| Chain sequence(s) |
A: MTSSLSLHSSFVPSFADLSDRGLISKNSPTSVSISKVPTWEKKQISNRNSFKLNCVMEKSVDGQTHSTVNNTTDSLNTMNIKEEASVSTLLVNLDNKFDPFDAMSTPLYQTATFKQPSAIENGPYDYTRSGNPTRDALESLLAKLDKADRAFCFTSGMAALSAVTHLIKNGEEIVAGDDVYGGSDRLLSQVVPRSGVVVKRVNTTKLDEVAAAIGPQTKLVWLESPTNPRQQISDIRKISEMAHAQGALVLVDNSIMSPVLSRPLELGADIVMHSATKFIAGHSDVMAGVLAVKGEKLAKEVYFLQNSEGSGLAPFDCWLCLRGIKTMALRIEKQQENARKIAMYLSSHPRVKKVYYAGLPDHPGHHLHFSQAKGAGSVFSFITGSVALSKHLVETTKYFSIAVSFGSVKSLISMPCFMSHASIPAEVREARGLTEDLVRISAGIEDVDDLISDLDIAFKTFPL
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] (00:00:00)
[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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:02)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/9f3959bace49573/tmp/folded.pdb (00:07:02)
[INFO] Main: Simulation completed successfully. (00:09:04)
|
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 | 0.9724 | |
| 2 | T | A | 0.2855 | |
| 3 | S | A | 0.2528 | |
| 4 | S | A | 0.3642 | |
| 5 | L | A | 1.6615 | |
| 6 | S | A | 1.0096 | |
| 7 | L | A | 1.2554 | |
| 8 | H | A | -0.4223 | |
| 9 | S | A | 0.2242 | |
| 10 | S | A | 0.9980 | |
| 11 | F | A | 2.5742 | |
| 12 | V | A | 2.6975 | |
| 13 | P | A | 1.5267 | |
| 14 | S | A | 1.1114 | |
| 15 | F | A | 1.7923 | |
| 16 | A | A | 0.3758 | |
| 17 | D | A | -0.8508 | |
| 18 | L | A | 0.1480 | |
| 19 | S | A | -1.2741 | |
| 20 | D | A | -2.7095 | |
| 21 | R | A | -2.5353 | |
| 22 | G | A | -0.6022 | |
| 23 | L | A | 1.8537 | |
| 24 | I | A | 2.1572 | |
| 25 | S | A | 0.0178 | |
| 26 | K | A | -2.0275 | |
| 27 | N | A | -2.3298 | |
| 28 | S | A | -1.3475 | |
| 29 | P | A | -0.7035 | |
| 30 | T | A | 0.0151 | |
| 31 | S | A | 0.7324 | |
| 32 | V | A | 2.0122 | |
| 33 | S | A | 1.3231 | |
| 34 | I | A | 1.8610 | |
| 35 | S | A | 0.4430 | |
| 36 | K | A | -0.6231 | |
| 37 | V | A | 0.7626 | |
| 38 | P | A | 0.3984 | |
| 39 | T | A | 0.0739 | |
| 40 | W | A | -0.3719 | |
| 41 | E | A | -2.4375 | |
| 42 | K | A | -3.2779 | |
| 43 | K | A | -2.9406 | |
| 44 | Q | A | -1.6537 | |
| 45 | I | A | 0.1208 | |
| 46 | S | A | -1.0049 | |
| 47 | N | A | -2.2844 | |
| 48 | R | A | -2.7937 | |
| 49 | N | A | -2.5762 | |
| 50 | S | A | -1.3258 | |
| 51 | F | A | -0.2651 | |
| 52 | K | A | -1.1743 | |
| 53 | L | A | -0.3478 | |
| 54 | N | A | -0.4850 | |
| 55 | C | A | 0.6791 | |
| 56 | V | A | 1.3463 | |
| 57 | M | A | 0.3463 | |
| 58 | E | A | -1.4426 | |
| 59 | K | A | -1.8892 | |
| 60 | S | A | -1.0527 | |
| 61 | V | A | -0.1373 | |
| 62 | D | A | -1.6534 | |
| 63 | G | A | -1.5663 | |
| 64 | Q | A | -1.8337 | |
| 65 | T | A | -1.3570 | |
| 66 | H | A | -1.4019 | |
| 67 | S | A | -0.3924 | |
| 68 | T | A | 0.0135 | |
| 69 | V | A | 0.7683 | |
| 70 | N | A | -1.0902 | |
| 71 | N | A | -1.7375 | |
| 72 | T | A | -1.4292 | |
| 73 | T | A | -1.2437 | |
| 74 | D | A | -1.7204 | |
| 75 | S | A | -0.6978 | |
| 76 | L | A | 0.3197 | |
| 77 | N | A | -0.6596 | |
| 78 | T | A | 0.0995 | |
| 79 | M | A | 0.5398 | |
| 80 | N | A | -0.7594 | |
| 81 | I | A | 0.1144 | |
| 82 | K | A | -2.4096 | |
| 83 | E | A | -3.2069 | |
| 84 | E | A | -2.9109 | |
| 85 | A | A | -1.5723 | |
| 86 | S | A | -0.9176 | |
| 87 | V | A | -0.2322 | |
| 88 | S | A | 0.2267 | |
| 89 | T | A | -0.0845 | |
| 90 | L | A | -0.4587 | |
| 91 | L | A | 0.0000 | |
| 92 | V | A | 0.5308 | |
| 93 | N | A | -0.7234 | |
| 94 | L | A | -0.9570 | |
| 95 | D | A | -2.3429 | |
| 96 | N | A | -1.7608 | |
| 97 | K | A | -2.0658 | |
| 98 | F | A | -0.4835 | |
| 99 | D | A | 0.0000 | |
| 100 | P | A | 0.0106 | |
| 101 | F | A | 0.9753 | |
| 102 | D | A | -1.1474 | |
| 103 | A | A | -0.0591 | |
| 104 | M | A | 0.3812 | |
| 105 | S | A | -0.1238 | |
| 106 | T | A | 0.0000 | |
| 107 | P | A | 0.3753 | |
| 108 | L | A | 0.6940 | |
| 109 | Y | A | 0.3362 | |
| 110 | Q | A | -0.5731 | |
| 111 | T | A | -0.1978 | |
| 112 | A | A | -0.1058 | |
| 113 | T | A | -0.3046 | |
| 114 | F | A | -0.7441 | |
| 115 | K | A | -1.9523 | |
| 116 | Q | A | -1.8419 | |
| 117 | P | A | -1.3105 | |
| 118 | S | A | -0.7545 | |
| 119 | A | A | 0.1582 | |
| 120 | I | A | 0.7661 | |
| 121 | E | A | -1.6527 | |
| 122 | N | A | -2.3823 | |
| 123 | G | A | -1.9595 | |
| 124 | P | A | -0.4437 | |
| 125 | Y | A | -0.7348 | |
| 126 | D | A | -0.9428 | |
| 127 | Y | A | 0.2781 | |
| 128 | T | A | -0.3106 | |
| 129 | R | A | -1.2194 | |
| 130 | S | A | -0.3555 | |
| 131 | G | A | -0.2703 | |
| 132 | N | A | 0.0000 | |
| 133 | P | A | 0.0000 | |
| 134 | T | A | 0.0000 | |
| 135 | R | A | 0.0000 | |
| 136 | D | A | -0.2419 | |
| 137 | A | A | 0.0000 | |
| 138 | L | A | 0.0000 | |
| 139 | E | A | 0.0000 | |
| 140 | S | A | -1.0394 | |
| 141 | L | A | 0.0000 | |
| 142 | L | A | 0.0000 | |
| 143 | A | A | 0.0000 | |
| 144 | K | A | -2.5603 | |
| 145 | L | A | 0.0000 | |
| 146 | D | A | 0.0000 | |
| 147 | K | A | -3.3261 | |
| 148 | A | A | -2.9163 | |
| 149 | D | A | -3.3520 | |
| 150 | R | A | -2.2686 | |
| 151 | A | A | 0.0000 | |
| 152 | F | A | 0.0000 | |
| 153 | C | A | 0.0000 | |
| 154 | F | A | 0.0000 | |
| 155 | T | A | 0.1324 | |
| 156 | S | A | 0.3891 | |
| 157 | G | A | 0.0000 | |
| 158 | M | A | 0.3749 | |
| 159 | A | A | -0.0453 | |
| 160 | A | A | 0.0000 | |
| 161 | L | A | 0.0000 | |
| 162 | S | A | -0.0477 | |
| 163 | A | A | 0.0000 | |
| 164 | V | A | 0.0000 | |
| 165 | T | A | 0.0000 | |
| 166 | H | A | -1.5020 | |
| 167 | L | A | -0.8698 | |
| 168 | I | A | 0.0000 | |
| 169 | K | A | -2.6345 | |
| 170 | N | A | -2.6437 | |
| 171 | G | A | -1.5713 | |
| 172 | E | A | -1.5337 | |
| 173 | E | A | 0.0000 | |
| 174 | I | A | 0.0000 | |
| 175 | V | A | 0.0000 | |
| 176 | A | A | 0.0000 | |
| 177 | G | A | 0.0000 | |
| 178 | D | A | -0.6248 | |
| 179 | D | A | 0.0000 | |
| 180 | V | A | 0.0000 | |
| 181 | Y | A | 0.3938 | |
| 182 | G | A | 0.0000 | |
| 183 | G | A | 0.0000 | |
| 184 | S | A | 0.0000 | |
| 185 | D | A | 0.0000 | |
| 186 | R | A | -1.7480 | |
| 187 | L | A | 0.0000 | |
| 188 | L | A | 0.0000 | |
| 189 | S | A | -1.0784 | |
| 190 | Q | A | -1.4475 | |
| 191 | V | A | -0.0196 | |
| 192 | V | A | 0.0000 | |
| 193 | P | A | -0.7970 | |
| 194 | R | A | -1.8485 | |
| 195 | S | A | -1.6431 | |
| 196 | G | A | -1.5301 | |
| 197 | V | A | 0.0000 | |
| 198 | V | A | 0.3453 | |
| 199 | V | A | 0.5424 | |
| 200 | K | A | -0.2077 | |
| 201 | R | A | -0.8922 | |
| 202 | V | A | -1.2412 | |
| 203 | N | A | -1.6090 | |
| 204 | T | A | 0.0000 | |
| 205 | T | A | -1.2740 | |
| 206 | K | A | -2.2962 | |
| 207 | L | A | -1.9312 | |
| 208 | D | A | -2.7338 | |
| 209 | E | A | -2.6043 | |
| 210 | V | A | 0.0000 | |
| 211 | A | A | -1.0933 | |
| 212 | A | A | -0.7681 | |
| 213 | A | A | -0.5452 | |
| 214 | I | A | -0.4113 | |
| 215 | G | A | -0.6676 | |
| 216 | P | A | -1.1560 | |
| 217 | Q | A | -1.5219 | |
| 218 | T | A | 0.0000 | |
| 219 | K | A | -1.1626 | |
| 220 | L | A | 0.0000 | |
| 221 | V | A | 0.0000 | |
| 222 | W | A | 0.0000 | |
| 223 | L | A | 0.0000 | |
| 224 | E | A | 0.0000 | |
| 225 | S | A | 0.0000 | |
| 226 | P | A | 0.0000 | |
| 227 | T | A | 0.0000 | |
| 228 | N | A | 0.0000 | |
| 229 | P | A | 0.0000 | |
| 230 | R | A | -0.3058 | |
| 231 | Q | A | 0.0000 | |
| 232 | Q | A | -0.3358 | |
| 233 | I | A | 0.0000 | |
| 234 | S | A | 0.0000 | |
| 235 | D | A | -0.9972 | |
| 236 | I | A | 0.0000 | |
| 237 | R | A | -2.2917 | |
| 238 | K | A | -2.3140 | |
| 239 | I | A | 0.0000 | |
| 240 | S | A | 0.0000 | |
| 241 | E | A | -2.7178 | |
| 242 | M | A | -1.3994 | |
| 243 | A | A | 0.0000 | |
| 244 | H | A | -1.6732 | |
| 245 | A | A | -1.1177 | |
| 246 | Q | A | -1.4786 | |
| 247 | G | A | -1.3600 | |
| 248 | A | A | 0.0000 | |
| 249 | L | A | -0.1412 | |
| 250 | V | A | 0.0000 | |
| 251 | L | A | 0.0000 | |
| 252 | V | A | 0.0000 | |
| 253 | D | A | 0.0000 | |
| 254 | N | A | 0.0000 | |
| 255 | S | A | 0.0000 | |
| 256 | I | A | 0.0000 | |
| 257 | M | A | 0.0000 | |
| 258 | S | A | 0.0000 | |
| 259 | P | A | 0.0000 | |
| 260 | V | A | 0.0000 | |
| 261 | L | A | 0.0000 | |
| 262 | S | A | 0.0000 | |
| 263 | R | A | -1.5373 | |
| 264 | P | A | 0.0000 | |
| 265 | L | A | 0.0000 | |
| 266 | E | A | -2.4702 | |
| 267 | L | A | 0.0000 | |
| 268 | G | A | -1.7554 | |
| 269 | A | A | 0.0000 | |
| 270 | D | A | -0.8348 | |
| 271 | I | A | 0.0000 | |
| 272 | V | A | 0.0000 | |
| 273 | M | A | 0.0000 | |
| 274 | H | A | 0.0000 | |
| 275 | S | A | 0.1305 | |
| 276 | A | A | 0.0000 | |
| 277 | T | A | -0.2256 | |
| 278 | K | A | -0.3477 | |
| 279 | F | A | 0.0000 | |
| 280 | I | A | 0.0000 | |
| 281 | A | A | 0.0000 | |
| 282 | G | A | 0.0000 | |
| 283 | H | A | -1.4883 | |
| 284 | S | A | -1.3362 | |
| 285 | D | A | -1.8898 | |
| 286 | V | A | 0.0000 | |
| 287 | M | A | 0.5377 | |
| 288 | A | A | 0.0000 | |
| 289 | G | A | 0.0000 | |
| 290 | V | A | 0.0000 | |
| 291 | L | A | 0.0000 | |
| 292 | A | A | 0.0000 | |
| 293 | V | A | 0.0000 | |
| 294 | K | A | -2.7448 | |
| 295 | G | A | -2.6551 | |
| 296 | E | A | -3.5550 | |
| 297 | K | A | -3.1397 | |
| 298 | L | A | -2.1098 | |
| 299 | A | A | 0.0000 | |
| 300 | K | A | -1.4477 | |
| 301 | E | A | -1.4721 | |
| 302 | V | A | 0.0000 | |
| 303 | Y | A | 0.0366 | |
| 304 | F | A | 0.7314 | |
| 305 | L | A | -0.0300 | |
| 306 | Q | A | 0.0000 | |
| 307 | N | A | -0.5563 | |
| 308 | S | A | -0.5535 | |
| 309 | E | A | -1.0996 | |
| 310 | G | A | -1.1084 | |
| 311 | S | A | -0.7794 | |
| 312 | G | A | -0.6854 | |
| 313 | L | A | 0.0000 | |
| 314 | A | A | 0.0266 | |
| 315 | P | A | 0.0000 | |
| 316 | F | A | 1.3013 | |
| 317 | D | A | 0.2290 | |
| 318 | C | A | 0.0000 | |
| 319 | W | A | 0.5354 | |
| 320 | L | A | -0.3314 | |
| 321 | C | A | 0.0000 | |
| 322 | L | A | 0.0000 | |
| 323 | R | A | -1.8102 | |
| 324 | G | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | K | A | -0.6644 | |
| 327 | T | A | 0.0232 | |
| 328 | M | A | 0.0000 | |
| 329 | A | A | -0.0040 | |
| 330 | L | A | 0.7109 | |
| 331 | R | A | 0.0000 | |
| 332 | I | A | 0.0000 | |
| 333 | E | A | -2.0299 | |
| 334 | K | A | -1.8915 | |
| 335 | Q | A | 0.0000 | |
| 336 | Q | A | -2.2122 | |
| 337 | E | A | -3.1499 | |
| 338 | N | A | 0.0000 | |
| 339 | A | A | 0.0000 | |
| 340 | R | A | -2.2620 | |
| 341 | K | A | -2.2768 | |
| 342 | I | A | 0.0000 | |
| 343 | A | A | 0.0000 | |
| 344 | M | A | -0.2961 | |
| 345 | Y | A | -0.1806 | |
| 346 | L | A | 0.0000 | |
| 347 | S | A | -0.8236 | |
| 348 | S | A | -0.5805 | |
| 349 | H | A | -0.8001 | |
| 350 | P | A | -0.8289 | |
| 351 | R | A | -1.1161 | |
| 352 | V | A | -1.3917 | |
| 353 | K | A | -2.5191 | |
| 354 | K | A | -2.1738 | |
| 355 | V | A | -0.9470 | |
| 356 | Y | A | -0.4236 | |
| 357 | Y | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | G | A | 0.0000 | |
| 360 | L | A | 0.0000 | |
| 361 | P | A | -1.3542 | |
| 362 | D | A | -2.0851 | |
| 363 | H | A | 0.0000 | |
| 364 | P | A | -0.9469 | |
| 365 | G | A | -0.5672 | |
| 366 | H | A | -0.7256 | |
| 367 | H | A | -0.7466 | |
| 368 | L | A | 0.1352 | |
| 369 | H | A | 0.0000 | |
| 370 | F | A | 0.6011 | |
| 371 | S | A | 0.0509 | |
| 372 | Q | A | 0.0000 | |
| 373 | A | A | -0.4233 | |
| 374 | K | A | -1.4542 | |
| 375 | G | A | -1.0473 | |
| 376 | A | A | 0.0000 | |
| 377 | G | A | 0.0000 | |
| 378 | S | A | 0.0000 | |
| 379 | V | A | 0.0000 | |
| 380 | F | A | 0.0000 | |
| 381 | S | A | 0.0000 | |
| 382 | F | A | 0.0000 | |
| 383 | I | A | -0.8142 | |
| 384 | T | A | 0.0000 | |
| 385 | G | A | -1.0061 | |
| 386 | S | A | -0.3998 | |
| 387 | V | A | 0.0653 | |
| 388 | A | A | -0.1394 | |
| 389 | L | A | 0.0000 | |
| 390 | S | A | 0.0000 | |
| 391 | K | A | -1.2156 | |
| 392 | H | A | -1.0979 | |
| 393 | L | A | 0.0000 | |
| 394 | V | A | 0.0000 | |
| 395 | E | A | -2.0828 | |
| 396 | T | A | -1.0982 | |
| 397 | T | A | 0.0000 | |
| 398 | K | A | -1.4332 | |
| 399 | Y | A | -0.5146 | |
| 400 | F | A | 0.0000 | |
| 401 | S | A | 0.2835 | |
| 402 | I | A | 1.5525 | |
| 403 | A | A | 1.6770 | |
| 404 | V | A | 2.2573 | |
| 405 | S | A | 0.9381 | |
| 406 | F | A | 0.0000 | |
| 407 | G | A | 0.0000 | |
| 408 | S | A | 0.0000 | |
| 409 | V | A | -0.3190 | |
| 410 | K | A | -1.0874 | |
| 411 | S | A | 0.0000 | |
| 412 | L | A | 0.0000 | |
| 413 | I | A | 0.0000 | |
| 414 | S | A | 0.0000 | |
| 415 | M | A | 0.0000 | |
| 416 | P | A | 0.0000 | |
| 417 | C | A | 0.0000 | |
| 418 | F | A | 1.1830 | |
| 419 | M | A | 1.3993 | |
| 420 | S | A | 0.9965 | |
| 421 | H | A | 0.0000 | |
| 422 | A | A | 0.3954 | |
| 423 | S | A | -0.4115 | |
| 424 | I | A | 0.0000 | |
| 425 | P | A | -0.8770 | |
| 426 | A | A | -1.4046 | |
| 427 | E | A | -2.2956 | |
| 428 | V | A | -1.1234 | |
| 429 | R | A | 0.0000 | |
| 430 | E | A | -2.5393 | |
| 431 | A | A | -1.3442 | |
| 432 | R | A | -1.2110 | |
| 433 | G | A | -1.1812 | |
| 434 | L | A | 0.0000 | |
| 435 | T | A | -0.9378 | |
| 436 | E | A | -0.7282 | |
| 437 | D | A | 0.0000 | |
| 438 | L | A | 0.0000 | |
| 439 | V | A | 0.0000 | |
| 440 | R | A | 0.0000 | |
| 441 | I | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | A | A | 0.0000 | |
| 444 | G | A | 0.0000 | |
| 445 | I | A | -0.4914 | |
| 446 | E | A | -1.5742 | |
| 447 | D | A | -2.6705 | |
| 448 | V | A | -2.5527 | |
| 449 | D | A | -2.9425 | |
| 450 | D | A | -2.6386 | |
| 451 | L | A | 0.0000 | |
| 452 | I | A | -0.8401 | |
| 453 | S | A | -0.3933 | |
| 454 | D | A | 0.0000 | |
| 455 | L | A | 0.0000 | |
| 456 | D | A | 0.0397 | |
| 457 | I | A | 1.0704 | |
| 458 | A | A | 0.0000 | |
| 459 | F | A | 0.0000 | |
| 460 | K | A | -0.8978 | |
| 461 | T | A | -0.1828 | |
| 462 | F | A | 0.1204 | |
| 463 | P | A | 0.3093 | |
| 464 | L | A | 1.2637 |
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 | -0.3423 | 5.2843 | View | CSV | PDB |
| 4.5 | -0.3964 | 5.1859 | View | CSV | PDB |
| 5.0 | -0.4626 | 5.0338 | View | CSV | PDB |
| 5.5 | -0.5277 | 4.8509 | View | CSV | PDB |
| 6.0 | -0.5765 | 4.6615 | View | CSV | PDB |
| 6.5 | -0.598 | 4.4812 | View | CSV | PDB |
| 7.0 | -0.5926 | 4.3814 | View | CSV | PDB |
| 7.5 | -0.5694 | 4.3814 | View | CSV | PDB |
| 8.0 | -0.5365 | 4.3814 | View | CSV | PDB |
| 8.5 | -0.4961 | 4.3814 | View | CSV | PDB |
| 9.0 | -0.4474 | 4.3814 | 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