| Chain sequence(s) |
A: MEAGPPGSARPAEPGPCLSGQRGADHTASASLQSVAGTEPGRHPQAVAAVLPAGGCGERMGVPTPKQFCPILERPLISYTLQALERVCWIKDIVVAVTGENMEVMKSIIQKYQHKRISLVEAGVTRHRSIFNGLKALAEDQINSKLSKPEVVIIHDAVRPFVEEGVLLKVVTAAKEHGAAGAIRPLVSTVVSPSADGCLDYSLERARHRASEMPQAFLFDVIYEAYQQCSDYDLEFGTECLQLALKYCCTKAKLVEGSPDLWKVTYKRDLYAAESIIKERISQEICVVMDTEEDNKHVGHLLEEVLKSELNHVKVTSEALGHAGRHLQQIILDQCYNFVCVNVTTSDFQETQKLLSMLEESSLCILYPVVVVSVHFLDFKLVPPSQKMENLMQIREFAKEVKERNILLYGLLISYPQDDQKLQESLRQGAIIIASLIKERNSGLIGQLLIARRTQKITYFLKHLFAYLNCALCPRCCVW
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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[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 (00:08:02)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/2fbe49ffa411c5b/tmp/folded.pdb (00:08:02)
[INFO] Main: Simulation completed successfully. (00:10:17)
|
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 | M | A | 0.1951 | |
| 2 | E | A | -1.3938 | |
| 3 | A | A | -0.8976 | |
| 4 | G | A | -1.0693 | |
| 5 | P | A | -0.7176 | |
| 6 | P | A | -0.7256 | |
| 7 | G | A | -0.9960 | |
| 8 | S | A | -1.0358 | |
| 9 | A | A | -1.1294 | |
| 10 | R | A | -2.2616 | |
| 11 | P | A | -1.5796 | |
| 12 | A | A | -1.4888 | |
| 13 | E | A | -2.3486 | |
| 14 | P | A | -1.3367 | |
| 15 | G | A | -1.0042 | |
| 16 | P | A | -0.2114 | |
| 17 | C | A | 1.1142 | |
| 18 | L | A | 1.4216 | |
| 19 | S | A | 0.0197 | |
| 20 | G | A | -1.0369 | |
| 21 | Q | A | -2.3004 | |
| 22 | R | A | -2.7622 | |
| 23 | G | A | -1.9699 | |
| 24 | A | A | -1.7264 | |
| 25 | D | A | -2.3626 | |
| 26 | H | A | -1.8844 | |
| 27 | T | A | -0.9497 | |
| 28 | A | A | -0.3174 | |
| 29 | S | A | -0.2111 | |
| 30 | A | A | 0.0373 | |
| 31 | S | A | 0.2184 | |
| 32 | L | A | 0.8331 | |
| 33 | Q | A | -0.2544 | |
| 34 | S | A | 0.3508 | |
| 35 | V | A | 1.3532 | |
| 36 | A | A | 0.3185 | |
| 37 | G | A | -0.6696 | |
| 38 | T | A | -1.1624 | |
| 39 | E | A | -2.5192 | |
| 40 | P | A | -1.9714 | |
| 41 | G | A | -2.2620 | |
| 42 | R | A | -3.1038 | |
| 43 | H | A | -2.2400 | |
| 44 | P | A | -2.0054 | |
| 45 | Q | A | -2.3695 | |
| 46 | A | A | -2.0235 | |
| 47 | V | A | 0.0000 | |
| 48 | A | A | 0.0000 | |
| 49 | A | A | 0.0000 | |
| 50 | V | A | 0.0000 | |
| 51 | L | A | 0.0000 | |
| 52 | P | A | -0.6198 | |
| 53 | A | A | 0.0000 | |
| 54 | G | A | -0.5807 | |
| 55 | G | A | -0.2802 | |
| 56 | C | A | -0.3955 | |
| 57 | G | A | 0.0000 | |
| 58 | E | A | -2.6765 | |
| 59 | R | A | -2.8170 | |
| 60 | M | A | 0.0000 | |
| 61 | G | A | -1.6222 | |
| 62 | V | A | -0.7979 | |
| 63 | P | A | -0.4467 | |
| 64 | T | A | -0.3475 | |
| 65 | P | A | -0.4092 | |
| 66 | K | A | -0.9674 | |
| 67 | Q | A | 0.0000 | |
| 68 | F | A | 0.0000 | |
| 69 | C | A | 0.0000 | |
| 70 | P | A | -1.0234 | |
| 71 | I | A | 0.0000 | |
| 72 | L | A | 0.0000 | |
| 73 | E | A | -1.8393 | |
| 74 | R | A | 0.0000 | |
| 75 | P | A | -0.5878 | |
| 76 | L | A | 0.0000 | |
| 77 | I | A | 0.0000 | |
| 78 | S | A | 0.0000 | |
| 79 | Y | A | 0.0000 | |
| 80 | T | A | 0.0000 | |
| 81 | L | A | 0.0000 | |
| 82 | Q | A | -1.0766 | |
| 83 | A | A | 0.0000 | |
| 84 | L | A | 0.0000 | |
| 85 | E | A | -1.7837 | |
| 86 | R | A | -2.0659 | |
| 87 | V | A | 0.0000 | |
| 88 | C | A | -0.4141 | |
| 89 | W | A | 0.0000 | |
| 90 | I | A | 0.0000 | |
| 91 | K | A | -2.1955 | |
| 92 | D | A | -1.9594 | |
| 93 | I | A | 0.0000 | |
| 94 | V | A | 0.0000 | |
| 95 | V | A | 0.0000 | |
| 96 | A | A | 0.0000 | |
| 97 | V | A | 0.0000 | |
| 98 | T | A | -1.1958 | |
| 99 | G | A | -1.8654 | |
| 100 | E | A | -2.3598 | |
| 101 | N | A | 0.0000 | |
| 102 | M | A | -1.7310 | |
| 103 | E | A | -2.2542 | |
| 104 | V | A | -0.8232 | |
| 105 | M | A | 0.0000 | |
| 106 | K | A | -2.4304 | |
| 107 | S | A | -1.9363 | |
| 108 | I | A | 0.0000 | |
| 109 | I | A | -2.1563 | |
| 110 | Q | A | -2.8831 | |
| 111 | K | A | -2.6411 | |
| 112 | Y | A | -1.5889 | |
| 113 | Q | A | -2.4651 | |
| 114 | H | A | 0.0000 | |
| 115 | K | A | -2.6793 | |
| 116 | R | A | -2.2121 | |
| 117 | I | A | -1.0408 | |
| 118 | S | A | -0.5396 | |
| 119 | L | A | -0.2167 | |
| 120 | V | A | -0.8206 | |
| 121 | E | A | -1.9628 | |
| 122 | A | A | -0.9309 | |
| 123 | G | A | -0.2352 | |
| 124 | V | A | 0.9093 | |
| 125 | T | A | 0.0006 | |
| 126 | R | A | -0.7923 | |
| 127 | H | A | 0.0000 | |
| 128 | R | A | -1.1790 | |
| 129 | S | A | 0.0000 | |
| 130 | I | A | 0.0000 | |
| 131 | F | A | -0.7318 | |
| 132 | N | A | -1.2550 | |
| 133 | G | A | 0.0000 | |
| 134 | L | A | 0.0000 | |
| 135 | K | A | -1.8221 | |
| 136 | A | A | -1.8359 | |
| 137 | L | A | 0.0000 | |
| 138 | A | A | -2.2436 | |
| 139 | E | A | -3.0072 | |
| 140 | D | A | -3.2077 | |
| 141 | Q | A | -2.1778 | |
| 142 | I | A | -0.0091 | |
| 143 | N | A | -1.6303 | |
| 144 | S | A | -2.0919 | |
| 145 | K | A | -2.4265 | |
| 146 | L | A | -2.3369 | |
| 147 | S | A | -2.3334 | |
| 148 | K | A | -2.9812 | |
| 149 | P | A | 0.0000 | |
| 150 | E | A | -2.7769 | |
| 151 | V | A | 0.0000 | |
| 152 | V | A | 0.0000 | |
| 153 | I | A | 0.0000 | |
| 154 | I | A | 0.0000 | |
| 155 | H | A | 0.0000 | |
| 156 | D | A | 0.0000 | |
| 157 | A | A | 0.0000 | |
| 158 | V | A | 0.0000 | |
| 159 | R | A | 0.0000 | |
| 160 | P | A | 0.0000 | |
| 161 | F | A | 0.0000 | |
| 162 | V | A | 0.0000 | |
| 163 | E | A | -1.5038 | |
| 164 | E | A | -1.7551 | |
| 165 | G | A | -1.1726 | |
| 166 | V | A | 0.0000 | |
| 167 | L | A | 0.0000 | |
| 168 | L | A | -0.9297 | |
| 169 | K | A | -1.8908 | |
| 170 | V | A | 0.0000 | |
| 171 | V | A | 0.0000 | |
| 172 | T | A | -1.5644 | |
| 173 | A | A | -1.6072 | |
| 174 | A | A | 0.0000 | |
| 175 | K | A | -2.4484 | |
| 176 | E | A | -2.6577 | |
| 177 | H | A | -2.3294 | |
| 178 | G | A | 0.0000 | |
| 179 | A | A | 0.0000 | |
| 180 | A | A | 0.0000 | |
| 181 | G | A | 0.0000 | |
| 182 | A | A | 0.0000 | |
| 183 | I | A | 0.0000 | |
| 184 | R | A | -0.9396 | |
| 185 | P | A | -0.9631 | |
| 186 | L | A | -0.2027 | |
| 187 | V | A | 1.3989 | |
| 188 | S | A | 0.6977 | |
| 189 | T | A | 0.2808 | |
| 190 | V | A | 1.0284 | |
| 191 | V | A | 1.3194 | |
| 192 | S | A | 0.6900 | |
| 193 | P | A | -0.0703 | |
| 194 | S | A | -0.6631 | |
| 195 | A | A | -0.9847 | |
| 196 | D | A | -1.8835 | |
| 197 | G | A | -1.0333 | |
| 198 | C | A | 0.1114 | |
| 199 | L | A | 1.0121 | |
| 200 | D | A | -0.5522 | |
| 201 | Y | A | 1.0744 | |
| 202 | S | A | 0.4783 | |
| 203 | L | A | -0.5689 | |
| 204 | E | A | -2.6883 | |
| 205 | R | A | -2.9630 | |
| 206 | A | A | -2.3979 | |
| 207 | R | A | -3.1858 | |
| 208 | H | A | -2.5318 | |
| 209 | R | A | -1.8906 | |
| 210 | A | A | -0.6195 | |
| 211 | S | A | -0.7067 | |
| 212 | E | A | -0.8273 | |
| 213 | M | A | 0.0000 | |
| 214 | P | A | 0.0000 | |
| 215 | Q | A | 0.0000 | |
| 216 | A | A | 0.0000 | |
| 217 | F | A | 0.0000 | |
| 218 | L | A | -1.1736 | |
| 219 | F | A | 0.0000 | |
| 220 | D | A | -2.3503 | |
| 221 | V | A | -0.7218 | |
| 222 | I | A | 0.0000 | |
| 223 | Y | A | -1.5989 | |
| 224 | E | A | -2.6239 | |
| 225 | A | A | 0.0000 | |
| 226 | Y | A | 0.0000 | |
| 227 | Q | A | -2.3529 | |
| 228 | Q | A | -2.4445 | |
| 229 | C | A | -1.4623 | |
| 230 | S | A | -1.1223 | |
| 231 | D | A | -1.4809 | |
| 232 | Y | A | 0.4485 | |
| 233 | D | A | 0.0000 | |
| 234 | L | A | -0.4492 | |
| 235 | E | A | -0.6553 | |
| 236 | F | A | 1.0852 | |
| 237 | G | A | 0.1157 | |
| 238 | T | A | -0.2777 | |
| 239 | E | A | -0.5992 | |
| 240 | C | A | 0.0000 | |
| 241 | L | A | 0.0000 | |
| 242 | Q | A | -1.2349 | |
| 243 | L | A | 0.0000 | |
| 244 | A | A | 0.0000 | |
| 245 | L | A | -0.5141 | |
| 246 | K | A | -1.5338 | |
| 247 | Y | A | -0.9139 | |
| 248 | C | A | -0.5150 | |
| 249 | C | A | 0.1630 | |
| 250 | T | A | -0.6755 | |
| 251 | K | A | -1.8967 | |
| 252 | A | A | 0.0000 | |
| 253 | K | A | -1.7277 | |
| 254 | L | A | -0.6597 | |
| 255 | V | A | -1.1018 | |
| 256 | E | A | -2.1705 | |
| 257 | G | A | 0.0000 | |
| 258 | S | A | -0.8469 | |
| 259 | P | A | -0.6716 | |
| 260 | D | A | -0.5845 | |
| 261 | L | A | 0.0000 | |
| 262 | W | A | -0.5756 | |
| 263 | K | A | -1.0094 | |
| 264 | V | A | 0.0000 | |
| 265 | T | A | -1.3208 | |
| 266 | Y | A | -1.4859 | |
| 267 | K | A | -1.8667 | |
| 268 | R | A | -1.8282 | |
| 269 | D | A | -1.0581 | |
| 270 | L | A | -0.4677 | |
| 271 | Y | A | 0.3935 | |
| 272 | A | A | -0.0788 | |
| 273 | A | A | 0.0000 | |
| 274 | E | A | -0.5782 | |
| 275 | S | A | -1.1574 | |
| 276 | I | A | -0.8210 | |
| 277 | I | A | 0.0000 | |
| 278 | K | A | -2.6116 | |
| 279 | E | A | -3.4808 | |
| 280 | R | A | -3.1038 | |
| 281 | I | A | 0.0000 | |
| 282 | S | A | 0.0000 | |
| 283 | Q | A | -2.3120 | |
| 284 | E | A | -2.0366 | |
| 285 | I | A | 0.0000 | |
| 286 | C | A | 0.0000 | |
| 287 | V | A | 0.0000 | |
| 288 | V | A | 0.0000 | |
| 289 | M | A | -0.8263 | |
| 290 | D | A | -1.8715 | |
| 291 | T | A | -2.4294 | |
| 292 | E | A | -3.7974 | |
| 293 | E | A | -4.3460 | |
| 294 | D | A | -4.1317 | |
| 295 | N | A | -3.5174 | |
| 296 | K | A | -3.7958 | |
| 297 | H | A | -2.4780 | |
| 298 | V | A | -1.0264 | |
| 299 | G | A | 0.0000 | |
| 300 | H | A | -1.7601 | |
| 301 | L | A | -1.3655 | |
| 302 | L | A | 0.0000 | |
| 303 | E | A | -1.5563 | |
| 304 | E | A | -2.5028 | |
| 305 | V | A | 0.0000 | |
| 306 | L | A | 0.0000 | |
| 307 | K | A | -2.9035 | |
| 308 | S | A | -2.2338 | |
| 309 | E | A | -2.0341 | |
| 310 | L | A | 0.0000 | |
| 311 | N | A | -2.6401 | |
| 312 | H | A | -2.3213 | |
| 313 | V | A | -2.0797 | |
| 314 | K | A | -2.4515 | |
| 315 | V | A | -1.6546 | |
| 316 | T | A | -0.6595 | |
| 317 | S | A | -0.2597 | |
| 318 | E | A | -0.4742 | |
| 319 | A | A | -0.7607 | |
| 320 | L | A | -0.8031 | |
| 321 | G | A | -1.0054 | |
| 322 | H | A | -1.4663 | |
| 323 | A | A | -1.5480 | |
| 324 | G | A | -2.0985 | |
| 325 | R | A | -3.1748 | |
| 326 | H | A | -2.5390 | |
| 327 | L | A | 0.0000 | |
| 328 | Q | A | -2.2572 | |
| 329 | Q | A | -2.2921 | |
| 330 | I | A | 0.0000 | |
| 331 | I | A | -0.9447 | |
| 332 | L | A | -0.3507 | |
| 333 | D | A | -1.9178 | |
| 334 | Q | A | -1.4434 | |
| 335 | C | A | 0.0000 | |
| 336 | Y | A | 0.0000 | |
| 337 | N | A | 0.0000 | |
| 338 | F | A | 0.0000 | |
| 339 | V | A | 0.0000 | |
| 340 | C | A | 0.0000 | |
| 341 | V | A | 0.0000 | |
| 342 | N | A | 0.0000 | |
| 343 | V | A | -0.6127 | |
| 344 | T | A | -0.6521 | |
| 345 | T | A | -0.4268 | |
| 346 | S | A | -0.6200 | |
| 347 | D | A | -0.8286 | |
| 348 | F | A | 0.0000 | |
| 349 | Q | A | -1.2626 | |
| 350 | E | A | 0.0000 | |
| 351 | T | A | 0.0000 | |
| 352 | Q | A | -1.1056 | |
| 353 | K | A | -1.4340 | |
| 354 | L | A | 0.0000 | |
| 355 | L | A | 0.0000 | |
| 356 | S | A | -1.1427 | |
| 357 | M | A | -1.1442 | |
| 358 | L | A | 0.0000 | |
| 359 | E | A | -1.9881 | |
| 360 | E | A | -2.1531 | |
| 361 | S | A | -1.0072 | |
| 362 | S | A | -0.5075 | |
| 363 | L | A | 0.0000 | |
| 364 | C | A | -0.4402 | |
| 365 | I | A | -0.2486 | |
| 366 | L | A | -0.1441 | |
| 367 | Y | A | -0.1057 | |
| 368 | P | A | 0.0000 | |
| 369 | V | A | 0.0000 | |
| 370 | V | A | 0.0000 | |
| 371 | V | A | 0.0000 | |
| 372 | V | A | 0.0000 | |
| 373 | S | A | 0.0000 | |
| 374 | V | A | 0.0000 | |
| 375 | H | A | 0.0000 | |
| 376 | F | A | 0.5225 | |
| 377 | L | A | 0.0000 | |
| 378 | D | A | 0.2105 | |
| 379 | F | A | 0.5192 | |
| 380 | K | A | -0.6069 | |
| 381 | L | A | 1.2207 | |
| 382 | V | A | 0.7413 | |
| 383 | P | A | -0.1165 | |
| 384 | P | A | -0.7316 | |
| 385 | S | A | -1.4340 | |
| 386 | Q | A | -2.1846 | |
| 387 | K | A | -1.6263 | |
| 388 | M | A | -1.6735 | |
| 389 | E | A | -2.8431 | |
| 390 | N | A | -2.5566 | |
| 391 | L | A | 0.0000 | |
| 392 | M | A | -1.7637 | |
| 393 | Q | A | -2.3587 | |
| 394 | I | A | 0.0000 | |
| 395 | R | A | -3.5673 | |
| 396 | E | A | -3.7241 | |
| 397 | F | A | -2.5812 | |
| 398 | A | A | 0.0000 | |
| 399 | K | A | -4.4454 | |
| 400 | E | A | -4.4027 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -3.7842 | |
| 403 | E | A | -4.1388 | |
| 404 | R | A | -3.5620 | |
| 405 | N | A | -2.3837 | |
| 406 | I | A | 0.0000 | |
| 407 | L | A | 0.0000 | |
| 408 | L | A | 0.0000 | |
| 409 | Y | A | 0.0000 | |
| 410 | G | A | 0.0000 | |
| 411 | L | A | 0.0000 | |
| 412 | L | A | 0.0000 | |
| 413 | I | A | 0.0000 | |
| 414 | S | A | 0.0000 | |
| 415 | Y | A | -0.5832 | |
| 416 | P | A | -1.7234 | |
| 417 | Q | A | -2.5904 | |
| 418 | D | A | -3.1870 | |
| 419 | D | A | -3.8915 | |
| 420 | Q | A | -3.7462 | |
| 421 | K | A | -4.0311 | |
| 422 | L | A | 0.0000 | |
| 423 | Q | A | -3.5164 | |
| 424 | E | A | -4.0902 | |
| 425 | S | A | 0.0000 | |
| 426 | L | A | 0.0000 | |
| 427 | R | A | -1.9518 | |
| 428 | Q | A | -1.1848 | |
| 429 | G | A | 0.0000 | |
| 430 | A | A | 0.0000 | |
| 431 | I | A | 1.3335 | |
| 432 | I | A | 0.8961 | |
| 433 | I | A | 0.0000 | |
| 434 | A | A | -0.1588 | |
| 435 | S | A | -0.6537 | |
| 436 | L | A | 0.0000 | |
| 437 | I | A | 0.0000 | |
| 438 | K | A | -3.1790 | |
| 439 | E | A | -3.0007 | |
| 440 | R | A | 0.0000 | |
| 441 | N | A | -1.5313 | |
| 442 | S | A | -0.9320 | |
| 443 | G | A | -0.6202 | |
| 444 | L | A | -0.3198 | |
| 445 | I | A | -0.8957 | |
| 446 | G | A | -1.8322 | |
| 447 | Q | A | -0.7856 | |
| 448 | L | A | 0.1172 | |
| 449 | L | A | 0.6250 | |
| 450 | I | A | 0.5631 | |
| 451 | A | A | 0.0000 | |
| 452 | R | A | -2.3894 | |
| 453 | R | A | -3.6887 | |
| 454 | T | A | -2.4462 | |
| 455 | Q | A | -2.0974 | |
| 456 | K | A | -1.5184 | |
| 457 | I | A | 0.4320 | |
| 458 | T | A | 0.3355 | |
| 459 | Y | A | 1.7134 | |
| 460 | F | A | 2.6005 | |
| 461 | L | A | 2.2461 | |
| 462 | K | A | 0.7525 | |
| 463 | H | A | 1.0206 | |
| 464 | L | A | 2.2557 | |
| 465 | F | A | 2.6194 | |
| 466 | A | A | 1.4231 | |
| 467 | Y | A | 2.5231 | |
| 468 | L | A | 2.3999 | |
| 469 | N | A | 1.1991 | |
| 470 | C | A | 1.7970 | |
| 471 | A | A | 1.6364 | |
| 472 | L | A | 1.9077 | |
| 473 | C | A | 1.0484 | |
| 474 | P | A | -0.0687 | |
| 475 | R | A | -0.9600 | |
| 476 | C | A | 0.6894 | |
| 477 | C | A | 1.7599 | |
| 478 | V | A | 2.8615 | |
| 479 | W | A | 2.1972 |
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 | -0.7467 | 4.761 | View | CSV | PDB |
| 4.5 | -0.8141 | 4.7803 | View | CSV | PDB |
| 5.0 | -0.8984 | 4.8295 | View | CSV | PDB |
| 5.5 | -0.9815 | 4.9283 | View | CSV | PDB |
| 6.0 | -1.0446 | 5.0756 | View | CSV | PDB |
| 6.5 | -1.0745 | 5.2462 | View | CSV | PDB |
| 7.0 | -1.0695 | 5.4176 | View | CSV | PDB |
| 7.5 | -1.0397 | 5.5845 | View | CSV | PDB |
| 8.0 | -0.9967 | 5.7487 | View | CSV | PDB |
| 8.5 | -0.946 | 5.911 | View | CSV | PDB |
| 9.0 | -0.8892 | 6.0704 | View | CSV | PDB |