| Chain sequence(s) |
A: SLDIQCEQLSDARWMELLPLIQQYQVVRLDDCGLTEVRCKDISSALRANPSLTELSLRTNELGDAGVHLVLQGLQSPTCKIQKLSLQNCCLTEAGCGVLPGVLHSIPTLRELHLNDNPLGDAGLRLLCEGLLDPQCRLEKLQLEYCNLTAASCEPLAAVLRAKSHFKELAVSNNDIQEAGVQALCCGLKDSACPLETLKLENCGVTAANCRDLSGVVASKASLQELDLGSNKLGDAGIADLCPALLQASCRLRVLWLWECDITAEGCRDLCRVLRAKQSLKELSLASNPLGDGGARLLCESLLEPSCQLESLWVKTCSLTEACCPHFRSVLTQNKSLLELQMSDNKLGDAGVRELCQGLGQPGSVLRVLWLGDCGVSDSGCSSLASMLLASRSLRELDLSNNCMGDPGIRQLLESVRQPSCGLEQLVLYDIYWTEEMDDQLRALEEDKPSLRIIS
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| 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 globular. Max score is recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:10:02)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/8eec13da05499d5/tmp/folded.pdb (00:10:02)
[INFO] Main: Simulation completed successfully. (00:15:24)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 1 | S | A | -0.9091 | |
| 2 | L | A | 0.0000 | |
| 3 | D | A | -2.2516 | |
| 4 | I | A | -1.7703 | |
| 5 | Q | A | -2.0497 | |
| 6 | C | A | -0.9062 | |
| 7 | E | A | -1.6863 | |
| 8 | Q | A | -2.2015 | |
| 9 | L | A | 0.0000 | |
| 10 | S | A | -1.6416 | |
| 11 | D | A | -2.2640 | |
| 12 | A | A | -1.3959 | |
| 13 | R | A | -1.9330 | |
| 14 | W | A | 0.0000 | |
| 15 | M | A | -0.5566 | |
| 16 | E | A | -1.7511 | |
| 17 | L | A | 0.0000 | |
| 18 | L | A | -0.4319 | |
| 19 | P | A | -0.4483 | |
| 20 | L | A | -0.3648 | |
| 21 | I | A | 0.0000 | |
| 22 | Q | A | -1.3107 | |
| 23 | Q | A | -1.3816 | |
| 24 | Y | A | -0.7688 | |
| 25 | Q | A | -1.3376 | |
| 26 | V | A | -0.9307 | |
| 27 | V | A | 0.0000 | |
| 28 | R | A | -1.7710 | |
| 29 | L | A | 0.0000 | |
| 30 | D | A | 0.0000 | |
| 31 | D | A | -2.1076 | |
| 32 | C | A | 0.0000 | |
| 33 | G | A | -1.6062 | |
| 34 | L | A | 0.0000 | |
| 35 | T | A | -1.0663 | |
| 36 | E | A | -1.3185 | |
| 37 | V | A | 0.5360 | |
| 38 | R | A | -0.7418 | |
| 39 | C | A | 0.0000 | |
| 40 | K | A | -1.9600 | |
| 41 | D | A | -1.1667 | |
| 42 | I | A | 0.0000 | |
| 43 | S | A | -1.5757 | |
| 44 | S | A | -1.5367 | |
| 45 | A | A | 0.0000 | |
| 46 | L | A | 0.0000 | |
| 47 | R | A | -2.2094 | |
| 48 | A | A | -1.2971 | |
| 49 | N | A | 0.0000 | |
| 50 | P | A | -1.3520 | |
| 51 | S | A | -1.1310 | |
| 52 | L | A | 0.0000 | |
| 53 | T | A | -1.0985 | |
| 54 | E | A | -1.0400 | |
| 55 | L | A | 0.0000 | |
| 56 | S | A | 0.0000 | |
| 57 | L | A | 0.0000 | |
| 58 | R | A | -1.8069 | |
| 59 | T | A | -1.5815 | |
| 60 | N | A | 0.0000 | |
| 61 | E | A | -2.3801 | |
| 62 | L | A | 0.0000 | |
| 63 | G | A | -0.9413 | |
| 64 | D | A | -0.9125 | |
| 65 | A | A | -0.2581 | |
| 66 | G | A | 0.0000 | |
| 67 | V | A | 0.0000 | |
| 68 | H | A | -0.7791 | |
| 69 | L | A | -0.8387 | |
| 70 | V | A | 0.0000 | |
| 71 | L | A | 0.0000 | |
| 72 | Q | A | -1.4108 | |
| 73 | G | A | 0.0000 | |
| 74 | L | A | 0.0000 | |
| 75 | Q | A | -1.2068 | |
| 76 | S | A | -1.1946 | |
| 77 | P | A | -0.8437 | |
| 78 | T | A | -0.9568 | |
| 79 | C | A | -1.2911 | |
| 80 | K | A | -1.8477 | |
| 81 | I | A | 0.0000 | |
| 82 | Q | A | -1.4564 | |
| 83 | K | A | -1.3675 | |
| 84 | L | A | 0.0000 | |
| 85 | S | A | -0.7797 | |
| 86 | L | A | 0.0000 | |
| 87 | Q | A | -0.9653 | |
| 88 | N | A | -1.4845 | |
| 89 | C | A | 0.0000 | |
| 90 | C | A | -0.3403 | |
| 91 | L | A | 0.0000 | |
| 92 | T | A | -0.8957 | |
| 93 | E | A | -1.7273 | |
| 94 | A | A | -0.7774 | |
| 95 | G | A | 0.0000 | |
| 96 | C | A | 0.0000 | |
| 97 | G | A | -0.8768 | |
| 98 | V | A | -0.1784 | |
| 99 | L | A | 0.0000 | |
| 100 | P | A | -0.8876 | |
| 101 | G | A | -1.0244 | |
| 102 | V | A | 0.0000 | |
| 103 | L | A | 0.0000 | |
| 104 | H | A | -1.3869 | |
| 105 | S | A | -0.8827 | |
| 106 | I | A | 0.0000 | |
| 107 | P | A | -1.1349 | |
| 108 | T | A | -1.1310 | |
| 109 | L | A | 0.0000 | |
| 110 | R | A | -1.6065 | |
| 111 | E | A | -1.4395 | |
| 112 | L | A | 0.0000 | |
| 113 | H | A | -0.8555 | |
| 114 | L | A | 0.0000 | |
| 115 | N | A | 0.0000 | |
| 116 | D | A | -0.8021 | |
| 117 | N | A | 0.0000 | |
| 118 | P | A | -0.8447 | |
| 119 | L | A | 0.0000 | |
| 120 | G | A | -1.1345 | |
| 121 | D | A | -1.0320 | |
| 122 | A | A | -0.7775 | |
| 123 | G | A | 0.0000 | |
| 124 | L | A | 0.0000 | |
| 125 | R | A | -1.5614 | |
| 126 | L | A | -0.9629 | |
| 127 | L | A | 0.0000 | |
| 128 | C | A | 0.0000 | |
| 129 | E | A | -1.8250 | |
| 130 | G | A | 0.0000 | |
| 131 | L | A | 0.0000 | |
| 132 | L | A | -0.4194 | |
| 133 | D | A | -0.9888 | |
| 134 | P | A | -0.7508 | |
| 135 | Q | A | -1.1377 | |
| 136 | C | A | 0.0000 | |
| 137 | R | A | -1.9257 | |
| 138 | L | A | 0.0000 | |
| 139 | E | A | -1.6396 | |
| 140 | K | A | -1.6281 | |
| 141 | L | A | 0.0000 | |
| 142 | Q | A | -0.5449 | |
| 143 | L | A | 0.0000 | |
| 144 | E | A | -0.3910 | |
| 145 | Y | A | 0.0051 | |
| 146 | C | A | 0.0000 | |
| 147 | N | A | -1.5627 | |
| 148 | L | A | 0.0000 | |
| 149 | T | A | -1.2339 | |
| 150 | A | A | -1.2542 | |
| 151 | A | A | -0.5931 | |
| 152 | S | A | 0.0000 | |
| 153 | C | A | 0.0000 | |
| 154 | E | A | -1.9350 | |
| 155 | P | A | -1.2504 | |
| 156 | L | A | 0.0000 | |
| 157 | A | A | 0.0000 | |
| 158 | A | A | -1.1027 | |
| 159 | V | A | 0.0000 | |
| 160 | L | A | 0.0000 | |
| 161 | R | A | -2.3100 | |
| 162 | A | A | -1.1310 | |
| 163 | K | A | -1.2757 | |
| 164 | S | A | -1.3418 | |
| 165 | H | A | -1.7438 | |
| 166 | F | A | 0.0000 | |
| 167 | K | A | -1.7262 | |
| 168 | E | A | -1.4106 | |
| 169 | L | A | 0.0000 | |
| 170 | A | A | 0.0000 | |
| 171 | V | A | 0.0000 | |
| 172 | S | A | 0.0000 | |
| 173 | N | A | -1.0047 | |
| 174 | N | A | 0.0000 | |
| 175 | D | A | -2.6015 | |
| 176 | I | A | 0.0000 | |
| 177 | Q | A | -2.4119 | |
| 178 | E | A | -1.9783 | |
| 179 | A | A | -1.2553 | |
| 180 | G | A | 0.0000 | |
| 181 | V | A | 0.0000 | |
| 182 | Q | A | -1.6023 | |
| 183 | A | A | -0.8988 | |
| 184 | L | A | 0.0000 | |
| 185 | C | A | 0.0000 | |
| 186 | C | A | -1.0037 | |
| 187 | G | A | 0.0000 | |
| 188 | L | A | 0.0000 | |
| 189 | K | A | -2.1012 | |
| 190 | D | A | -2.6423 | |
| 191 | S | A | -2.0368 | |
| 192 | A | A | -1.1856 | |
| 193 | C | A | 0.0000 | |
| 194 | P | A | -0.9853 | |
| 195 | L | A | 0.0000 | |
| 196 | E | A | -1.9441 | |
| 197 | T | A | -1.1824 | |
| 198 | L | A | 0.0000 | |
| 199 | K | A | -0.7689 | |
| 200 | L | A | 0.0000 | |
| 201 | E | A | -1.1272 | |
| 202 | N | A | -2.0700 | |
| 203 | C | A | 0.0000 | |
| 204 | G | A | -2.0337 | |
| 205 | V | A | 0.0000 | |
| 206 | T | A | -1.2127 | |
| 207 | A | A | -1.1601 | |
| 208 | A | A | -0.9974 | |
| 209 | N | A | 0.0000 | |
| 210 | C | A | 0.0000 | |
| 211 | R | A | -2.5577 | |
| 212 | D | A | -1.5945 | |
| 213 | L | A | 0.0000 | |
| 214 | S | A | -1.3128 | |
| 215 | G | A | -1.0549 | |
| 216 | V | A | 0.0000 | |
| 217 | V | A | 0.0000 | |
| 218 | A | A | -0.4239 | |
| 219 | S | A | -0.7589 | |
| 220 | K | A | 0.0000 | |
| 221 | A | A | -0.8504 | |
| 222 | S | A | -1.0670 | |
| 223 | L | A | 0.0000 | |
| 224 | Q | A | -1.6437 | |
| 225 | E | A | -1.2848 | |
| 226 | L | A | 0.0000 | |
| 227 | D | A | 0.0000 | |
| 228 | L | A | 0.0000 | |
| 229 | G | A | 0.0000 | |
| 230 | S | A | -1.6584 | |
| 231 | N | A | 0.0000 | |
| 232 | K | A | -2.7147 | |
| 233 | L | A | 0.0000 | |
| 234 | G | A | -1.8720 | |
| 235 | D | A | -2.0205 | |
| 236 | A | A | -0.8653 | |
| 237 | G | A | 0.0000 | |
| 238 | I | A | 0.0000 | |
| 239 | A | A | -1.7207 | |
| 240 | D | A | -2.3250 | |
| 241 | L | A | 0.0000 | |
| 242 | C | A | 0.0000 | |
| 243 | P | A | -1.1899 | |
| 244 | A | A | 0.0000 | |
| 245 | L | A | 0.0000 | |
| 246 | L | A | -0.8816 | |
| 247 | Q | A | -1.0531 | |
| 248 | A | A | -0.6746 | |
| 249 | S | A | -0.8120 | |
| 250 | C | A | 0.0000 | |
| 251 | R | A | -2.5825 | |
| 252 | L | A | 0.0000 | |
| 253 | R | A | -2.0416 | |
| 254 | V | A | -0.9409 | |
| 255 | L | A | 0.0000 | |
| 256 | W | A | -0.0616 | |
| 257 | L | A | 0.0000 | |
| 258 | W | A | -0.6465 | |
| 259 | E | A | -2.3552 | |
| 260 | C | A | 0.0000 | |
| 261 | D | A | -2.8485 | |
| 262 | I | A | 0.0000 | |
| 263 | T | A | -1.5764 | |
| 264 | A | A | -1.8801 | |
| 265 | E | A | -2.7361 | |
| 266 | G | A | 0.0000 | |
| 267 | C | A | 0.0000 | |
| 268 | R | A | -3.3718 | |
| 269 | D | A | -2.7667 | |
| 270 | L | A | 0.0000 | |
| 271 | C | A | 0.0000 | |
| 272 | R | A | -2.7395 | |
| 273 | V | A | 0.0000 | |
| 274 | L | A | 0.0000 | |
| 275 | R | A | -2.2915 | |
| 276 | A | A | -1.4902 | |
| 277 | K | A | -1.9917 | |
| 278 | Q | A | -2.3168 | |
| 279 | S | A | -1.9749 | |
| 280 | L | A | 0.0000 | |
| 281 | K | A | -1.8888 | |
| 282 | E | A | -1.1121 | |
| 283 | L | A | 0.0000 | |
| 284 | S | A | 0.0000 | |
| 285 | L | A | 0.0000 | |
| 286 | A | A | -0.5151 | |
| 287 | S | A | -1.1564 | |
| 288 | N | A | 0.0000 | |
| 289 | P | A | -0.9920 | |
| 290 | L | A | 0.0000 | |
| 291 | G | A | -0.7914 | |
| 292 | D | A | -1.3425 | |
| 293 | G | A | -1.5173 | |
| 294 | G | A | 0.0000 | |
| 295 | A | A | 0.0000 | |
| 296 | R | A | -2.2481 | |
| 297 | L | A | -2.1572 | |
| 298 | L | A | 0.0000 | |
| 299 | C | A | 0.0000 | |
| 300 | E | A | -2.3115 | |
| 301 | S | A | 0.0000 | |
| 302 | L | A | 0.0000 | |
| 303 | L | A | -1.3188 | |
| 304 | E | A | -1.8087 | |
| 305 | P | A | -1.3197 | |
| 306 | S | A | -1.2842 | |
| 307 | C | A | 0.0000 | |
| 308 | Q | A | -2.1640 | |
| 309 | L | A | 0.0000 | |
| 310 | E | A | -1.4489 | |
| 311 | S | A | 0.0000 | |
| 312 | L | A | 0.0000 | |
| 313 | W | A | 0.1982 | |
| 314 | V | A | 0.0000 | |
| 315 | K | A | -0.7707 | |
| 316 | T | A | -1.3082 | |
| 317 | C | A | 0.0000 | |
| 318 | S | A | -1.0463 | |
| 319 | L | A | 0.0000 | |
| 320 | T | A | -1.4262 | |
| 321 | E | A | -1.9144 | |
| 322 | A | A | -1.1756 | |
| 323 | C | A | 0.0000 | |
| 324 | C | A | 0.0000 | |
| 325 | P | A | -1.3347 | |
| 326 | H | A | -1.3788 | |
| 327 | F | A | 0.0000 | |
| 328 | R | A | -1.7941 | |
| 329 | S | A | -1.2586 | |
| 330 | V | A | 0.0000 | |
| 331 | L | A | 0.0000 | |
| 332 | T | A | -1.4339 | |
| 333 | Q | A | -1.8326 | |
| 334 | N | A | 0.0000 | |
| 335 | K | A | -2.0154 | |
| 336 | S | A | -1.3591 | |
| 337 | L | A | 0.0000 | |
| 338 | L | A | -0.7224 | |
| 339 | E | A | -0.5878 | |
| 340 | L | A | 0.0000 | |
| 341 | Q | A | 0.0000 | |
| 342 | M | A | 0.0000 | |
| 343 | S | A | -1.4570 | |
| 344 | D | A | -2.5338 | |
| 345 | N | A | 0.0000 | |
| 346 | K | A | -2.6942 | |
| 347 | L | A | 0.0000 | |
| 348 | G | A | -1.4241 | |
| 349 | D | A | -1.2916 | |
| 350 | A | A | -0.9311 | |
| 351 | G | A | 0.0000 | |
| 352 | V | A | 0.0000 | |
| 353 | R | A | -1.8396 | |
| 354 | E | A | -1.8364 | |
| 355 | L | A | 0.0000 | |
| 356 | C | A | 0.0000 | |
| 357 | Q | A | -2.0402 | |
| 358 | G | A | 0.0000 | |
| 359 | L | A | 0.0000 | |
| 360 | G | A | -1.1829 | |
| 361 | Q | A | -1.6454 | |
| 362 | P | A | -1.0936 | |
| 363 | G | A | -1.1652 | |
| 364 | S | A | 0.0000 | |
| 365 | V | A | -0.9879 | |
| 366 | L | A | 0.0000 | |
| 367 | R | A | -1.9343 | |
| 368 | V | A | 0.0000 | |
| 369 | L | A | 0.0000 | |
| 370 | W | A | -0.1289 | |
| 371 | L | A | 0.0000 | |
| 372 | G | A | 0.0000 | |
| 373 | D | A | -2.5170 | |
| 374 | C | A | 0.0000 | |
| 375 | G | A | -1.5343 | |
| 376 | V | A | 0.0000 | |
| 377 | S | A | -0.3813 | |
| 378 | D | A | -0.9141 | |
| 379 | S | A | -0.7004 | |
| 380 | G | A | 0.0000 | |
| 381 | C | A | 0.0000 | |
| 382 | S | A | -0.7352 | |
| 383 | S | A | 0.0000 | |
| 384 | L | A | 0.0000 | |
| 385 | A | A | 0.0000 | |
| 386 | S | A | -0.1123 | |
| 387 | M | A | 0.0000 | |
| 388 | L | A | 0.0000 | |
| 389 | L | A | 0.1870 | |
| 390 | A | A | -0.3593 | |
| 391 | S | A | 0.0000 | |
| 392 | R | A | -2.1232 | |
| 393 | S | A | -1.4649 | |
| 394 | L | A | 0.0000 | |
| 395 | R | A | -2.1362 | |
| 396 | E | A | -1.7055 | |
| 397 | L | A | 0.0000 | |
| 398 | D | A | -0.1845 | |
| 399 | L | A | 0.0000 | |
| 400 | S | A | -0.9345 | |
| 401 | N | A | -1.9188 | |
| 402 | N | A | 0.0000 | |
| 403 | C | A | -0.0185 | |
| 404 | M | A | 0.0000 | |
| 405 | G | A | -0.0305 | |
| 406 | D | A | -1.1626 | |
| 407 | P | A | -1.0110 | |
| 408 | G | A | 0.0000 | |
| 409 | I | A | 0.0000 | |
| 410 | R | A | -2.0889 | |
| 411 | Q | A | -1.7458 | |
| 412 | L | A | 0.0000 | |
| 413 | L | A | 0.0000 | |
| 414 | E | A | -2.4340 | |
| 415 | S | A | 0.0000 | |
| 416 | V | A | 0.0000 | |
| 417 | R | A | -1.8158 | |
| 418 | Q | A | -1.3872 | |
| 419 | P | A | -0.7571 | |
| 420 | S | A | -0.7192 | |
| 421 | C | A | 0.0000 | |
| 422 | G | A | -1.4466 | |
| 423 | L | A | 0.0000 | |
| 424 | E | A | -2.7399 | |
| 425 | Q | A | -2.1228 | |
| 426 | L | A | 0.0000 | |
| 427 | V | A | -0.2490 | |
| 428 | L | A | 0.0000 | |
| 429 | Y | A | 0.0501 | |
| 430 | D | A | -1.4121 | |
| 431 | I | A | 0.0000 | |
| 432 | Y | A | 0.6882 | |
| 433 | W | A | -0.3747 | |
| 434 | T | A | -1.6709 | |
| 435 | E | A | -3.3986 | |
| 436 | E | A | -3.7133 | |
| 437 | M | A | 0.0000 | |
| 438 | D | A | -3.4336 | |
| 439 | D | A | -4.1558 | |
| 440 | Q | A | -3.1847 | |
| 441 | L | A | 0.0000 | |
| 442 | R | A | -3.6886 | |
| 443 | A | A | -2.9265 | |
| 444 | L | A | 0.0000 | |
| 445 | E | A | -3.2066 | |
| 446 | E | A | -3.4945 | |
| 447 | D | A | -3.3347 | |
| 448 | K | A | -2.8274 | |
| 449 | P | A | -2.0827 | |
| 450 | S | A | -1.8332 | |
| 451 | L | A | 0.0000 | |
| 452 | R | A | -2.5674 | |
| 453 | I | A | 0.0000 | |
| 454 | I | A | 0.0152 | |
| 455 | S | A | 0.0430 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.6226 | 1.8634 | View | CSV | PDB |
| 4.5 | -0.686 | 1.739 | View | CSV | PDB |
| 5.0 | -0.7671 | 1.5765 | View | CSV | PDB |
| 5.5 | -0.8534 | 1.3967 | View | CSV | PDB |
| 6.0 | -0.9328 | 1.2153 | View | CSV | PDB |
| 6.5 | -0.996 | 1.1318 | View | CSV | PDB |
| 7.0 | -1.0389 | 1.1411 | View | CSV | PDB |
| 7.5 | -1.0652 | 1.1999 | View | CSV | PDB |
| 8.0 | -1.081 | 1.2599 | View | CSV | PDB |
| 8.5 | -1.0888 | 1.32 | View | CSV | PDB |
| 9.0 | -1.0879 | 1.3793 | 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