| Chain sequence(s) |
A: VNINILQQIGYIKQQVRQLSYYSQSSSSYIVVKLLPNIQPTDDSCEFKSVTQYNKTLSNLLLPIAENINNIAIGIAALGVATAAQVTAAVSLVQAQTNARAIAAMKNSIQATNRAVFEVKEGTQQLAIAVQAIQDHINTIMNTQLNNMSCQILDNQLATSLGLYLTELTTCFQPQLTNPALSPISIQCLRSLLGSMTPAVVQATLSTSISAAEILSAGLMEGQIISVLLDEMQMIVKINIPTIVTQSNALVIDFYSISSFINNQESIIQLPDRILEIGNEQWSYPAKNCKLTRHHIFCQYNEAERLSLESKLCLAGNISACVFSPIAGSYMRRFVALDGTIVANCRSLTCLCKSPSYPIYQPDHHAVTTIDLTACQTLSLDGLDFSIVSLSNITYAENLTISLSQTINTQPIDISTELSKVNASLQNAVKYIKESNHQLQS
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] (00:00:13)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:13)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:13)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:13)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:14)
[INFO] FoldX: Starting FoldX energy minimization (00:00:14)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:03:53)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/687c4f35f88a63e/tmp/folded.pdb (00:03:53)
[INFO] Main: Simulation completed successfully. (00:06:42)
|
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 |
|---|---|---|---|---|
| 0 | V | A | -0.2681 | |
| 1 | N | A | -0.0934 | |
| 2 | I | A | -0.0623 | |
| 3 | N | A | -0.4351 | |
| 4 | I | A | -0.0217 | |
| 5 | L | A | 0.0000 | |
| 6 | Q | A | 0.0000 | |
| 7 | Q | A | 0.0000 | |
| 8 | I | A | 0.0000 | |
| 9 | G | A | 0.0000 | |
| 10 | Y | A | 0.0000 | |
| 11 | I | A | 0.0000 | |
| 12 | K | A | -1.1334 | |
| 13 | Q | A | -1.2230 | |
| 14 | Q | A | -1.1297 | |
| 15 | V | A | -0.4533 | |
| 16 | R | A | -0.8845 | |
| 17 | Q | A | -0.7715 | |
| 18 | L | A | 0.0000 | |
| 19 | S | A | -0.1103 | |
| 20 | Y | A | -0.0398 | |
| 21 | Y | A | 0.0000 | |
| 22 | S | A | -0.5364 | |
| 23 | Q | A | -0.8549 | |
| 24 | S | A | -0.5128 | |
| 25 | S | A | -0.2339 | |
| 26 | S | A | -0.3357 | |
| 27 | S | A | -0.0903 | |
| 28 | Y | A | 0.0000 | |
| 29 | I | A | 0.0000 | |
| 30 | V | A | 0.0000 | |
| 31 | V | A | 0.0000 | |
| 32 | K | A | 0.0000 | |
| 33 | L | A | 0.0000 | |
| 34 | L | A | 0.1498 | |
| 35 | P | A | 0.0000 | |
| 36 | N | A | -0.8728 | |
| 37 | I | A | -0.4953 | |
| 38 | Q | A | -1.6729 | |
| 39 | P | A | -1.7323 | |
| 40 | T | A | -1.7846 | |
| 41 | D | A | -3.0872 | |
| 42 | D | A | -2.9526 | |
| 43 | S | A | -2.0374 | |
| 44 | C | A | -2.2417 | |
| 45 | E | A | -2.7884 | |
| 46 | F | A | 0.0000 | |
| 47 | K | A | -2.6553 | |
| 48 | S | A | -1.8684 | |
| 49 | V | A | -1.0368 | |
| 50 | T | A | -1.7170 | |
| 51 | Q | A | -1.8928 | |
| 52 | Y | A | 0.0000 | |
| 53 | N | A | -1.6916 | |
| 54 | K | A | -2.4579 | |
| 55 | T | A | -1.5376 | |
| 56 | L | A | 0.0000 | |
| 57 | S | A | -1.2645 | |
| 58 | N | A | -1.4145 | |
| 59 | L | A | -0.5368 | |
| 60 | L | A | 0.0000 | |
| 61 | L | A | -0.2128 | |
| 62 | P | A | -0.8662 | |
| 63 | I | A | 0.0000 | |
| 64 | A | A | 0.0000 | |
| 65 | E | A | -2.4996 | |
| 66 | N | A | -1.7274 | |
| 67 | I | A | 0.0000 | |
| 68 | N | A | -2.4982 | |
| 69 | N | A | -2.2508 | |
| 70 | I | A | -0.3035 | |
| 71 | A | A | -0.5362 | |
| 88 | I | A | 2.6134 | |
| 89 | G | A | 1.4897 | |
| 90 | I | A | 2.1468 | |
| 91 | A | A | 0.9017 | |
| 92 | A | A | 0.2803 | |
| 93 | L | A | 0.0000 | |
| 94 | G | A | 0.6990 | |
| 95 | V | A | 1.7560 | |
| 96 | A | A | 0.9668 | |
| 97 | T | A | 0.3655 | |
| 98 | A | A | 0.2754 | |
| 99 | A | A | 0.2743 | |
| 100 | Q | A | 0.2975 | |
| 101 | V | A | 1.2205 | |
| 102 | T | A | 0.8085 | |
| 103 | A | A | 0.3852 | |
| 104 | A | A | 0.0000 | |
| 105 | V | A | 1.8193 | |
| 106 | S | A | 0.3919 | |
| 107 | L | A | 0.0000 | |
| 108 | V | A | 1.1269 | |
| 109 | Q | A | -0.5580 | |
| 110 | A | A | 0.0000 | |
| 111 | Q | A | 0.0000 | |
| 112 | T | A | -1.2131 | |
| 113 | N | A | -1.6385 | |
| 114 | A | A | 0.0000 | |
| 115 | R | A | -2.1319 | |
| 116 | A | A | -1.5210 | |
| 117 | I | A | 0.0000 | |
| 118 | A | A | -0.9966 | |
| 119 | A | A | -0.8894 | |
| 120 | M | A | -1.1072 | |
| 121 | K | A | -1.4926 | |
| 122 | N | A | -1.6380 | |
| 123 | S | A | -0.9986 | |
| 124 | I | A | 0.0000 | |
| 125 | Q | A | -1.1126 | |
| 126 | A | A | -0.9022 | |
| 127 | T | A | -1.0067 | |
| 128 | N | A | -1.7693 | |
| 129 | R | A | -2.4158 | |
| 130 | A | A | 0.0000 | |
| 131 | V | A | -0.5762 | |
| 132 | F | A | -0.6766 | |
| 133 | E | A | -1.6440 | |
| 134 | V | A | 0.0000 | |
| 135 | K | A | -3.1595 | |
| 136 | E | A | -3.2921 | |
| 137 | G | A | -2.2436 | |
| 138 | T | A | -1.9370 | |
| 139 | Q | A | -2.9579 | |
| 140 | Q | A | -2.9125 | |
| 141 | L | A | -1.7884 | |
| 142 | A | A | 0.0000 | |
| 143 | I | A | -0.3291 | |
| 144 | A | A | 0.0000 | |
| 145 | V | A | 0.0000 | |
| 146 | Q | A | 0.0000 | |
| 147 | A | A | 0.0000 | |
| 148 | I | A | -0.8501 | |
| 149 | Q | A | 0.0000 | |
| 150 | D | A | -2.6440 | |
| 151 | H | A | -1.7246 | |
| 152 | I | A | 0.0000 | |
| 153 | N | A | -1.9300 | |
| 154 | T | A | -1.4291 | |
| 155 | I | A | -0.8782 | |
| 156 | M | A | -1.2825 | |
| 157 | N | A | -1.7016 | |
| 158 | T | A | -1.1209 | |
| 159 | Q | A | -1.5874 | |
| 160 | L | A | -0.9978 | |
| 161 | N | A | -1.7335 | |
| 162 | N | A | -1.3746 | |
| 163 | M | A | -0.1648 | |
| 164 | S | A | -0.3524 | |
| 165 | C | A | -1.2180 | |
| 166 | Q | A | -1.4529 | |
| 167 | I | A | -0.3034 | |
| 168 | L | A | 0.0000 | |
| 169 | D | A | 0.0000 | |
| 170 | N | A | -1.6281 | |
| 171 | Q | A | -0.8042 | |
| 172 | L | A | 0.0000 | |
| 173 | A | A | -0.5881 | |
| 174 | T | A | -0.0375 | |
| 175 | S | A | 0.0000 | |
| 176 | L | A | 0.0000 | |
| 177 | G | A | 0.2881 | |
| 178 | L | A | 1.0239 | |
| 179 | Y | A | 0.0000 | |
| 180 | L | A | -0.0433 | |
| 181 | T | A | -0.3768 | |
| 182 | E | A | -1.6872 | |
| 183 | L | A | 0.0000 | |
| 184 | T | A | -0.5555 | |
| 185 | T | A | -0.7563 | |
| 186 | C | A | -0.4337 | |
| 187 | F | A | -0.1690 | |
| 188 | Q | A | -0.8465 | |
| 189 | P | A | -0.9197 | |
| 190 | Q | A | -1.3012 | |
| 191 | L | A | -0.4594 | |
| 192 | T | A | -0.1393 | |
| 193 | N | A | 0.0000 | |
| 194 | P | A | -0.5485 | |
| 195 | A | A | 0.0000 | |
| 196 | L | A | 0.0000 | |
| 197 | S | A | -0.1752 | |
| 198 | P | A | -0.1639 | |
| 199 | I | A | -0.0738 | |
| 200 | S | A | -0.2040 | |
| 201 | I | A | 0.0352 | |
| 202 | Q | A | -1.2478 | |
| 203 | C | A | 0.0000 | |
| 204 | L | A | 0.0000 | |
| 205 | R | A | -1.2197 | |
| 206 | S | A | 0.0000 | |
| 207 | L | A | 0.0000 | |
| 208 | L | A | 0.0000 | |
| 209 | G | A | -0.7178 | |
| 210 | S | A | -0.5387 | |
| 211 | M | A | -0.4050 | |
| 212 | T | A | 0.0000 | |
| 213 | P | A | -0.5194 | |
| 214 | A | A | -0.4294 | |
| 215 | V | A | 0.0000 | |
| 216 | V | A | 0.0000 | |
| 217 | Q | A | -0.9024 | |
| 218 | A | A | -0.2328 | |
| 219 | T | A | 0.3504 | |
| 220 | L | A | 1.2230 | |
| 221 | S | A | 0.4777 | |
| 222 | T | A | 0.2282 | |
| 223 | S | A | 0.2240 | |
| 224 | I | A | 0.0000 | |
| 225 | S | A | -0.2234 | |
| 226 | A | A | -0.2682 | |
| 227 | A | A | -0.2822 | |
| 228 | E | A | -0.5156 | |
| 229 | I | A | 0.0000 | |
| 230 | L | A | 0.0386 | |
| 231 | S | A | -0.1215 | |
| 232 | A | A | -0.1031 | |
| 233 | G | A | -0.0997 | |
| 234 | L | A | 0.0000 | |
| 235 | M | A | 0.0000 | |
| 236 | E | A | -0.2621 | |
| 237 | G | A | 0.0000 | |
| 238 | Q | A | 0.0000 | |
| 239 | I | A | 0.0000 | |
| 240 | I | A | 0.0000 | |
| 241 | S | A | -0.2498 | |
| 242 | V | A | -0.1096 | |
| 243 | L | A | -0.1209 | |
| 244 | L | A | -0.3131 | |
| 245 | D | A | -1.6136 | |
| 246 | E | A | -1.2115 | |
| 247 | M | A | 0.0000 | |
| 248 | Q | A | 0.0000 | |
| 249 | M | A | 0.0000 | |
| 250 | I | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | K | A | -0.4644 | |
| 253 | I | A | 0.0000 | |
| 254 | N | A | -0.5632 | |
| 255 | I | A | 0.0000 | |
| 256 | P | A | 0.0000 | |
| 257 | T | A | 0.0260 | |
| 258 | I | A | 0.4103 | |
| 259 | V | A | 0.3670 | |
| 260 | T | A | -0.4428 | |
| 261 | Q | A | -1.3956 | |
| 262 | S | A | -0.9000 | |
| 263 | N | A | -1.4334 | |
| 264 | A | A | -0.4429 | |
| 265 | L | A | 0.0568 | |
| 266 | V | A | 0.0000 | |
| 267 | I | A | 0.0000 | |
| 268 | D | A | -1.0596 | |
| 269 | F | A | 0.0000 | |
| 270 | Y | A | -0.0206 | |
| 271 | S | A | -0.2238 | |
| 272 | I | A | 0.0000 | |
| 273 | S | A | 0.0000 | |
| 274 | S | A | 0.0000 | |
| 275 | F | A | -1.1221 | |
| 276 | I | A | 0.0000 | |
| 277 | N | A | -1.7160 | |
| 278 | N | A | -2.4816 | |
| 279 | Q | A | -1.8825 | |
| 280 | E | A | 0.0000 | |
| 281 | S | A | 0.0000 | |
| 282 | I | A | -0.0037 | |
| 283 | I | A | 0.0000 | |
| 284 | Q | A | -0.3158 | |
| 285 | L | A | -0.5119 | |
| 286 | P | A | -0.9358 | |
| 287 | D | A | -1.9151 | |
| 288 | R | A | -1.2945 | |
| 289 | I | A | 0.0000 | |
| 290 | L | A | 0.0000 | |
| 291 | E | A | -0.6471 | |
| 292 | I | A | -0.4162 | |
| 293 | G | A | -1.3084 | |
| 294 | N | A | -2.1570 | |
| 295 | E | A | -2.3599 | |
| 296 | Q | A | -1.5624 | |
| 297 | W | A | -1.2962 | |
| 298 | S | A | -1.3474 | |
| 299 | Y | A | 0.0000 | |
| 300 | P | A | -1.4917 | |
| 301 | A | A | 0.0000 | |
| 302 | K | A | -2.4132 | |
| 303 | N | A | -2.2599 | |
| 304 | C | A | 0.0000 | |
| 305 | K | A | -0.8758 | |
| 306 | L | A | -0.8460 | |
| 307 | T | A | -1.3033 | |
| 308 | R | A | -2.3368 | |
| 309 | H | A | -1.8762 | |
| 310 | H | A | -0.9984 | |
| 311 | I | A | 0.0000 | |
| 312 | F | A | 0.0000 | |
| 313 | C | A | 0.0000 | |
| 314 | Q | A | -0.4806 | |
| 315 | Y | A | -0.0853 | |
| 316 | N | A | -1.2916 | |
| 317 | E | A | -1.5226 | |
| 318 | A | A | -1.3788 | |
| 319 | E | A | -2.3548 | |
| 320 | R | A | -2.3500 | |
| 321 | L | A | 0.0000 | |
| 322 | S | A | -0.7001 | |
| 323 | L | A | 0.2381 | |
| 324 | E | A | -1.1935 | |
| 325 | S | A | -0.8914 | |
| 326 | K | A | -1.2168 | |
| 327 | L | A | -0.2676 | |
| 328 | C | A | 0.0000 | |
| 329 | L | A | 0.0000 | |
| 330 | A | A | -0.4250 | |
| 331 | G | A | -0.3525 | |
| 332 | N | A | -0.9525 | |
| 333 | I | A | -0.2810 | |
| 334 | S | A | -0.4814 | |
| 335 | A | A | -0.5161 | |
| 336 | C | A | 0.0000 | |
| 337 | V | A | 0.3976 | |
| 338 | F | A | 0.0000 | |
| 339 | S | A | 0.0000 | |
| 340 | P | A | -0.2064 | |
| 341 | I | A | 0.0878 | |
| 342 | A | A | -0.0624 | |
| 343 | G | A | -0.2736 | |
| 344 | S | A | -0.1098 | |
| 345 | Y | A | 0.0901 | |
| 346 | M | A | 0.5564 | |
| 347 | R | A | -0.4716 | |
| 348 | R | A | -0.4034 | |
| 349 | F | A | 0.3026 | |
| 350 | V | A | 0.2163 | |
| 351 | A | A | -0.1038 | |
| 352 | L | A | -0.8099 | |
| 353 | D | A | -1.5019 | |
| 354 | G | A | -0.0238 | |
| 355 | T | A | 0.0000 | |
| 356 | I | A | 0.0000 | |
| 357 | V | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | N | A | 0.0000 | |
| 360 | C | A | 0.0000 | |
| 361 | R | A | -0.8894 | |
| 362 | S | A | -0.5374 | |
| 363 | L | A | 0.0000 | |
| 364 | T | A | -0.1466 | |
| 365 | C | A | 0.0000 | |
| 366 | L | A | 0.1962 | |
| 367 | C | A | 0.0000 | |
| 368 | K | A | -1.7729 | |
| 369 | S | A | -1.1869 | |
| 370 | P | A | -0.7758 | |
| 371 | S | A | -0.7236 | |
| 372 | Y | A | 0.3645 | |
| 373 | P | A | 0.4856 | |
| 374 | I | A | 0.9808 | |
| 375 | Y | A | 1.1630 | |
| 376 | Q | A | 0.0000 | |
| 377 | P | A | -1.0476 | |
| 378 | D | A | -2.5982 | |
| 379 | H | A | -2.2239 | |
| 380 | H | A | -1.5894 | |
| 381 | A | A | 0.0000 | |
| 382 | V | A | 0.0000 | |
| 383 | T | A | 0.0755 | |
| 384 | T | A | 0.2089 | |
| 385 | I | A | 0.0000 | |
| 386 | D | A | 0.0000 | |
| 387 | L | A | 1.2866 | |
| 388 | T | A | 0.6436 | |
| 389 | A | A | 0.1494 | |
| 390 | C | A | 0.0000 | |
| 391 | Q | A | -0.9481 | |
| 392 | T | A | -1.0794 | |
| 393 | L | A | 0.0000 | |
| 394 | S | A | 0.0000 | |
| 395 | L | A | 0.0000 | |
| 396 | D | A | -1.2889 | |
| 397 | G | A | -0.8712 | |
| 398 | L | A | -0.0440 | |
| 399 | D | A | -1.4702 | |
| 400 | F | A | -0.4569 | |
| 401 | S | A | -0.3927 | |
| 402 | I | A | 0.0000 | |
| 403 | V | A | 1.6515 | |
| 404 | S | A | 1.0047 | |
| 405 | L | A | 1.5247 | |
| 406 | S | A | 0.1239 | |
| 407 | N | A | -0.9080 | |
| 408 | I | A | 0.0270 | |
| 409 | T | A | 0.3526 | |
| 410 | Y | A | 0.8024 | |
| 411 | A | A | -0.1198 | |
| 412 | E | A | -1.2138 | |
| 413 | N | A | -2.0579 | |
| 414 | L | A | 0.0000 | |
| 415 | T | A | -0.8700 | |
| 416 | I | A | 0.0000 | |
| 417 | S | A | 0.4591 | |
| 418 | L | A | 1.3436 | |
| 419 | S | A | 0.6687 | |
| 420 | Q | A | 0.0000 | |
| 421 | T | A | 0.5459 | |
| 422 | I | A | 0.3586 | |
| 423 | N | A | -0.4845 | |
| 424 | T | A | -0.6066 | |
| 425 | Q | A | -0.8848 | |
| 426 | P | A | -0.2425 | |
| 427 | I | A | 0.9132 | |
| 428 | D | A | -0.8738 | |
| 429 | I | A | 0.0051 | |
| 430 | S | A | 0.2297 | |
| 431 | T | A | -0.3106 | |
| 432 | E | A | -0.5249 | |
| 433 | L | A | 0.8609 | |
| 434 | S | A | -0.3882 | |
| 435 | K | A | -1.0144 | |
| 436 | V | A | 0.7571 | |
| 437 | N | A | -0.4064 | |
| 438 | A | A | -0.5728 | |
| 439 | S | A | -0.1679 | |
| 440 | L | A | 0.4601 | |
| 441 | Q | A | -0.8238 | |
| 442 | N | A | -0.5056 | |
| 443 | A | A | -0.0608 | |
| 444 | V | A | -0.1027 | |
| 445 | K | A | -1.4017 | |
| 446 | Y | A | -0.0672 | |
| 447 | I | A | -0.4817 | |
| 448 | K | A | -2.4969 | |
| 449 | E | A | -2.9132 | |
| 450 | S | A | -1.8636 | |
| 451 | N | A | -2.5668 | |
| 452 | H | A | -2.8413 | |
| 453 | Q | A | -2.3710 | |
| 454 | L | A | -0.9632 | |
| 455 | Q | A | -1.4672 | |
| 456 | S | A | -0.6460 |
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 | -0.2877 | 3.9168 | View | CSV | PDB |
| 4.5 | -0.3321 | 3.9168 | View | CSV | PDB |
| 5.0 | -0.3852 | 3.9168 | View | CSV | PDB |
| 5.5 | -0.4375 | 3.9168 | View | CSV | PDB |
| 6.0 | -0.4796 | 3.9168 | View | CSV | PDB |
| 6.5 | -0.5061 | 3.9168 | View | CSV | PDB |
| 7.0 | -0.5173 | 3.9168 | View | CSV | PDB |
| 7.5 | -0.5177 | 3.9168 | View | CSV | PDB |
| 8.0 | -0.5112 | 3.9168 | View | CSV | PDB |
| 8.5 | -0.4985 | 3.9168 | View | CSV | PDB |
| 9.0 | -0.4786 | 3.9168 | 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