| Chain sequence(s) | MDTRRRSMRVLMFPWLAHGHISPFLQLAKSLAKRNFVTYICSSQINLDYIRKDLSPKDSISIKLVELHIAATPELPPPYHTTNGLPPHLMAPLKRAFDQARPAFFTLLTTLKPDLLLYDFLQPWAPEEAATHNIPAVLFFTTGAASTSLLSHHWFEAAFDYPFPAIYFRENESSILNRSMSAAGDTSDRDRVRHCVRLSSEVVLIKSYREIEGKYIDFLSDLTQKRFVPVGPLVQEEDQSEEKQENEKAIVEWLDWKDRRSTVFASFGSEYFLSENEIEEIAHGLEMSGVNFVWAIRFPAGERKEAGEKLPEGFVERVRERGMVVEGWAPQRRILSRPSVGGFMSHCGWSSVMEGVYSGVPIIAVPMHLDQPLNARVVVEVGFGEEVVRSRAGRLEREEVARVVRKVVVERSGEEVRRRAAEMSERMRERGEAEVDGVVEEVVRLCSRREILNLESENSMDKLDVMIEENRQGLMLSESA 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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:12:26)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/81c34e492f6b00/tmp/folded.pdb (00:12:26)
[INFO] Main: Simulation completed successfully. (00:20:59)
|
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 | -0.0761 | |
| 2 | D | A | -2.1201 | |
| 3 | T | A | -2.3524 | |
| 4 | R | A | -3.6813 | |
| 5 | R | A | -4.0754 | |
| 6 | R | A | -3.4602 | |
| 7 | S | A | -2.1504 | |
| 8 | M | A | -1.0566 | |
| 9 | R | A | -0.9104 | |
| 10 | V | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | H | A | -0.6403 | |
| 19 | G | A | -0.8177 | |
| 20 | H | A | -0.3623 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.3265 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | Q | A | -0.5990 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -1.2637 | |
| 30 | S | A | 0.0000 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -1.3228 | |
| 33 | K | A | -2.3034 | |
| 34 | R | A | -1.9243 | |
| 35 | N | A | -2.4350 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.3536 | |
| 38 | T | A | 0.0000 | |
| 39 | Y | A | -0.0793 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | Q | A | -1.5513 | |
| 45 | I | A | -0.4377 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | D | A | -2.5116 | |
| 49 | Y | A | -1.5362 | |
| 50 | I | A | 0.0000 | |
| 51 | R | A | -2.9493 | |
| 52 | K | A | -2.9359 | |
| 53 | D | A | -2.2810 | |
| 54 | L | A | 0.0000 | |
| 55 | S | A | -1.4947 | |
| 56 | P | A | -0.7964 | |
| 57 | K | A | -1.4382 | |
| 58 | D | A | -1.0773 | |
| 59 | S | A | -0.2437 | |
| 60 | I | A | 1.1960 | |
| 61 | S | A | -0.0678 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.3645 | |
| 64 | L | A | -0.7154 | |
| 65 | V | A | -0.4217 | |
| 66 | E | A | -1.0594 | |
| 67 | L | A | 0.0000 | |
| 68 | H | A | -1.5985 | |
| 69 | I | A | 0.0000 | |
| 70 | A | A | -0.4226 | |
| 71 | A | A | -0.4779 | |
| 72 | T | A | -0.7950 | |
| 73 | P | A | -1.1862 | |
| 74 | E | A | -1.9207 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.6621 | |
| 77 | P | A | -0.3993 | |
| 78 | P | A | -0.2194 | |
| 79 | Y | A | 0.0284 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.4914 | |
| 83 | N | A | -0.8753 | |
| 84 | G | A | -0.7612 | |
| 85 | L | A | -0.4563 | |
| 86 | P | A | -0.4524 | |
| 87 | P | A | -0.6827 | |
| 88 | H | A | -1.0150 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -0.2999 | |
| 91 | A | A | -0.9156 | |
| 92 | P | A | -1.1551 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | -1.3407 | |
| 95 | R | A | -2.6373 | |
| 96 | A | A | -1.6748 | |
| 97 | F | A | 0.0000 | |
| 98 | D | A | -1.9543 | |
| 99 | Q | A | -2.2810 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -1.1583 | |
| 102 | P | A | -0.6261 | |
| 103 | A | A | -0.4903 | |
| 104 | F | A | 0.0000 | |
| 105 | F | A | 0.5238 | |
| 106 | T | A | 0.1268 | |
| 107 | L | A | 0.0323 | |
| 108 | L | A | 0.0000 | |
| 109 | T | A | -0.3610 | |
| 110 | T | A | -0.3231 | |
| 111 | L | A | -0.6393 | |
| 112 | K | A | -1.9083 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.0131 | |
| 115 | L | A | 0.0000 | |
| 116 | L | A | 0.0000 | |
| 117 | L | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | -0.0943 | |
| 121 | L | A | 0.0000 | |
| 122 | Q | A | 0.0000 | |
| 123 | P | A | -0.5341 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -0.5245 | |
| 128 | E | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -0.7053 | |
| 131 | T | A | -0.6169 | |
| 132 | H | A | -1.2141 | |
| 133 | N | A | -1.8033 | |
| 134 | I | A | 0.0000 | |
| 135 | P | A | -0.7732 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | L | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | T | A | 0.0000 | |
| 142 | T | A | -0.1645 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | S | A | 0.0000 | |
| 147 | T | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | L | A | 0.0000 | |
| 150 | L | A | 0.0946 | |
| 151 | S | A | 0.0000 | |
| 152 | H | A | 0.0000 | |
| 153 | H | A | -0.7543 | |
| 154 | W | A | 0.0000 | |
| 155 | F | A | -0.6936 | |
| 156 | E | A | -1.4078 | |
| 157 | A | A | -0.4497 | |
| 158 | A | A | 0.1641 | |
| 159 | F | A | 0.7743 | |
| 160 | D | A | -0.8786 | |
| 161 | Y | A | -0.2642 | |
| 162 | P | A | -0.2513 | |
| 163 | F | A | -0.1278 | |
| 164 | P | A | -0.1374 | |
| 165 | A | A | 0.1936 | |
| 166 | I | A | 0.0000 | |
| 167 | Y | A | 0.6713 | |
| 168 | F | A | -0.0175 | |
| 169 | R | A | -1.3271 | |
| 170 | E | A | -2.4426 | |
| 171 | N | A | -2.2165 | |
| 172 | E | A | 0.0000 | |
| 173 | S | A | -1.2558 | |
| 174 | S | A | -1.3543 | |
| 175 | I | A | -0.5093 | |
| 176 | L | A | -0.5756 | |
| 177 | N | A | -1.9070 | |
| 178 | R | A | -2.1193 | |
| 179 | S | A | -0.9630 | |
| 180 | M | A | -0.7951 | |
| 181 | S | A | -1.0385 | |
| 182 | A | A | -1.1292 | |
| 183 | A | A | -0.8327 | |
| 184 | G | A | -1.6516 | |
| 185 | D | A | -2.2054 | |
| 186 | T | A | -1.4054 | |
| 187 | S | A | 0.0000 | |
| 188 | D | A | -1.2118 | |
| 189 | R | A | -0.9323 | |
| 190 | D | A | -1.2736 | |
| 191 | R | A | 0.0000 | |
| 192 | V | A | 0.0000 | |
| 193 | R | A | -1.3829 | |
| 194 | H | A | -1.3087 | |
| 195 | C | A | 0.0000 | |
| 196 | V | A | 0.0000 | |
| 197 | R | A | -2.2433 | |
| 198 | L | A | -0.9033 | |
| 199 | S | A | 0.0000 | |
| 200 | S | A | -1.3398 | |
| 201 | E | A | -2.7307 | |
| 202 | V | A | 0.0000 | |
| 203 | V | A | 0.0000 | |
| 204 | L | A | 0.0000 | |
| 205 | I | A | 0.0000 | |
| 206 | K | A | 0.0000 | |
| 207 | S | A | 0.0000 | |
| 208 | Y | A | 0.0000 | |
| 209 | R | A | -2.1851 | |
| 210 | E | A | -2.4765 | |
| 211 | I | A | 0.0000 | |
| 212 | E | A | 0.0000 | |
| 213 | G | A | 0.0000 | |
| 214 | K | A | -1.8745 | |
| 215 | Y | A | 0.0000 | |
| 216 | I | A | 0.0000 | |
| 217 | D | A | -2.3918 | |
| 218 | F | A | -1.3836 | |
| 219 | L | A | 0.0000 | |
| 220 | S | A | -2.4261 | |
| 221 | D | A | -2.6686 | |
| 222 | L | A | -1.0455 | |
| 223 | T | A | -1.6479 | |
| 224 | Q | A | -2.7415 | |
| 225 | K | A | -3.0078 | |
| 226 | R | A | -3.1933 | |
| 227 | F | A | 0.0000 | |
| 228 | V | A | 0.0000 | |
| 229 | P | A | 0.0000 | |
| 230 | V | A | 0.0000 | |
| 231 | G | A | 0.0000 | |
| 232 | P | A | 0.0000 | |
| 233 | L | A | 0.0000 | |
| 234 | V | A | -0.5907 | |
| 235 | Q | A | -1.8108 | |
| 236 | E | A | -2.9836 | |
| 237 | E | A | -2.8553 | |
| 238 | D | A | -3.9360 | |
| 239 | Q | A | -3.3398 | |
| 240 | S | A | -2.9856 | |
| 241 | E | A | -3.7475 | |
| 242 | E | A | -4.3149 | |
| 243 | K | A | -4.5133 | |
| 244 | Q | A | -4.0596 | |
| 245 | E | A | -4.0138 | |
| 246 | N | A | -2.9739 | |
| 247 | E | A | -2.8583 | |
| 248 | K | A | -3.4432 | |
| 249 | A | A | -2.2366 | |
| 250 | I | A | 0.0000 | |
| 251 | V | A | -1.3373 | |
| 252 | E | A | -1.6338 | |
| 253 | W | A | -0.7552 | |
| 254 | L | A | 0.0000 | |
| 255 | D | A | -2.2389 | |
| 256 | W | A | -0.5824 | |
| 257 | K | A | -1.9612 | |
| 258 | D | A | -3.1049 | |
| 259 | R | A | -3.3571 | |
| 260 | R | A | -1.9836 | |
| 261 | S | A | -1.3456 | |
| 262 | T | A | 0.0000 | |
| 263 | V | A | 0.0000 | |
| 264 | F | A | 0.0000 | |
| 265 | A | A | 0.0000 | |
| 266 | S | A | -0.0407 | |
| 267 | F | A | 0.0000 | |
| 268 | G | A | -0.4657 | |
| 269 | S | A | -0.7930 | |
| 270 | E | A | -1.3990 | |
| 271 | Y | A | -0.3177 | |
| 272 | F | A | 0.0552 | |
| 273 | L | A | -0.3227 | |
| 274 | S | A | -1.1988 | |
| 275 | E | A | -2.5833 | |
| 276 | N | A | -2.6181 | |
| 277 | E | A | 0.0000 | |
| 278 | I | A | 0.0000 | |
| 279 | E | A | -2.2215 | |
| 280 | E | A | -2.2251 | |
| 281 | I | A | 0.0000 | |
| 282 | A | A | 0.0000 | |
| 283 | H | A | -0.9735 | |
| 284 | G | A | 0.0000 | |
| 285 | L | A | 0.0000 | |
| 286 | E | A | -0.4938 | |
| 287 | M | A | -0.6869 | |
| 288 | S | A | 0.0000 | |
| 289 | G | A | -0.5736 | |
| 290 | V | A | 0.0000 | |
| 291 | N | A | -1.2671 | |
| 292 | F | A | 0.0000 | |
| 293 | V | A | 0.0000 | |
| 294 | W | A | 0.0000 | |
| 295 | A | A | 0.0000 | |
| 296 | I | A | 0.0000 | |
| 297 | R | A | -0.8224 | |
| 298 | F | A | -1.3125 | |
| 299 | P | A | -0.9575 | |
| 300 | A | A | -1.1015 | |
| 301 | G | A | -1.8048 | |
| 302 | E | A | -3.0703 | |
| 303 | R | A | -3.7479 | |
| 304 | K | A | -3.8302 | |
| 305 | E | A | -3.9139 | |
| 306 | A | A | -2.5665 | |
| 307 | G | A | -2.6950 | |
| 308 | E | A | -3.5730 | |
| 309 | K | A | -2.7341 | |
| 310 | L | A | 0.0000 | |
| 311 | P | A | 0.0000 | |
| 312 | E | A | -2.6938 | |
| 313 | G | A | -2.0149 | |
| 314 | F | A | 0.0000 | |
| 315 | V | A | -1.4568 | |
| 316 | E | A | -3.1800 | |
| 317 | R | A | -2.9558 | |
| 318 | V | A | 0.0000 | |
| 319 | R | A | -3.4210 | |
| 320 | E | A | -3.2090 | |
| 321 | R | A | -1.9727 | |
| 322 | G | A | -1.4362 | |
| 323 | M | A | -0.4443 | |
| 324 | V | A | -0.0503 | |
| 325 | V | A | 0.0000 | |
| 326 | E | A | -1.6109 | |
| 327 | G | A | -0.4185 | |
| 328 | W | A | 0.4479 | |
| 329 | A | A | 0.0000 | |
| 330 | P | A | 0.0000 | |
| 331 | Q | A | -0.3202 | |
| 332 | R | A | -1.3040 | |
| 333 | R | A | -1.1248 | |
| 334 | I | A | 0.0000 | |
| 335 | L | A | 0.0000 | |
| 336 | S | A | -0.6660 | |
| 337 | R | A | -1.4371 | |
| 338 | P | A | -1.9315 | |
| 339 | S | A | 0.0000 | |
| 340 | V | A | 0.0000 | |
| 341 | G | A | 0.0000 | |
| 342 | G | A | 0.0000 | |
| 343 | F | A | 0.0000 | |
| 344 | M | A | 0.0000 | |
| 345 | S | A | 0.0000 | |
| 346 | H | A | -0.2135 | |
| 347 | C | A | 0.0000 | |
| 348 | G | A | -0.1646 | |
| 349 | W | A | 0.0000 | |
| 350 | S | A | -0.2583 | |
| 351 | S | A | 0.0000 | |
| 352 | V | A | 0.0000 | |
| 353 | M | A | 0.0000 | |
| 354 | E | A | -0.2897 | |
| 355 | G | A | 0.0000 | |
| 356 | V | A | 0.0000 | |
| 357 | Y | A | -0.8671 | |
| 358 | S | A | -0.6080 | |
| 359 | G | A | 0.0000 | |
| 360 | V | A | 0.0000 | |
| 361 | P | A | 0.0000 | |
| 362 | I | A | 0.0000 | |
| 363 | I | A | 0.0000 | |
| 364 | A | A | 0.0000 | |
| 365 | V | A | 0.0000 | |
| 366 | P | A | 0.0000 | |
| 367 | M | A | 0.0000 | |
| 368 | H | A | 0.2553 | |
| 369 | L | A | 1.0310 | |
| 370 | D | A | 0.4000 | |
| 371 | Q | A | 0.0506 | |
| 372 | P | A | 0.0000 | |
| 373 | L | A | 0.0000 | |
| 374 | N | A | 0.0000 | |
| 375 | A | A | 0.0000 | |
| 376 | R | A | 0.0000 | |
| 377 | V | A | 0.0000 | |
| 378 | V | A | 0.0000 | |
| 379 | V | A | 0.8902 | |
| 380 | E | A | -0.0068 | |
| 381 | V | A | 0.0279 | |
| 382 | G | A | -0.2562 | |
| 383 | F | A | 0.0000 | |
| 384 | G | A | 0.0000 | |
| 385 | E | A | 0.1635 | |
| 386 | E | A | 0.0000 | |
| 387 | V | A | 0.0000 | |
| 388 | V | A | 0.0114 | |
| 389 | R | A | -1.3808 | |
| 390 | S | A | -1.8821 | |
| 391 | R | A | -2.6500 | |
| 392 | A | A | -1.8455 | |
| 393 | G | A | -2.1185 | |
| 394 | R | A | -2.8193 | |
| 395 | L | A | 0.0000 | |
| 396 | E | A | -2.7499 | |
| 397 | R | A | -2.5539 | |
| 398 | E | A | -2.8154 | |
| 399 | E | A | -2.0771 | |
| 400 | V | A | 0.0000 | |
| 401 | A | A | 0.0000 | |
| 402 | R | A | -2.4857 | |
| 403 | V | A | 0.0000 | |
| 404 | V | A | 0.0000 | |
| 405 | R | A | -2.0877 | |
| 406 | K | A | -2.1532 | |
| 407 | V | A | 0.0000 | |
| 408 | V | A | 0.0000 | |
| 409 | V | A | -0.4175 | |
| 410 | E | A | -2.5795 | |
| 411 | R | A | -3.2139 | |
| 412 | S | A | -2.2888 | |
| 413 | G | A | 0.0000 | |
| 414 | E | A | -3.5557 | |
| 415 | E | A | -2.8451 | |
| 416 | V | A | -1.6459 | |
| 417 | R | A | -2.3434 | |
| 418 | R | A | -3.2513 | |
| 419 | R | A | -2.7846 | |
| 420 | A | A | 0.0000 | |
| 421 | A | A | -2.1972 | |
| 422 | E | A | -3.0682 | |
| 423 | M | A | -2.7303 | |
| 424 | S | A | 0.0000 | |
| 425 | E | A | -4.3810 | |
| 426 | R | A | -4.5077 | |
| 427 | M | A | 0.0000 | |
| 428 | R | A | -4.4015 | |
| 429 | E | A | -4.5506 | |
| 430 | R | A | -3.8555 | |
| 431 | G | A | -3.0587 | |
| 432 | E | A | -2.0225 | |
| 433 | A | A | -1.5690 | |
| 434 | E | A | -1.2932 | |
| 435 | V | A | 0.0000 | |
| 436 | D | A | -2.1035 | |
| 437 | G | A | -1.6176 | |
| 438 | V | A | 0.0000 | |
| 439 | V | A | -1.4158 | |
| 440 | E | A | -2.4054 | |
| 441 | E | A | -1.7643 | |
| 442 | V | A | 0.0000 | |
| 443 | V | A | -1.0349 | |
| 444 | R | A | -2.0120 | |
| 445 | L | A | -1.8114 | |
| 446 | C | A | -1.1842 | |
| 447 | S | A | -1.6018 | |
| 448 | R | A | -2.2119 | |
| 449 | R | A | -1.8619 | |
| 450 | E | A | -1.8507 | |
| 451 | I | A | -0.4603 | |
| 452 | L | A | -0.5308 | |
| 453 | N | A | -1.5015 | |
| 454 | L | A | -0.7839 | |
| 455 | E | A | -2.2216 | |
| 456 | S | A | -2.0786 | |
| 457 | E | A | -2.8880 | |
| 458 | N | A | -3.3786 | |
| 459 | S | A | -2.3651 | |
| 460 | M | A | -1.7096 | |
| 461 | D | A | -3.2471 | |
| 462 | K | A | -2.6042 | |
| 463 | L | A | -1.1484 | |
| 464 | D | A | -2.2091 | |
| 465 | V | A | -1.3626 | |
| 466 | M | A | -1.1831 | |
| 467 | I | A | -1.5247 | |
| 468 | E | A | -3.1468 | |
| 469 | E | A | -3.3386 | |
| 470 | N | A | -2.9470 | |
| 471 | R | A | -2.7039 | |
| 472 | Q | A | -2.1149 | |
| 473 | G | A | -1.2543 | |
| 474 | L | A | 0.2814 | |
| 475 | M | A | 0.7323 | |
| 476 | L | A | 1.1845 | |
| 477 | S | A | 0.2191 | |
| 478 | E | A | -0.9086 | |
| 479 | S | A | -0.2178 | |
| 480 | A | A | -0.1949 |
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 | -0.8486 | 4.458 | View | CSV | PDB |
| 4.5 | -0.9413 | 4.2361 | View | CSV | PDB |
| 5.0 | -1.0602 | 3.9797 | View | CSV | PDB |
| 5.5 | -1.1863 | 3.7107 | View | CSV | PDB |
| 6.0 | -1.3007 | 3.4434 | View | CSV | PDB |
| 6.5 | -1.3873 | 3.3642 | View | CSV | PDB |
| 7.0 | -1.4397 | 3.3851 | View | CSV | PDB |
| 7.5 | -1.4656 | 3.3959 | View | CSV | PDB |
| 8.0 | -1.4762 | 3.4001 | View | CSV | PDB |
| 8.5 | -1.4769 | 3.4014 | View | CSV | PDB |
| 9.0 | -1.4682 | 3.4011 | View | CSV | PDB |