| Chain sequence(s) |
A: MAEKFESLMNIHGFDLGSRYMDLKPLGCGGNGLVFSAVDNDCDKRVAIKKIVLTDPQSVKHALREIKIIRRLDHDNIVKVFEILGPSGSQLTDDVGSLILLMDETHSHIYNWERYHDCQFSEHDWPVHNNFDIDEVQLDPRALSDVTDEEEVQVDPRKYLDGDREKYLEDPAFDTNYSTEPCWQYSDHHENKYCDLECSHTCNYKTRSSSYLDNLVWRESEVNHYYEPKLIIDLSNWKEQSKEKSDKKGKSKCERNGLVKAQIALEEASQQLAGKEREKNQGFDFDSFIAGTIQLSSQHEPTDVVDKLNDLNSSVSQLELKSLISKSVSQEKQEKGMANLAQLEALYQSSWDSQFVSGGEDCFFINQFCEVRKDEQVEKENTYTSYLDKFFSRKEDTEMLETEPVEDGKLGERGHEEGFLNNSGEFLFNKQLESIGIPQFHSPVGSPLKSIQATLTPSAMKSSPQIPHQTYSSILKHL
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 partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:46)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/ed39f8b7f2eae82/tmp/folded.pdb (00:06:46)
[INFO] Main: Simulation completed successfully. (00:08:59)
|
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 | -0.1651 | |
| 2 | A | A | -1.1542 | |
| 3 | E | A | -2.7626 | |
| 4 | K | A | -2.6450 | |
| 5 | F | A | -1.6809 | |
| 6 | E | A | -2.5887 | |
| 7 | S | A | -1.6946 | |
| 8 | L | A | -0.5397 | |
| 9 | M | A | -1.1892 | |
| 10 | N | A | -1.3659 | |
| 11 | I | A | 1.0073 | |
| 12 | H | A | -0.2021 | |
| 13 | G | A | -0.9493 | |
| 14 | F | A | 0.0000 | |
| 15 | D | A | -2.4976 | |
| 16 | L | A | 0.0000 | |
| 17 | G | A | -1.2454 | |
| 18 | S | A | -0.9352 | |
| 19 | R | A | -1.3685 | |
| 20 | Y | A | 0.0000 | |
| 21 | M | A | -0.8980 | |
| 22 | D | A | -1.7361 | |
| 23 | L | A | -1.3261 | |
| 24 | K | A | -1.7916 | |
| 25 | P | A | -0.5358 | |
| 26 | L | A | -0.0974 | |
| 27 | G | A | -0.0354 | |
| 28 | C | A | 0.5358 | |
| 29 | G | A | -0.4470 | |
| 30 | G | A | -0.9723 | |
| 31 | N | A | -1.2353 | |
| 32 | G | A | -0.4153 | |
| 33 | L | A | 0.1259 | |
| 34 | V | A | 0.0000 | |
| 35 | F | A | 0.0000 | |
| 36 | S | A | 0.0000 | |
| 37 | A | A | 0.0000 | |
| 38 | V | A | -1.7867 | |
| 39 | D | A | 0.0000 | |
| 40 | N | A | -2.9234 | |
| 41 | D | A | -3.3454 | |
| 42 | C | A | 0.0000 | |
| 43 | D | A | -3.0162 | |
| 44 | K | A | -2.2616 | |
| 45 | R | A | -1.7914 | |
| 46 | V | A | 0.0000 | |
| 47 | A | A | 0.0000 | |
| 48 | I | A | 0.0000 | |
| 49 | K | A | -0.2605 | |
| 50 | K | A | -0.2009 | |
| 51 | I | A | 0.0000 | |
| 52 | V | A | 1.0018 | |
| 53 | L | A | -0.0357 | |
| 54 | T | A | -0.1910 | |
| 55 | D | A | -1.2136 | |
| 56 | P | A | -1.5704 | |
| 57 | Q | A | -2.2104 | |
| 58 | S | A | -1.6209 | |
| 59 | V | A | -1.4144 | |
| 60 | K | A | -3.1495 | |
| 61 | H | A | -3.2407 | |
| 62 | A | A | 0.0000 | |
| 63 | L | A | -2.0762 | |
| 64 | R | A | -3.3445 | |
| 65 | E | A | -3.1467 | |
| 66 | I | A | 0.0000 | |
| 67 | K | A | -2.5702 | |
| 68 | I | A | -1.2732 | |
| 69 | I | A | -1.6794 | |
| 70 | R | A | -2.3536 | |
| 71 | R | A | -2.5284 | |
| 72 | L | A | -1.8574 | |
| 73 | D | A | -3.1375 | |
| 74 | H | A | -3.0711 | |
| 75 | D | A | -3.1579 | |
| 76 | N | A | -2.2304 | |
| 77 | I | A | -1.2624 | |
| 78 | V | A | -0.9162 | |
| 79 | K | A | -1.8553 | |
| 80 | V | A | -0.5831 | |
| 81 | F | A | -0.5090 | |
| 82 | E | A | -0.4643 | |
| 83 | I | A | -0.0849 | |
| 84 | L | A | -0.2452 | |
| 85 | G | A | 0.0000 | |
| 86 | P | A | -0.8985 | |
| 87 | S | A | -1.3614 | |
| 88 | G | A | -1.0736 | |
| 89 | S | A | -1.0240 | |
| 90 | Q | A | -1.1761 | |
| 91 | L | A | -0.9376 | |
| 92 | T | A | -1.6377 | |
| 93 | D | A | -2.5019 | |
| 94 | D | A | -2.6228 | |
| 95 | V | A | -1.0062 | |
| 96 | G | A | -0.5856 | |
| 97 | S | A | 0.0000 | |
| 98 | L | A | 0.0000 | |
| 99 | I | A | 0.0000 | |
| 100 | L | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | M | A | 0.0000 | |
| 103 | D | A | -0.8076 | |
| 104 | E | A | -0.9902 | |
| 105 | T | A | -0.6866 | |
| 106 | H | A | -0.7385 | |
| 107 | S | A | -0.3536 | |
| 108 | H | A | -0.8208 | |
| 109 | I | A | 0.1715 | |
| 110 | Y | A | 0.0402 | |
| 111 | N | A | -1.4927 | |
| 112 | W | A | -1.5845 | |
| 113 | E | A | -2.9990 | |
| 114 | R | A | -2.8667 | |
| 115 | Y | A | -1.3340 | |
| 116 | H | A | -2.0574 | |
| 117 | D | A | -2.2748 | |
| 118 | C | A | -0.9613 | |
| 119 | Q | A | -0.9048 | |
| 120 | F | A | 0.0946 | |
| 121 | S | A | -1.3621 | |
| 122 | E | A | -2.2364 | |
| 123 | H | A | -2.2582 | |
| 124 | D | A | -2.0299 | |
| 125 | W | A | -0.0039 | |
| 126 | P | A | 0.1813 | |
| 127 | V | A | 0.7750 | |
| 128 | H | A | -0.7110 | |
| 129 | N | A | -1.6879 | |
| 130 | N | A | -1.1598 | |
| 131 | F | A | 0.2277 | |
| 132 | D | A | -1.0286 | |
| 133 | I | A | 0.3435 | |
| 134 | D | A | -1.6274 | |
| 135 | E | A | -1.7511 | |
| 136 | V | A | 0.4054 | |
| 137 | Q | A | -0.6058 | |
| 138 | L | A | 0.3876 | |
| 139 | D | A | -0.8885 | |
| 140 | P | A | -1.0832 | |
| 141 | R | A | -1.6598 | |
| 142 | A | A | -0.5107 | |
| 143 | L | A | 0.5045 | |
| 144 | S | A | -0.2764 | |
| 145 | D | A | -0.8679 | |
| 146 | V | A | 0.3803 | |
| 147 | T | A | -1.0610 | |
| 148 | D | A | -3.1432 | |
| 149 | E | A | -3.6809 | |
| 150 | E | A | -3.6727 | |
| 151 | E | A | -2.6030 | |
| 152 | V | A | 0.0169 | |
| 153 | Q | A | -0.3969 | |
| 154 | V | A | 0.5784 | |
| 155 | D | A | -0.7806 | |
| 156 | P | A | -1.0910 | |
| 157 | R | A | -2.1738 | |
| 158 | K | A | -1.8122 | |
| 159 | Y | A | -0.0278 | |
| 160 | L | A | 0.0089 | |
| 161 | D | A | -2.0819 | |
| 162 | G | A | -2.2444 | |
| 163 | D | A | -3.9962 | |
| 164 | R | A | -4.1916 | |
| 165 | E | A | -3.6148 | |
| 166 | K | A | -2.5904 | |
| 167 | Y | A | -0.2062 | |
| 168 | L | A | 0.1510 | |
| 169 | E | A | -1.8763 | |
| 170 | D | A | -1.9877 | |
| 171 | P | A | -1.1244 | |
| 172 | A | A | -0.2121 | |
| 173 | F | A | 0.6427 | |
| 174 | D | A | -1.0819 | |
| 175 | T | A | -0.7915 | |
| 176 | N | A | -0.9778 | |
| 177 | Y | A | 0.1065 | |
| 178 | S | A | -0.4551 | |
| 179 | T | A | -0.8622 | |
| 180 | E | A | -1.5303 | |
| 181 | P | A | -0.6482 | |
| 182 | C | A | 0.5418 | |
| 183 | W | A | 0.9923 | |
| 184 | Q | A | -0.0759 | |
| 185 | Y | A | 0.3574 | |
| 186 | S | A | -1.0180 | |
| 187 | D | A | -2.7183 | |
| 188 | H | A | -2.9767 | |
| 189 | H | A | -3.5988 | |
| 190 | E | A | -3.7231 | |
| 191 | N | A | -3.0367 | |
| 192 | K | A | -2.5372 | |
| 193 | Y | A | -0.0464 | |
| 194 | C | A | -0.2634 | |
| 195 | D | A | -1.1742 | |
| 196 | L | A | 0.3628 | |
| 197 | E | A | -1.2418 | |
| 198 | C | A | -0.6822 | |
| 199 | S | A | -0.6489 | |
| 200 | H | A | -1.8065 | |
| 201 | T | A | -0.9031 | |
| 202 | C | A | -1.5955 | |
| 203 | N | A | -2.1953 | |
| 204 | Y | A | 0.0000 | |
| 205 | K | A | -2.7344 | |
| 206 | T | A | -2.1377 | |
| 207 | R | A | -2.7455 | |
| 208 | S | A | -1.5795 | |
| 209 | S | A | -1.3629 | |
| 210 | S | A | -1.1948 | |
| 211 | Y | A | -0.5344 | |
| 212 | L | A | 0.0000 | |
| 213 | D | A | -1.8328 | |
| 214 | N | A | -1.1062 | |
| 215 | L | A | 0.1043 | |
| 216 | V | A | 1.1607 | |
| 217 | W | A | 0.3626 | |
| 218 | R | A | -1.9040 | |
| 219 | E | A | -2.3892 | |
| 220 | S | A | -2.1219 | |
| 221 | E | A | -2.2578 | |
| 222 | V | A | -0.2634 | |
| 223 | N | A | -0.8691 | |
| 224 | H | A | -0.5670 | |
| 225 | Y | A | 0.8820 | |
| 226 | Y | A | 0.3786 | |
| 227 | E | A | -1.3700 | |
| 228 | P | A | -0.7091 | |
| 229 | K | A | -0.6685 | |
| 230 | L | A | 1.6159 | |
| 231 | I | A | 2.7920 | |
| 232 | I | A | 2.4988 | |
| 233 | D | A | 0.4967 | |
| 234 | L | A | 1.2336 | |
| 235 | S | A | -0.2283 | |
| 236 | N | A | -1.0535 | |
| 237 | W | A | -0.3047 | |
| 238 | K | A | -2.3319 | |
| 239 | E | A | -3.2089 | |
| 240 | Q | A | -3.5219 | |
| 241 | S | A | -3.1696 | |
| 242 | K | A | -4.1050 | |
| 243 | E | A | -4.4049 | |
| 244 | K | A | -4.4402 | |
| 245 | S | A | -3.3329 | |
| 246 | D | A | -4.0341 | |
| 247 | K | A | -3.9572 | |
| 248 | K | A | -3.6517 | |
| 249 | G | A | -2.6540 | |
| 250 | K | A | -3.0276 | |
| 251 | S | A | -2.6969 | |
| 252 | K | A | -3.2145 | |
| 253 | C | A | -2.0403 | |
| 254 | E | A | -3.0263 | |
| 255 | R | A | -3.2647 | |
| 256 | N | A | -2.5409 | |
| 257 | G | A | -1.6152 | |
| 258 | L | A | 0.2974 | |
| 259 | V | A | 0.7462 | |
| 260 | K | A | -0.6647 | |
| 261 | A | A | -0.0341 | |
| 262 | Q | A | 0.0956 | |
| 263 | I | A | 0.8718 | |
| 264 | A | A | 0.0137 | |
| 265 | L | A | -0.0045 | |
| 266 | E | A | -2.0950 | |
| 267 | E | A | -2.4003 | |
| 268 | A | A | -1.2339 | |
| 269 | S | A | -1.4017 | |
| 270 | Q | A | -2.6651 | |
| 271 | Q | A | -2.4727 | |
| 272 | L | A | -1.3669 | |
| 273 | A | A | -2.2819 | |
| 274 | G | A | -2.9969 | |
| 275 | K | A | -4.0591 | |
| 276 | E | A | -4.8771 | |
| 277 | R | A | -5.2453 | |
| 278 | E | A | -5.3096 | |
| 279 | K | A | -5.0417 | |
| 280 | N | A | -4.6445 | |
| 281 | Q | A | -3.8567 | |
| 282 | G | A | -2.1193 | |
| 283 | F | A | 0.6794 | |
| 284 | D | A | -0.5701 | |
| 285 | F | A | 1.2936 | |
| 286 | D | A | -0.6163 | |
| 287 | S | A | 0.2485 | |
| 288 | F | A | 1.6360 | |
| 289 | I | A | 1.3429 | |
| 290 | A | A | 0.9611 | |
| 291 | G | A | 0.9149 | |
| 292 | T | A | 1.2644 | |
| 293 | I | A | 1.9250 | |
| 294 | Q | A | 0.2811 | |
| 295 | L | A | 0.9633 | |
| 296 | S | A | 0.1723 | |
| 297 | S | A | -0.7829 | |
| 298 | Q | A | -1.8999 | |
| 299 | H | A | -2.4034 | |
| 300 | E | A | -2.8217 | |
| 301 | P | A | -1.6207 | |
| 302 | T | A | -1.0864 | |
| 303 | D | A | -1.3542 | |
| 304 | V | A | 0.7233 | |
| 305 | V | A | 0.6501 | |
| 306 | D | A | -1.8358 | |
| 307 | K | A | -1.6600 | |
| 308 | L | A | -0.3069 | |
| 309 | N | A | -1.9957 | |
| 310 | D | A | -2.2644 | |
| 311 | L | A | -0.2733 | |
| 312 | N | A | -1.1579 | |
| 313 | S | A | -0.8694 | |
| 314 | S | A | -0.1171 | |
| 315 | V | A | 1.2146 | |
| 316 | S | A | -0.2166 | |
| 317 | Q | A | -0.4778 | |
| 318 | L | A | 0.7120 | |
| 319 | E | A | -0.3969 | |
| 320 | L | A | 0.7480 | |
| 321 | K | A | -0.5611 | |
| 322 | S | A | -0.1451 | |
| 323 | L | A | 1.2806 | |
| 324 | I | A | 1.6495 | |
| 325 | S | A | 0.1859 | |
| 326 | K | A | -1.2940 | |
| 327 | S | A | -0.6786 | |
| 328 | V | A | -0.4886 | |
| 329 | S | A | -2.2190 | |
| 330 | Q | A | -3.8391 | |
| 331 | E | A | -4.5553 | |
| 332 | K | A | -4.3818 | |
| 333 | Q | A | -4.0838 | |
| 334 | E | A | -4.4371 | |
| 335 | K | A | -4.1192 | |
| 336 | G | A | -2.5862 | |
| 337 | M | A | -0.8903 | |
| 338 | A | A | -1.1379 | |
| 339 | N | A | -1.4498 | |
| 340 | L | A | 0.2205 | |
| 341 | A | A | -0.1417 | |
| 342 | Q | A | -0.5937 | |
| 343 | L | A | 0.2643 | |
| 344 | E | A | -1.0194 | |
| 345 | A | A | -0.2063 | |
| 346 | L | A | 0.9847 | |
| 347 | Y | A | 0.6397 | |
| 348 | Q | A | -0.7647 | |
| 349 | S | A | -0.6619 | |
| 350 | S | A | -0.1939 | |
| 351 | W | A | 0.1327 | |
| 352 | D | A | -1.1599 | |
| 353 | S | A | -0.5897 | |
| 354 | Q | A | -0.2173 | |
| 355 | F | A | 1.7874 | |
| 356 | V | A | 1.7978 | |
| 357 | S | A | 0.5727 | |
| 358 | G | A | -0.8424 | |
| 359 | G | A | -1.6976 | |
| 360 | E | A | -2.6223 | |
| 361 | D | A | -1.6564 | |
| 362 | C | A | 1.0378 | |
| 363 | F | A | 2.7554 | |
| 364 | F | A | 3.3846 | |
| 365 | I | A | 3.0346 | |
| 366 | N | A | 0.4168 | |
| 367 | Q | A | -0.1011 | |
| 368 | F | A | 1.7022 | |
| 369 | C | A | 0.5623 | |
| 370 | E | A | -1.0986 | |
| 371 | V | A | -0.2166 | |
| 372 | R | A | -2.8400 | |
| 373 | K | A | -3.8552 | |
| 374 | D | A | -3.9152 | |
| 375 | E | A | -3.7037 | |
| 376 | Q | A | -2.5391 | |
| 377 | V | A | -1.0579 | |
| 378 | E | A | -2.9507 | |
| 379 | K | A | -3.5436 | |
| 380 | E | A | -3.4132 | |
| 381 | N | A | -2.5345 | |
| 382 | T | A | -0.8605 | |
| 383 | Y | A | 0.6033 | |
| 384 | T | A | 0.0790 | |
| 385 | S | A | 0.5296 | |
| 386 | Y | A | 1.4785 | |
| 387 | L | A | 1.2703 | |
| 388 | D | A | -0.5068 | |
| 389 | K | A | -0.7111 | |
| 390 | F | A | 1.5475 | |
| 391 | F | A | 0.8749 | |
| 392 | S | A | -1.4944 | |
| 393 | R | A | -3.2077 | |
| 394 | K | A | -3.9408 | |
| 395 | E | A | -4.3237 | |
| 396 | D | A | -3.8630 | |
| 397 | T | A | -2.1242 | |
| 398 | E | A | -1.9112 | |
| 399 | M | A | 0.1128 | |
| 400 | L | A | 0.4133 | |
| 401 | E | A | -1.5894 | |
| 402 | T | A | -1.1210 | |
| 403 | E | A | -2.0433 | |
| 404 | P | A | -1.1757 | |
| 405 | V | A | -0.1446 | |
| 406 | E | A | -2.1941 | |
| 407 | D | A | -2.9423 | |
| 408 | G | A | -2.0390 | |
| 409 | K | A | -1.6618 | |
| 410 | L | A | -0.0101 | |
| 411 | G | A | -1.2955 | |
| 412 | E | A | -2.7532 | |
| 413 | R | A | -3.3088 | |
| 414 | G | A | -2.6996 | |
| 415 | H | A | -2.9561 | |
| 416 | E | A | -3.4494 | |
| 417 | E | A | -2.7257 | |
| 418 | G | A | -0.4594 | |
| 419 | F | A | 1.8109 | |
| 420 | L | A | 1.4861 | |
| 421 | N | A | -0.7887 | |
| 422 | N | A | -1.8016 | |
| 423 | S | A | -1.7313 | |
| 424 | G | A | -1.3733 | |
| 425 | E | A | -0.8557 | |
| 426 | F | A | 2.0503 | |
| 427 | L | A | 2.6158 | |
| 428 | F | A | 2.0224 | |
| 429 | N | A | -0.6384 | |
| 430 | K | A | -2.2121 | |
| 431 | Q | A | -1.8546 | |
| 432 | L | A | -0.2933 | |
| 433 | E | A | -1.3108 | |
| 434 | S | A | 0.2302 | |
| 435 | I | A | 1.8829 | |
| 436 | G | A | 1.0882 | |
| 437 | I | A | 1.9641 | |
| 438 | P | A | 0.4702 | |
| 439 | Q | A | -0.1647 | |
| 440 | F | A | 0.9885 | |
| 441 | H | A | -0.4930 | |
| 442 | S | A | -0.1565 | |
| 443 | P | A | 0.1931 | |
| 444 | V | A | 1.3219 | |
| 445 | G | A | 0.1772 | |
| 446 | S | A | 0.1120 | |
| 447 | P | A | -0.0907 | |
| 448 | L | A | 0.7059 | |
| 449 | K | A | -0.7255 | |
| 450 | S | A | 0.0049 | |
| 451 | I | A | 1.0691 | |
| 452 | Q | A | -0.2637 | |
| 453 | A | A | 0.3594 | |
| 454 | T | A | 0.5843 | |
| 455 | L | A | 1.2603 | |
| 456 | T | A | 0.4979 | |
| 457 | P | A | 0.1376 | |
| 458 | S | A | -0.0753 | |
| 459 | A | A | -0.0713 | |
| 460 | M | A | 0.0912 | |
| 461 | K | A | -1.3811 | |
| 462 | S | A | -1.0771 | |
| 463 | S | A | -0.7761 | |
| 464 | P | A | -0.7106 | |
| 465 | Q | A | -0.6134 | |
| 466 | I | A | 0.8441 | |
| 467 | P | A | -0.4292 | |
| 468 | H | A | -1.2234 | |
| 469 | Q | A | -1.2217 | |
| 470 | T | A | -0.3933 | |
| 471 | Y | A | 0.9779 | |
| 472 | S | A | 0.7806 | |
| 473 | S | A | 1.1353 | |
| 474 | I | A | 2.2137 | |
| 475 | L | A | 1.6339 | |
| 476 | K | A | -0.5548 | |
| 477 | H | A | -0.3287 | |
| 478 | L | A | 0.9030 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.4002 | 8.0476 | View | CSV | PDB |
| 4.5 | -0.5428 | 8.0126 | View | CSV | PDB |
| 5.0 | -0.7227 | 7.9639 | View | CSV | PDB |
| 5.5 | -0.9052 | 7.9081 | View | CSV | PDB |
| 6.0 | -1.0553 | 7.8495 | View | CSV | PDB |
| 6.5 | -1.1513 | 7.7899 | View | CSV | PDB |
| 7.0 | -1.1943 | 7.7302 | View | CSV | PDB |
| 7.5 | -1.202 | 7.6706 | View | CSV | PDB |
| 8.0 | -1.1906 | 7.6118 | View | CSV | PDB |
| 8.5 | -1.1646 | 7.5555 | View | CSV | PDB |
| 9.0 | -1.1202 | 7.5056 | View | CSV | PDB |