| Chain sequence(s) |
A: CDEMVHADSKLVSCRQGSGNMKECVTTGRALLPAVNPGQEACLHFTAPGSPDSKCLKIKVKRINLKCKKSSSYFVPDARSRCTSVRRCRWAGDCQSGCPPHFTSNSFSDDWAGKMDRAGLGFSGCSDGCGGAACGCFNAAPSCIFWRKWVENPHGIIWKVSPCAAWVPSAVIELTMPSGEVRTFHPMSGIPTQVFKGVSVTYLGSDMEVSGLTDLCEIEELKSKKLALAPCNQAGMGVVGKVGEIQCSSEESARTIKKDGCIWNADLVGIELRVDDAVCYSKITSVEAVANYSAIPTTIGGLRFERSHDSQGKISGSPLDITAIRGSFSVNYRGLRLSLSEITATCTGEVTNVSGCYSCMTGAKVSIKLHSSKNSTAHVRCKGDETAFSVLEGVHSYTVSLSFDHAVVDEQCQLNCGGHESQVTLKGNLNYTDV
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 |
| Mutated residues | IT321A |
| Energy difference between WT (input) and mutated protein (by FoldX) | -0.138054 kcal/mol |
| 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 globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] FoldX: Building mutant model (00:01:59)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:02:02)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/98cccf85589fd59/tmp/folded.pdb (00:02:02)
[INFO] Main: Simulation completed successfully. (00:03:26)
|
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 | C | A | -0.4910 | |
| 2 | D | A | -1.0453 | |
| 3 | E | A | -1.1955 | |
| 4 | M | A | -0.6074 | |
| 5 | V | A | -0.0438 | |
| 6 | H | A | -1.0333 | |
| 7 | A | A | -1.1997 | |
| 8 | D | A | -2.5217 | |
| 9 | S | A | -1.7372 | |
| 10 | K | A | -1.8103 | |
| 11 | L | A | -0.2933 | |
| 12 | V | A | -0.3389 | |
| 13 | S | A | -0.3112 | |
| 14 | C | A | -0.8523 | |
| 15 | R | A | -2.4176 | |
| 16 | Q | A | -2.5704 | |
| 17 | G | A | -1.7332 | |
| 18 | S | A | -1.0491 | |
| 19 | G | A | -1.1726 | |
| 20 | N | A | -1.5720 | |
| 21 | M | A | -1.0469 | |
| 22 | K | A | -1.9907 | |
| 23 | E | A | -2.1219 | |
| 24 | C | A | 0.0000 | |
| 25 | V | A | -0.7300 | |
| 26 | T | A | 0.0000 | |
| 27 | T | A | -1.2101 | |
| 28 | G | A | -1.7707 | |
| 29 | R | A | -2.3417 | |
| 30 | A | A | -0.5882 | |
| 31 | L | A | 1.1745 | |
| 32 | L | A | 0.0000 | |
| 33 | P | A | -0.1593 | |
| 34 | A | A | -0.3089 | |
| 35 | V | A | -0.8635 | |
| 36 | N | A | -1.2270 | |
| 37 | P | A | -1.7235 | |
| 38 | G | A | -1.6367 | |
| 39 | Q | A | -1.3807 | |
| 40 | E | A | -1.4235 | |
| 41 | A | A | 0.0000 | |
| 42 | C | A | 0.0000 | |
| 43 | L | A | 0.0000 | |
| 44 | H | A | 0.0000 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -0.9417 | |
| 47 | A | A | 0.0000 | |
| 48 | P | A | -0.7622 | |
| 49 | G | A | -0.7575 | |
| 50 | S | A | 0.0000 | |
| 51 | P | A | -0.6058 | |
| 52 | D | A | -0.8073 | |
| 53 | S | A | -0.6581 | |
| 54 | K | A | -0.4775 | |
| 55 | C | A | -0.3191 | |
| 56 | L | A | 0.0000 | |
| 57 | K | A | -0.5858 | |
| 58 | I | A | 0.0000 | |
| 59 | K | A | -1.4200 | |
| 60 | V | A | 0.0000 | |
| 61 | K | A | -2.4199 | |
| 62 | R | A | -2.4443 | |
| 63 | I | A | -0.8440 | |
| 64 | N | A | -0.7210 | |
| 65 | L | A | 0.0000 | |
| 66 | K | A | 0.0000 | |
| 67 | C | A | -0.8875 | |
| 68 | K | A | -1.4820 | |
| 69 | K | A | -2.2061 | |
| 70 | S | A | -1.4129 | |
| 71 | S | A | -1.0892 | |
| 72 | S | A | -0.8702 | |
| 73 | Y | A | 0.0000 | |
| 74 | F | A | 0.0000 | |
| 75 | V | A | 0.0000 | |
| 76 | P | A | 0.0000 | |
| 77 | D | A | -1.1874 | |
| 78 | A | A | -1.3064 | |
| 79 | R | A | -1.7356 | |
| 80 | S | A | -1.1861 | |
| 81 | R | A | -1.3569 | |
| 82 | C | A | -0.2337 | |
| 83 | T | A | -0.2677 | |
| 84 | S | A | -0.3132 | |
| 85 | V | A | -0.4193 | |
| 86 | R | A | -1.4038 | |
| 87 | R | A | -1.0465 | |
| 88 | C | A | -0.2631 | |
| 89 | R | A | -0.5551 | |
| 90 | W | A | 0.5746 | |
| 91 | A | A | -0.5322 | |
| 92 | G | A | -1.3281 | |
| 93 | D | A | -1.9454 | |
| 94 | C | A | -1.4195 | |
| 95 | Q | A | -1.7112 | |
| 96 | S | A | -1.4292 | |
| 97 | G | A | -1.0933 | |
| 98 | C | A | -0.1191 | |
| 99 | P | A | -0.6966 | |
| 100 | P | A | -0.1357 | |
| 101 | H | A | -0.1485 | |
| 102 | F | A | 1.2669 | |
| 103 | T | A | 0.5475 | |
| 104 | S | A | -0.0764 | |
| 105 | N | A | -0.7600 | |
| 106 | S | A | -0.5475 | |
| 107 | F | A | 0.6040 | |
| 108 | S | A | -0.8656 | |
| 109 | D | A | -2.5983 | |
| 110 | D | A | -2.8950 | |
| 111 | W | A | 0.0000 | |
| 112 | A | A | -1.5847 | |
| 113 | G | A | -1.9196 | |
| 114 | K | A | -2.7056 | |
| 115 | M | A | -2.0093 | |
| 116 | D | A | -3.2771 | |
| 117 | R | A | -3.3083 | |
| 118 | A | A | 0.0000 | |
| 119 | G | A | 0.0000 | |
| 120 | L | A | -0.7986 | |
| 121 | G | A | -0.0140 | |
| 122 | F | A | 0.9440 | |
| 123 | S | A | 0.3341 | |
| 124 | G | A | 0.5158 | |
| 125 | C | A | 0.0728 | |
| 126 | S | A | -0.9538 | |
| 127 | D | A | -2.0470 | |
| 128 | G | A | -1.4217 | |
| 129 | C | A | -0.4128 | |
| 130 | G | A | -0.4246 | |
| 131 | G | A | 0.0597 | |
| 132 | A | A | 0.2465 | |
| 133 | A | A | 0.2288 | |
| 134 | C | A | 0.1595 | |
| 135 | G | A | -0.3227 | |
| 136 | C | A | 0.0000 | |
| 137 | F | A | 1.4744 | |
| 138 | N | A | -0.1578 | |
| 139 | A | A | -0.1694 | |
| 140 | A | A | -0.4486 | |
| 141 | P | A | -0.9706 | |
| 142 | S | A | 0.0000 | |
| 143 | C | A | 0.0000 | |
| 144 | I | A | 0.0000 | |
| 145 | F | A | -0.0669 | |
| 146 | W | A | 0.1213 | |
| 147 | R | A | 0.0278 | |
| 148 | K | A | -0.1850 | |
| 149 | W | A | 0.0000 | |
| 150 | V | A | 0.0000 | |
| 151 | E | A | -1.7797 | |
| 152 | N | A | -1.6321 | |
| 153 | P | A | -1.2261 | |
| 154 | H | A | -1.3458 | |
| 155 | G | A | -1.2699 | |
| 156 | I | A | -0.7852 | |
| 157 | I | A | 0.0000 | |
| 158 | W | A | 0.0000 | |
| 159 | K | A | -1.0589 | |
| 160 | V | A | 0.0000 | |
| 161 | S | A | 0.0000 | |
| 162 | P | A | 0.0000 | |
| 163 | C | A | 0.0000 | |
| 164 | A | A | -0.8231 | |
| 165 | A | A | -0.7280 | |
| 166 | W | A | 0.0000 | |
| 167 | V | A | -0.7119 | |
| 168 | P | A | 0.0000 | |
| 169 | S | A | 0.0000 | |
| 170 | A | A | 0.0000 | |
| 171 | V | A | -0.7998 | |
| 172 | I | A | 0.0000 | |
| 173 | E | A | -0.6669 | |
| 174 | L | A | 0.0000 | |
| 175 | T | A | 0.0000 | |
| 176 | M | A | 0.0000 | |
| 177 | P | A | -0.5668 | |
| 178 | S | A | -0.6663 | |
| 179 | G | A | -0.3724 | |
| 180 | E | A | -0.2954 | |
| 181 | V | A | 0.6470 | |
| 182 | R | A | -0.5941 | |
| 183 | T | A | -0.3943 | |
| 184 | F | A | -0.4367 | |
| 185 | H | A | -0.4793 | |
| 186 | P | A | 0.0000 | |
| 187 | M | A | 0.6006 | |
| 188 | S | A | 0.2867 | |
| 189 | G | A | 0.6248 | |
| 190 | I | A | 1.3086 | |
| 191 | P | A | 0.2335 | |
| 192 | T | A | 0.1124 | |
| 193 | Q | A | -0.3521 | |
| 194 | V | A | 0.5238 | |
| 195 | F | A | 0.0914 | |
| 196 | K | A | -1.5120 | |
| 197 | G | A | -1.3106 | |
| 198 | V | A | 0.0000 | |
| 199 | S | A | -0.4642 | |
| 200 | V | A | 0.0000 | |
| 201 | T | A | 0.2571 | |
| 202 | Y | A | 0.0000 | |
| 203 | L | A | 0.7447 | |
| 204 | G | A | -0.5090 | |
| 205 | S | A | -1.3550 | |
| 206 | D | A | -2.1972 | |
| 207 | M | A | -1.5854 | |
| 208 | E | A | -2.1563 | |
| 209 | V | A | -1.0543 | |
| 210 | S | A | -0.8150 | |
| 211 | G | A | -0.7125 | |
| 212 | L | A | -0.5222 | |
| 213 | T | A | -0.8382 | |
| 214 | D | A | -1.8568 | |
| 215 | L | A | -0.8979 | |
| 216 | C | A | 0.0000 | |
| 217 | E | A | -0.6640 | |
| 218 | I | A | 0.0000 | |
| 219 | E | A | -1.7495 | |
| 220 | E | A | -1.8476 | |
| 221 | L | A | -1.3212 | |
| 222 | K | A | -2.2831 | |
| 223 | S | A | -2.1973 | |
| 224 | K | A | -3.0573 | |
| 225 | K | A | -2.8902 | |
| 226 | L | A | 0.0000 | |
| 227 | A | A | 0.0000 | |
| 228 | L | A | 0.0000 | |
| 229 | A | A | 0.0000 | |
| 230 | P | A | 0.0000 | |
| 231 | C | A | 0.0000 | |
| 232 | N | A | -0.9327 | |
| 233 | Q | A | -1.3700 | |
| 234 | A | A | -0.5523 | |
| 235 | G | A | 0.3995 | |
| 236 | M | A | 1.0977 | |
| 237 | G | A | 0.7378 | |
| 238 | V | A | 1.0571 | |
| 239 | V | A | 1.1396 | |
| 240 | G | A | 0.0341 | |
| 241 | K | A | -0.3962 | |
| 242 | V | A | 0.0000 | |
| 243 | G | A | 0.0000 | |
| 244 | E | A | 0.3576 | |
| 245 | I | A | 0.0000 | |
| 246 | Q | A | 0.0000 | |
| 247 | C | A | 0.0000 | |
| 248 | S | A | -0.8626 | |
| 249 | S | A | -1.9796 | |
| 250 | E | A | -3.2899 | |
| 251 | E | A | -3.3406 | |
| 252 | S | A | -3.0180 | |
| 253 | A | A | 0.0000 | |
| 254 | R | A | -2.9957 | |
| 255 | T | A | -2.7020 | |
| 256 | I | A | 0.0000 | |
| 257 | K | A | -3.3826 | |
| 258 | K | A | -3.2369 | |
| 259 | D | A | -2.7262 | |
| 260 | G | A | -1.7115 | |
| 261 | C | A | -0.2220 | |
| 262 | I | A | 1.2587 | |
| 263 | W | A | 0.5753 | |
| 264 | N | A | -0.4310 | |
| 265 | A | A | -1.0089 | |
| 266 | D | A | -2.0528 | |
| 267 | L | A | 0.0000 | |
| 268 | V | A | 0.0000 | |
| 269 | G | A | -0.9839 | |
| 270 | I | A | -0.5349 | |
| 271 | E | A | -1.6203 | |
| 272 | L | A | -1.5451 | |
| 273 | R | A | -2.1593 | |
| 274 | V | A | -0.3349 | |
| 275 | D | A | -2.3054 | |
| 276 | D | A | -2.2551 | |
| 277 | A | A | 0.0000 | |
| 278 | V | A | -0.1465 | |
| 279 | C | A | 0.2345 | |
| 280 | Y | A | 0.5007 | |
| 281 | S | A | -0.8921 | |
| 282 | K | A | -1.6415 | |
| 283 | I | A | -0.7755 | |
| 284 | T | A | -0.6289 | |
| 285 | S | A | -1.0887 | |
| 286 | V | A | 0.0000 | |
| 287 | E | A | -1.6835 | |
| 288 | A | A | -0.8199 | |
| 289 | V | A | -0.4503 | |
| 290 | A | A | -0.6064 | |
| 291 | N | A | -0.8569 | |
| 292 | Y | A | -0.2531 | |
| 293 | S | A | -0.1589 | |
| 294 | A | A | -0.3683 | |
| 295 | I | A | -0.5994 | |
| 296 | P | A | -0.8824 | |
| 297 | T | A | -0.7231 | |
| 298 | T | A | -0.8088 | |
| 299 | I | A | -0.2030 | |
| 300 | G | A | -0.7492 | |
| 301 | G | A | -0.6265 | |
| 302 | L | A | -0.6442 | |
| 303 | R | A | -1.7191 | |
| 304 | F | A | 0.0000 | |
| 305 | E | A | -2.0784 | |
| 306 | R | A | -2.1436 | |
| 307 | S | A | -1.7391 | |
| 308 | H | A | -1.7925 | |
| 309 | D | A | -1.6696 | |
| 310 | S | A | -1.3804 | |
| 311 | Q | A | -1.7976 | |
| 312 | G | A | -1.6987 | |
| 313 | K | A | -1.8321 | |
| 314 | I | A | 0.0000 | |
| 315 | S | A | 0.0000 | |
| 316 | G | A | 0.0000 | |
| 317 | S | A | -0.6784 | |
| 318 | P | A | -0.2693 | |
| 319 | L | A | 0.2528 | |
| 320 | D | A | -1.1143 | |
| 321 | T | A | -0.3842 | mutated: IT321A |
| 322 | T | A | -0.1391 | |
| 323 | A | A | -0.1719 | |
| 324 | I | A | -0.6792 | |
| 325 | R | A | -1.6542 | |
| 326 | G | A | -0.7088 | |
| 327 | S | A | 0.3107 | |
| 328 | F | A | 0.0000 | |
| 329 | S | A | 0.2082 | |
| 330 | V | A | 0.0000 | |
| 331 | N | A | -1.3626 | |
| 332 | Y | A | 0.0000 | |
| 333 | R | A | -2.4710 | |
| 334 | G | A | -1.6424 | |
| 335 | L | A | 0.0000 | |
| 336 | R | A | -2.3486 | |
| 337 | L | A | 0.0000 | |
| 338 | S | A | -1.0948 | |
| 339 | L | A | 0.0000 | |
| 340 | S | A | -0.6913 | |
| 341 | E | A | -0.8716 | |
| 342 | I | A | 0.3968 | |
| 343 | T | A | -0.1144 | |
| 344 | A | A | -0.4053 | |
| 345 | T | A | -0.7676 | |
| 346 | C | A | 0.0000 | |
| 347 | T | A | -1.4720 | |
| 348 | G | A | -1.7855 | |
| 349 | E | A | -2.7273 | |
| 350 | V | A | 0.0000 | |
| 351 | T | A | -1.6093 | |
| 352 | N | A | -2.3161 | |
| 353 | V | A | 0.0000 | |
| 354 | S | A | -1.8671 | |
| 355 | G | A | -1.2327 | |
| 356 | C | A | -0.6592 | |
| 357 | Y | A | -0.4094 | |
| 358 | S | A | -0.5551 | |
| 359 | C | A | 0.7756 | |
| 360 | M | A | 1.0986 | |
| 361 | T | A | -0.0293 | |
| 362 | G | A | -0.4286 | |
| 363 | A | A | 0.0000 | |
| 364 | K | A | -2.1685 | |
| 365 | V | A | 0.0000 | |
| 366 | S | A | -1.3892 | |
| 367 | I | A | 0.0000 | |
| 368 | K | A | -1.8276 | |
| 369 | L | A | 0.0000 | |
| 370 | H | A | -1.2870 | |
| 371 | S | A | 0.0000 | |
| 372 | S | A | -1.1586 | |
| 373 | K | A | -1.4550 | |
| 374 | N | A | -1.7105 | |
| 375 | S | A | 0.0000 | |
| 376 | T | A | -0.4522 | |
| 377 | A | A | 0.0000 | |
| 378 | H | A | -0.9920 | |
| 379 | V | A | 0.0000 | |
| 380 | R | A | -2.2983 | |
| 381 | C | A | -2.2331 | |
| 382 | K | A | -2.6441 | |
| 383 | G | A | -2.1643 | |
| 384 | D | A | -2.0646 | |
| 385 | E | A | -1.9105 | |
| 386 | T | A | 0.0000 | |
| 387 | A | A | 0.0000 | |
| 388 | F | A | 0.1522 | |
| 389 | S | A | -0.1605 | |
| 390 | V | A | 0.0000 | |
| 391 | L | A | -0.4731 | |
| 392 | E | A | -1.8217 | |
| 393 | G | A | -0.6040 | |
| 394 | V | A | 0.2984 | |
| 395 | H | A | -0.4625 | |
| 396 | S | A | -0.7601 | |
| 397 | Y | A | -0.2564 | |
| 398 | T | A | -0.7282 | |
| 399 | V | A | 0.0000 | |
| 400 | S | A | -1.0876 | |
| 401 | L | A | 0.0000 | |
| 402 | S | A | -1.1008 | |
| 403 | F | A | -1.0957 | |
| 404 | D | A | -1.9428 | |
| 405 | H | A | -1.3791 | |
| 406 | A | A | -0.2890 | |
| 407 | V | A | -0.0199 | |
| 408 | V | A | 0.0000 | |
| 409 | D | A | -2.4554 | |
| 410 | E | A | -2.1251 | |
| 411 | Q | A | -2.7199 | |
| 412 | C | A | 0.0000 | |
| 413 | Q | A | -2.5224 | |
| 414 | L | A | 0.0000 | |
| 415 | N | A | -1.8670 | |
| 416 | C | A | 0.0000 | |
| 417 | G | A | -1.1021 | |
| 418 | G | A | -1.2093 | |
| 419 | H | A | -1.7167 | |
| 420 | E | A | -2.6944 | |
| 421 | S | A | -2.1637 | |
| 422 | Q | A | -2.5050 | |
| 423 | V | A | 0.0000 | |
| 424 | T | A | -1.9763 | |
| 425 | L | A | 0.0000 | |
| 426 | K | A | -2.6491 | |
| 427 | G | A | -1.8170 | |
| 428 | N | A | -1.8571 | |
| 429 | L | A | 0.0000 | |
| 430 | N | A | -0.8482 | |
| 431 | Y | A | 0.2512 | |
| 432 | T | A | -0.0001 | |
| 433 | D | A | -0.4175 | |
| 434 | V | A | 1.1354 |
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 | -0.6462 | 4.8628 | View | CSV | PDB |
| 4.5 | -0.7093 | 4.8628 | View | CSV | PDB |
| 5.0 | -0.7845 | 4.8628 | View | CSV | PDB |
| 5.5 | -0.8581 | 4.8628 | View | CSV | PDB |
| 6.0 | -0.9163 | 4.8628 | View | CSV | PDB |
| 6.5 | -0.9494 | 4.8628 | View | CSV | PDB |
| 7.0 | -0.9595 | 4.8628 | View | CSV | PDB |
| 7.5 | -0.9563 | 4.8628 | View | CSV | PDB |
| 8.0 | -0.9462 | 4.8628 | View | CSV | PDB |
| 8.5 | -0.9294 | 4.8628 | View | CSV | PDB |
| 9.0 | -0.9025 | 4.8628 | 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