| Chain sequence(s) |
A: GSKLLDEAIQAVKVQSFQMKRCLDKNKLMDALKHASNMLGELRTSMLSPKSYYELYMAISDELHYLEVYLTDEFAKGRKVADLYELVQYAGNIIPRLYLLITVGVVYVKSFPQSRKDILKDLVEMCRGVQHPLRGLFLRNYLLQCTRNILPDEGEPTDEETTGDISDSMDFVLLNFAEMNKLWVRMQHKRERERQELRILVGTNLVRLSQLEGVNVERYKQIVLTGILEQVVNCRDALAQEYLMECIIQVFPDEFHLQTLNPFLRACAELHQNVNVKNIIIALIDRLALFAHREDGPGIPADIKLFDIFSQQVATVIQSRQDMPSEDVVSLQVSLINLAMKCYPDRVDYVDKVLETTVEIFNKLSSAVSKELTRLLKIPVDTYNNILTVLKLKHFHPLFEYFDYESRKSMSCYVLSNVDQVDSIMNLVSTLIQ
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] (00:00:10)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:10)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:10)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:10)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:12)
[INFO] FoldX: Starting FoldX energy minimization (00:00:12)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:32)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1c148a291741d3f/tmp/folded.pdb (00:07:32)
[INFO] Main: Simulation completed successfully. (00:10:30)
|
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 |
|---|---|---|---|---|
| 12 | G | A | -0.9769 | |
| 13 | S | A | -1.8721 | |
| 14 | K | A | -2.8185 | |
| 15 | L | A | -1.6317 | |
| 16 | L | A | -2.1087 | |
| 17 | D | A | -3.4558 | |
| 18 | E | A | -3.5392 | |
| 19 | A | A | 0.0000 | |
| 20 | I | A | -2.1043 | |
| 21 | Q | A | -2.4824 | |
| 22 | A | A | -1.4159 | |
| 23 | V | A | 0.0000 | |
| 24 | K | A | -1.3592 | |
| 25 | V | A | 0.3478 | |
| 26 | Q | A | -0.5873 | |
| 27 | S | A | 0.0000 | |
| 28 | F | A | 0.8186 | |
| 29 | Q | A | -1.0539 | |
| 30 | M | A | 0.0000 | |
| 31 | K | A | -1.9578 | |
| 32 | R | A | -3.3536 | |
| 33 | C | A | -3.5366 | |
| 34 | L | A | 0.0000 | |
| 35 | D | A | -4.1040 | |
| 36 | K | A | -4.1861 | |
| 37 | N | A | -4.0849 | |
| 38 | K | A | -3.8234 | |
| 39 | L | A | 0.0000 | |
| 40 | M | A | -1.5335 | |
| 41 | D | A | -3.0830 | |
| 42 | A | A | 0.0000 | |
| 43 | L | A | 0.0000 | |
| 44 | K | A | -2.4585 | |
| 45 | H | A | -1.3523 | |
| 46 | A | A | 0.0000 | |
| 47 | S | A | -1.3929 | |
| 48 | N | A | -1.0960 | |
| 49 | M | A | 0.0000 | |
| 50 | L | A | 0.0000 | |
| 51 | G | A | -0.9655 | |
| 52 | E | A | -1.2061 | |
| 53 | L | A | 0.0000 | |
| 54 | R | A | -1.4806 | |
| 55 | T | A | -0.5411 | |
| 56 | S | A | -0.1609 | |
| 57 | M | A | 0.7608 | |
| 58 | L | A | 0.0000 | |
| 59 | S | A | -0.7723 | |
| 60 | P | A | 0.0000 | |
| 61 | K | A | -2.2914 | |
| 62 | S | A | -1.3159 | |
| 63 | Y | A | 0.0000 | |
| 64 | Y | A | -0.9355 | |
| 65 | E | A | -1.3522 | |
| 66 | L | A | 0.0000 | |
| 67 | Y | A | 0.0000 | |
| 68 | M | A | -0.2318 | |
| 69 | A | A | -0.7850 | |
| 70 | I | A | 0.0000 | |
| 71 | S | A | -0.9921 | |
| 72 | D | A | -1.9010 | |
| 73 | E | A | -1.2250 | |
| 74 | L | A | 0.0000 | |
| 75 | H | A | -1.1862 | |
| 76 | Y | A | -0.2599 | |
| 77 | L | A | 0.0000 | |
| 78 | E | A | 0.0000 | |
| 79 | V | A | 0.0909 | |
| 80 | Y | A | -0.5916 | |
| 81 | L | A | 0.0000 | |
| 82 | T | A | -1.1367 | |
| 83 | D | A | -2.1872 | |
| 84 | E | A | -2.0400 | |
| 85 | F | A | -1.7973 | |
| 86 | A | A | -1.8029 | |
| 87 | K | A | -2.6145 | |
| 88 | G | A | -2.3940 | |
| 89 | R | A | -3.0105 | |
| 90 | K | A | -2.7436 | |
| 91 | V | A | 0.0000 | |
| 92 | A | A | -2.0597 | |
| 93 | D | A | -2.7762 | |
| 94 | L | A | 0.0000 | |
| 95 | Y | A | 0.0000 | |
| 96 | E | A | -1.9918 | |
| 97 | L | A | -0.5717 | |
| 98 | V | A | 0.0000 | |
| 99 | Q | A | -0.6287 | |
| 100 | Y | A | 0.5829 | |
| 101 | A | A | -0.2415 | |
| 102 | G | A | -0.4354 | |
| 103 | N | A | -0.5450 | |
| 104 | I | A | 0.0359 | |
| 105 | I | A | 0.0000 | |
| 106 | P | A | 0.0000 | |
| 107 | R | A | -0.2196 | |
| 108 | L | A | 0.0000 | |
| 109 | Y | A | 0.0000 | |
| 110 | L | A | 0.0000 | |
| 111 | L | A | 0.0000 | |
| 112 | I | A | 0.0000 | |
| 113 | T | A | 0.0000 | |
| 114 | V | A | 0.0000 | |
| 115 | G | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | V | A | 0.0000 | |
| 118 | Y | A | -0.6703 | |
| 119 | V | A | 0.0000 | |
| 120 | K | A | -0.8835 | |
| 121 | S | A | 0.0000 | |
| 122 | F | A | -1.1595 | |
| 123 | P | A | -1.9557 | |
| 124 | Q | A | -2.5855 | |
| 125 | S | A | -1.6004 | |
| 126 | R | A | 0.0000 | |
| 127 | K | A | -2.8516 | |
| 128 | D | A | -3.2386 | |
| 129 | I | A | -2.1158 | |
| 130 | L | A | 0.0000 | |
| 131 | K | A | -3.2980 | |
| 132 | D | A | -3.0779 | |
| 133 | L | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | E | A | -1.9876 | |
| 136 | M | A | -1.3476 | |
| 137 | C | A | 0.0000 | |
| 138 | R | A | -2.0157 | |
| 139 | G | A | -1.3758 | |
| 140 | V | A | 0.0000 | |
| 141 | Q | A | -1.9975 | |
| 142 | H | A | -1.2682 | |
| 143 | P | A | -1.1056 | |
| 144 | L | A | 0.0000 | |
| 145 | R | A | -0.8735 | |
| 146 | G | A | 0.0000 | |
| 147 | L | A | 0.0000 | |
| 148 | F | A | 0.0000 | |
| 149 | L | A | 0.0000 | |
| 150 | R | A | 0.0000 | |
| 151 | N | A | 0.0000 | |
| 152 | Y | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | L | A | 0.0000 | |
| 155 | Q | A | -1.5958 | |
| 156 | C | A | -1.1729 | |
| 157 | T | A | 0.0000 | |
| 158 | R | A | -2.7081 | |
| 159 | N | A | -2.1868 | |
| 160 | I | A | 0.0000 | |
| 161 | L | A | -1.5186 | |
| 162 | P | A | 0.0000 | |
| 163 | D | A | -2.8235 | |
| 164 | E | A | -3.2452 | |
| 165 | G | A | -2.2318 | |
| 166 | E | A | -2.3284 | |
| 167 | P | A | -1.8223 | |
| 168 | T | A | -2.1076 | |
| 169 | D | A | -3.3596 | |
| 170 | E | A | -3.8386 | |
| 171 | E | A | -3.6203 | |
| 172 | T | A | -2.8631 | |
| 173 | T | A | -2.2194 | |
| 174 | G | A | -2.2667 | |
| 175 | D | A | -2.6595 | |
| 176 | I | A | 0.0000 | |
| 177 | S | A | -1.4392 | |
| 178 | D | A | -2.2829 | |
| 179 | S | A | 0.0000 | |
| 180 | M | A | 0.0000 | |
| 181 | D | A | -1.8365 | |
| 182 | F | A | 0.0000 | |
| 183 | V | A | 0.0000 | |
| 184 | L | A | -0.2453 | |
| 185 | L | A | -0.3140 | |
| 186 | N | A | 0.0000 | |
| 187 | F | A | 0.0000 | |
| 188 | A | A | -0.5717 | |
| 189 | E | A | -1.0647 | |
| 190 | M | A | 0.0000 | |
| 191 | N | A | 0.0000 | |
| 192 | K | A | -1.9328 | |
| 193 | L | A | 0.0000 | |
| 194 | W | A | 0.0000 | |
| 195 | V | A | -1.2587 | |
| 196 | R | A | -2.1327 | |
| 197 | M | A | -1.5659 | |
| 198 | Q | A | -2.3591 | |
| 199 | H | A | -1.7036 | |
| 208 | K | A | -3.2956 | |
| 209 | R | A | -4.2341 | |
| 210 | E | A | -3.9949 | |
| 211 | R | A | -4.1203 | |
| 212 | E | A | -3.7257 | |
| 213 | R | A | 0.0000 | |
| 214 | Q | A | -2.7065 | |
| 215 | E | A | -2.5459 | |
| 216 | L | A | 0.0000 | |
| 217 | R | A | -0.8750 | |
| 218 | I | A | 0.4391 | |
| 219 | L | A | 0.0000 | |
| 220 | V | A | 0.0000 | |
| 221 | G | A | 0.0000 | |
| 222 | T | A | 0.3021 | |
| 223 | N | A | 0.0000 | |
| 224 | L | A | 0.0000 | |
| 225 | V | A | 0.3033 | |
| 226 | R | A | -0.8097 | |
| 227 | L | A | 0.0000 | |
| 228 | S | A | -0.8182 | |
| 229 | Q | A | -1.8594 | |
| 230 | L | A | 0.0000 | |
| 231 | E | A | -2.9965 | |
| 232 | G | A | 0.0000 | |
| 233 | V | A | 0.0000 | |
| 234 | N | A | -1.7864 | |
| 235 | V | A | -1.4996 | |
| 236 | E | A | -2.5731 | |
| 237 | R | A | -1.8371 | |
| 238 | Y | A | 0.0000 | |
| 239 | K | A | -2.3382 | |
| 240 | Q | A | -1.9442 | |
| 241 | I | A | -0.4936 | |
| 242 | V | A | 0.0000 | |
| 243 | L | A | 0.0000 | |
| 244 | T | A | -0.9767 | |
| 245 | G | A | -0.9717 | |
| 246 | I | A | 0.0000 | |
| 247 | L | A | 0.0000 | |
| 248 | E | A | -2.3167 | |
| 249 | Q | A | -1.9358 | |
| 250 | V | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | N | A | -2.5928 | |
| 253 | C | A | -2.0354 | |
| 254 | R | A | -2.6440 | |
| 255 | D | A | -1.7214 | |
| 256 | A | A | -1.4022 | |
| 257 | L | A | -0.8201 | |
| 258 | A | A | 0.0000 | |
| 259 | Q | A | 0.0000 | |
| 260 | E | A | -1.2961 | |
| 261 | Y | A | -0.5344 | |
| 262 | L | A | 0.0000 | |
| 263 | M | A | 0.0000 | |
| 264 | E | A | -1.6174 | |
| 265 | C | A | -0.5895 | |
| 266 | I | A | 0.0000 | |
| 267 | I | A | 0.0000 | |
| 268 | Q | A | -1.2904 | |
| 269 | V | A | -0.3993 | |
| 270 | F | A | 0.0000 | |
| 271 | P | A | -0.6690 | |
| 272 | D | A | 0.0000 | |
| 273 | E | A | -1.5702 | |
| 274 | F | A | -1.1556 | |
| 275 | H | A | 0.0000 | |
| 276 | L | A | 0.0000 | |
| 277 | Q | A | -1.4416 | |
| 278 | T | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | N | A | -1.7716 | |
| 281 | P | A | -1.3691 | |
| 282 | F | A | 0.0000 | |
| 283 | L | A | 0.0000 | |
| 284 | R | A | -1.8739 | |
| 285 | A | A | 0.0000 | |
| 286 | C | A | 0.0000 | |
| 287 | A | A | -1.3801 | |
| 288 | E | A | -2.1928 | |
| 289 | L | A | 0.0000 | |
| 290 | H | A | -2.7582 | |
| 291 | Q | A | -3.1658 | |
| 292 | N | A | -2.5805 | |
| 293 | V | A | 0.0000 | |
| 294 | N | A | -1.6924 | |
| 295 | V | A | 0.0000 | |
| 296 | K | A | -0.9811 | |
| 297 | N | A | -1.6605 | |
| 298 | I | A | 0.0000 | |
| 299 | I | A | 0.0000 | |
| 300 | I | A | -0.5991 | |
| 301 | A | A | -1.2058 | |
| 302 | L | A | 0.0000 | |
| 303 | I | A | 0.0000 | |
| 304 | D | A | -1.3406 | |
| 305 | R | A | -0.8824 | |
| 306 | L | A | 0.0000 | |
| 307 | A | A | -0.8089 | |
| 308 | L | A | -0.2983 | |
| 309 | F | A | -1.1049 | |
| 310 | A | A | -1.3508 | |
| 311 | H | A | -2.3145 | |
| 312 | R | A | -3.3954 | |
| 313 | E | A | -3.8618 | |
| 314 | D | A | -3.4631 | |
| 315 | G | A | -2.5638 | |
| 316 | P | A | -1.7564 | |
| 317 | G | A | -1.5219 | |
| 318 | I | A | -0.9093 | |
| 319 | P | A | -0.8713 | |
| 320 | A | A | -1.1671 | |
| 321 | D | A | -2.1134 | |
| 322 | I | A | -1.7095 | |
| 323 | K | A | -2.5304 | |
| 324 | L | A | 0.0000 | |
| 325 | F | A | 0.0000 | |
| 326 | D | A | -2.5252 | |
| 327 | I | A | -1.6982 | |
| 328 | F | A | 0.0000 | |
| 329 | S | A | -1.3274 | |
| 330 | Q | A | -1.8005 | |
| 331 | Q | A | -1.5138 | |
| 332 | V | A | 0.0000 | |
| 333 | A | A | -0.7211 | |
| 334 | T | A | -0.9387 | |
| 335 | V | A | 0.0000 | |
| 336 | I | A | -0.7729 | |
| 337 | Q | A | -1.2971 | |
| 338 | S | A | -1.4903 | |
| 339 | R | A | 0.0000 | |
| 340 | Q | A | -2.7047 | |
| 341 | D | A | -2.7041 | |
| 342 | M | A | -1.8587 | |
| 343 | P | A | -1.0519 | |
| 344 | S | A | -0.5308 | |
| 345 | E | A | -1.1863 | |
| 346 | D | A | -0.8889 | |
| 347 | V | A | 0.0000 | |
| 348 | V | A | 0.0000 | |
| 349 | S | A | 0.0000 | |
| 350 | L | A | 0.0000 | |
| 351 | Q | A | 0.0000 | |
| 352 | V | A | 0.0000 | |
| 353 | S | A | 0.0000 | |
| 354 | L | A | 0.0000 | |
| 355 | I | A | 0.0000 | |
| 356 | N | A | -0.5374 | |
| 357 | L | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | M | A | 0.0000 | |
| 360 | K | A | -1.9242 | |
| 361 | C | A | -0.9744 | |
| 362 | Y | A | -1.1856 | |
| 363 | P | A | -1.6643 | |
| 364 | D | A | -2.5559 | |
| 365 | R | A | -2.2716 | |
| 366 | V | A | -1.9172 | |
| 367 | D | A | -2.7587 | |
| 368 | Y | A | -1.9534 | |
| 369 | V | A | 0.0000 | |
| 370 | D | A | -2.4042 | |
| 371 | K | A | -2.4530 | |
| 372 | V | A | 0.0000 | |
| 373 | L | A | 0.0000 | |
| 374 | E | A | -2.1679 | |
| 375 | T | A | -1.4115 | |
| 376 | T | A | 0.0000 | |
| 377 | V | A | -1.6115 | |
| 378 | E | A | -2.4506 | |
| 379 | I | A | -1.3601 | |
| 380 | F | A | 0.0000 | |
| 381 | N | A | -1.9876 | |
| 382 | K | A | -1.8908 | |
| 383 | L | A | 0.1271 | |
| 391 | S | A | -0.8751 | |
| 392 | S | A | -1.1412 | |
| 393 | A | A | -0.8711 | |
| 394 | V | A | -1.2775 | |
| 395 | S | A | -1.6263 | |
| 396 | K | A | -2.4767 | |
| 397 | E | A | 0.0000 | |
| 398 | L | A | 0.0000 | |
| 399 | T | A | -1.6058 | |
| 400 | R | A | -2.2775 | |
| 401 | L | A | 0.0000 | |
| 402 | L | A | 0.0000 | |
| 403 | K | A | -1.5094 | |
| 404 | I | A | -1.1268 | |
| 405 | P | A | 0.0000 | |
| 406 | V | A | 0.0000 | |
| 407 | D | A | -2.3987 | |
| 408 | T | A | -1.6506 | |
| 409 | Y | A | -1.2786 | |
| 410 | N | A | -1.8733 | |
| 411 | N | A | -1.1487 | |
| 412 | I | A | 0.3475 | |
| 413 | L | A | 0.9244 | |
| 414 | T | A | -0.1242 | |
| 415 | V | A | 0.0000 | |
| 416 | L | A | -0.5481 | |
| 417 | K | A | -2.0875 | |
| 418 | L | A | 0.0000 | |
| 419 | K | A | -2.6189 | |
| 420 | H | A | -1.8252 | |
| 421 | F | A | 0.0000 | |
| 422 | H | A | -0.7064 | |
| 423 | P | A | -1.0673 | |
| 424 | L | A | 0.0000 | |
| 425 | F | A | 0.0000 | |
| 426 | E | A | -1.6073 | |
| 427 | Y | A | -0.5144 | |
| 428 | F | A | 0.0000 | |
| 429 | D | A | -2.3048 | |
| 430 | Y | A | -0.9846 | |
| 431 | E | A | -2.1181 | |
| 432 | S | A | -1.8252 | |
| 433 | R | A | -1.6744 | |
| 434 | K | A | -1.4839 | |
| 435 | S | A | -0.8559 | |
| 436 | M | A | 0.0000 | |
| 437 | S | A | 0.0000 | |
| 438 | C | A | 0.3198 | |
| 439 | Y | A | 0.5659 | |
| 440 | V | A | 0.0000 | |
| 441 | L | A | 1.1482 | |
| 442 | S | A | 0.6955 | |
| 443 | N | A | 0.1586 | |
| 444 | V | A | 1.6409 | |
| 455 | D | A | -2.5824 | |
| 456 | Q | A | -2.1929 | |
| 457 | V | A | -1.0607 | |
| 458 | D | A | -2.3050 | |
| 459 | S | A | -1.5050 | |
| 460 | I | A | -0.4596 | |
| 461 | M | A | -0.3358 | |
| 462 | N | A | -0.8612 | |
| 463 | L | A | 0.8458 | |
| 464 | V | A | 0.0000 | |
| 465 | S | A | -0.0468 | |
| 466 | T | A | -0.0604 | |
| 467 | L | A | -0.2606 | |
| 468 | I | A | -0.3249 | |
| 469 | Q | A | -0.9125 |
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 | -0.9071 | 1.7264 | View | CSV | PDB |
| 4.5 | -0.9977 | 1.7281 | View | CSV | PDB |
| 5.0 | -1.1071 | 1.739 | View | CSV | PDB |
| 5.5 | -1.2169 | 1.773 | View | CSV | PDB |
| 6.0 | -1.3093 | 1.85 | View | CSV | PDB |
| 6.5 | -1.3719 | 1.9793 | View | CSV | PDB |
| 7.0 | -1.4038 | 2.1477 | View | CSV | PDB |
| 7.5 | -1.4141 | 2.3351 | View | CSV | PDB |
| 8.0 | -1.4116 | 2.5295 | View | CSV | PDB |
| 8.5 | -1.398 | 2.7257 | View | CSV | PDB |
| 9.0 | -1.3692 | 2.9204 | 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