A | -2.0892 | |
| 342 | Q | A | -3.2194 | |
| 343 | R | A | -3.1603 | |
| 344 | E | A | -2.4189 | |
| 345 | L | A | 0.0000 | |
| 346 | R | A | -3.0068 | |
| 347 | T | A | -1.7433 | |
| 348 | H | A | -1.3313 | |
| 349 | V | A | -0.7684 | |
| 350 | V | A | -0.8498 | |
| 351 | R | A | -1.5434 | |
| 352 | F | A | -1.0902 | |
| 353 | H | A | -2.0343 | |
| 354 | E | A | -2.7015 | |
| 355 | C | A | 0.0000 | |
| 356 | V | A | -2.2471 | |
| 357 | E | A | -3.7925 | |
| 358 | E | A | -3.6277 | |
| 359 | T | A | 0.0000 | |
| 360 | E | A | -2.7631 | |
| 361 | L | A | 0.0000 | |
| 362 | Y | A | -0.8628 | |
| 363 | C | A | 0.0000 | |
| 364 | G | A | -0.5531 | |
| 365 | L | A | -0.3771 | |
| 366 | C | A | -0.3828 | |
| 367 | G | A | -0.9941 | |
| 368 | E | A | -2.0089 | |
| 369 | S | A | -1.9049 | |
| 370 | I | A | 0.0000 | |
| 371 | G | A | -2.0620 | |
| 372 | E | A | -3.2741 | |
| 373 | R | A | -3.3372 | |
| 374 | N | A | -2.4741 | |
| 375 | S | A | -2.1817 | |
| 376 | R | A | -2.1058 | |
| 377 | L | A | 0.0000 | |
| 378 | Q | A | 0.0000 | |
| 379 | A | A | 0.0000 | |
| 380 | L | A | 0.0000 | |
| 381 | P | A | -0.5975 | |
| 382 | C | A | -0.8968 | |
| 383 | S | A | 0.0000 | |
| 384 | H | A | -0.6638 | |
| 385 | I | A | 0.0000 | |
| 386 | F | A | 0.0000 | |
| 387 | H | A | 0.0000 | |
| 388 | L | A | -1.0914 | |
| 389 | R | A | -2.4060 | |
| 390 | C | A | -1.3199 | |
| 391 | L | A | -1.4494 | |
| 392 | Q | A | -2.3549 | |
| 393 | N | A | -2.4132 | |
| 394 | N | A | -1.9321 | |
| 395 | G | A | -1.5412 | |
| 396 | T | A | -1.4126 | |
| 397 | R | A | -2.7799 | |
| 398 | S | A | -2.4757 | |
| 399 | C | A | 0.0000 | |
| 400 | P | A | -1.5608 | |
| 401 | N | A | -1.7349 | |
| 402 | C | A | -1.8975 | |
| 403 | R | A | -3.2042 | |
| 404 | R | A | -3.0627 | |
| 405 | S | A | -2.1364 | |
| 406 | S | A | -1.9299 | |
| 407 | M | A | -2.0793 | |
| 408 | K | A | -1.9270 | |
| 409 | P | A | -0.5565 | |
| 410 | G | A | 0.2866 | |
| 411 | F | A | 1.5654 | |
| 412 | V | A | 0.0000 |
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 | -1.1218 | 4.2749 | View | CSV | PDB |
| 4.5 | -1.18 | 4.2791 | View | CSV | PDB |
| 5.0 | -1.2556 | 4.2904 | View | CSV | PDB |
| 5.5 | -1.3331 | 4.315 | View | CSV | PDB |
| 6.0 | -1.3955 | 4.3548 | View | CSV | PDB |
| 6.5 | -1.4302 | 4.4048 | View | CSV | PDB |
| 7.0 | -1.4336 | 4.4592 | View | CSV | PDB |
| 7.5 | -1.4129 | 4.5152 | View | CSV | PDB |
| 8.0 | -1.3785 | 4.5715 | View | CSV | PDB |
| 8.5 | -1.336 | 4.6272 | View | CSV | PDB |
| 9.0 | -1.2865 | 4.6808 | 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