| Chain sequence(s) |
A: MFNTRHLLAGVSQLVKPASMMILAMASTLAIHEASAHGYVSSPKSRVIQCKENGIENPTHPACIAAKAAGNGGLYTPQEVAVGGVRDNHDYYIPDGRLCSANRANLFGMDLARNDWPATSVTPGAREFVWTNTAAHKTKYFRYYITPQGYDHSQPLRWSDLQLIHDSGPADQEWVSTHNVILPYRTGRHIIYSIWQRDWDRDAAEGFYQCIDVDFGNGTGTGSSSSVASSVVSSVTSSSVASSVASSLSNDTCATLPSWDASTVYTNPQQVKHNSKRYQANYWTQNQNPSTNSGQYGPWLDLGNCVTSGGSSSVASSSVASSVASSVTSSVASSVVSGNCISPVYVDGSSYANNALVQNNGSEYRCLVGGWCTVGGPYAPGTGWAWANAWELVRSCQ
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] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:03:20)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/663ce42ad2ec18a/tmp/folded.pdb (00:03:20)
[INFO] Main: Simulation completed successfully. (00:09:28)
|
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 | 1.7017 | |
| 2 | F | A | 1.5459 | |
| 3 | N | A | -0.4319 | |
| 4 | T | A | -1.3781 | |
| 5 | R | A | -1.9620 | |
| 6 | H | A | -0.8599 | |
| 7 | L | A | 1.3040 | |
| 8 | L | A | 1.8320 | |
| 9 | A | A | 1.4369 | |
| 10 | G | A | 0.7823 | |
| 11 | V | A | 1.1827 | |
| 12 | S | A | 0.2726 | |
| 13 | Q | A | 0.2004 | |
| 14 | L | A | 1.3924 | |
| 15 | V | A | 1.4158 | |
| 16 | K | A | -0.6530 | |
| 17 | P | A | -0.5872 | |
| 18 | A | A | 0.0639 | |
| 19 | S | A | 0.6091 | |
| 20 | M | A | 2.1908 | |
| 21 | M | A | 2.9416 | |
| 22 | I | A | 3.6881 | |
| 23 | L | A | 3.3183 | |
| 24 | A | A | 2.0418 | |
| 25 | M | A | 1.7573 | |
| 26 | A | A | 0.8933 | |
| 27 | S | A | 0.5673 | |
| 28 | T | A | 1.0651 | |
| 29 | L | A | 1.9281 | |
| 30 | A | A | 1.1605 | |
| 31 | I | A | 1.4814 | |
| 32 | H | A | -0.6518 | |
| 33 | E | A | -1.8046 | |
| 34 | A | A | -1.1289 | |
| 35 | S | A | -1.0095 | |
| 36 | A | A | 0.0000 | |
| 37 | H | A | -0.4339 | |
| 38 | G | A | 0.0000 | |
| 39 | Y | A | 0.0322 | |
| 40 | V | A | 0.0000 | |
| 41 | S | A | -0.1677 | |
| 42 | S | A | -0.7600 | |
| 43 | P | A | 0.0000 | |
| 44 | K | A | -1.1403 | |
| 45 | S | A | 0.0000 | |
| 46 | R | A | 0.0000 | |
| 47 | V | A | 0.0000 | |
| 48 | I | A | 0.0000 | |
| 49 | Q | A | -1.3119 | |
| 50 | C | A | 0.0000 | |
| 51 | K | A | -1.6086 | |
| 52 | E | A | -2.4392 | |
| 53 | N | A | -1.8546 | |
| 54 | G | A | -1.9118 | |
| 55 | I | A | 0.0000 | |
| 56 | E | A | -2.6364 | |
| 57 | N | A | -2.1938 | |
| 58 | P | A | -1.4564 | |
| 59 | T | A | -0.5438 | |
| 60 | H | A | -0.3527 | |
| 61 | P | A | -0.1064 | |
| 62 | A | A | 0.0000 | |
| 63 | C | A | 0.0000 | |
| 64 | I | A | 0.3997 | |
| 65 | A | A | 0.3258 | |
| 66 | A | A | 0.0000 | |
| 67 | K | A | -1.0490 | |
| 68 | A | A | -0.0326 | |
| 69 | A | A | -0.1062 | |
| 70 | G | A | -0.8768 | |
| 71 | N | A | 0.0000 | |
| 72 | G | A | -1.0408 | |
| 73 | G | A | -0.5724 | |
| 74 | L | A | 0.0000 | |
| 75 | Y | A | 0.9481 | |
| 76 | T | A | 0.2235 | |
| 77 | P | A | 0.0000 | |
| 78 | Q | A | -0.2992 | |
| 79 | E | A | -0.5583 | |
| 80 | V | A | 0.0000 | |
| 81 | A | A | 0.0000 | |
| 82 | V | A | -0.2363 | |
| 83 | G | A | -0.8699 | |
| 84 | G | A | -0.7994 | |
| 85 | V | A | 0.0000 | |
| 86 | R | A | -2.8797 | |
| 87 | D | A | -2.4745 | |
| 88 | N | A | -1.6227 | |
| 89 | H | A | 0.0000 | |
| 90 | D | A | -1.6475 | |
| 91 | Y | A | 0.3449 | |
| 92 | Y | A | 0.3171 | |
| 93 | I | A | 0.0000 | |
| 94 | P | A | -1.4930 | |
| 95 | D | A | -2.6262 | |
| 96 | G | A | -1.6592 | |
| 97 | R | A | -1.5915 | |
| 98 | L | A | 0.0000 | |
| 99 | C | A | 0.0000 | |
| 100 | S | A | 0.0000 | |
| 101 | A | A | 0.0000 | |
| 102 | N | A | -1.5781 | |
| 103 | R | A | -1.6353 | |
| 104 | A | A | -1.1694 | |
| 105 | N | A | -1.8088 | |
| 106 | L | A | 0.0000 | |
| 107 | F | A | -0.4278 | |
| 108 | G | A | 0.0000 | |
| 109 | M | A | 0.0000 | |
| 110 | D | A | 0.0000 | |
| 111 | L | A | -0.0119 | |
| 112 | A | A | -1.0469 | |
| 113 | R | A | -1.6624 | |
| 114 | N | A | -2.2289 | |
| 115 | D | A | -1.3545 | |
| 116 | W | A | 0.0000 | |
| 117 | P | A | -0.6258 | |
| 118 | A | A | -0.6945 | |
| 119 | T | A | -0.5414 | |
| 120 | S | A | -0.5883 | |
| 121 | V | A | 0.0000 | |
| 122 | T | A | -0.3673 | |
| 123 | P | A | 0.4631 | |
| 124 | G | A | 0.4428 | |
| 125 | A | A | -0.1191 | |
| 126 | R | A | -1.1143 | |
| 127 | E | A | -2.1896 | |
| 128 | F | A | 0.0000 | |
| 129 | V | A | -0.2292 | |
| 130 | W | A | 0.0000 | |
| 131 | T | A | 0.7399 | |
| 132 | N | A | 0.0000 | |
| 133 | T | A | 0.1850 | |
| 134 | A | A | -0.0319 | |
| 135 | A | A | -0.5481 | |
| 136 | H | A | -1.6030 | |
| 137 | K | A | -2.5664 | |
| 138 | T | A | 0.0000 | |
| 139 | K | A | -2.1569 | |
| 140 | Y | A | 0.0000 | |
| 141 | F | A | 0.0000 | |
| 142 | R | A | -0.6179 | |
| 143 | Y | A | 0.0000 | |
| 144 | Y | A | 0.2170 | |
| 145 | I | A | 0.0000 | |
| 146 | T | A | 0.0000 | |
| 147 | P | A | -1.0678 | |
| 148 | Q | A | -1.5986 | |
| 149 | G | A | -1.6718 | |
| 150 | Y | A | -1.7878 | |
| 151 | D | A | -2.7399 | |
| 152 | H | A | 0.0000 | |
| 153 | S | A | -1.6123 | |
| 154 | Q | A | -1.7002 | |
| 155 | P | A | -1.2805 | |
| 156 | L | A | 0.0000 | |
| 157 | R | A | -2.1920 | |
| 158 | W | A | -1.3713 | |
| 159 | S | A | -0.8384 | |
| 160 | D | A | 0.0000 | |
| 161 | L | A | -0.1951 | |
| 162 | Q | A | -0.3483 | |
| 163 | L | A | 0.5943 | |
| 164 | I | A | 0.7304 | |
| 165 | H | A | -0.2194 | |
| 166 | D | A | -1.1523 | |
| 167 | S | A | -1.0895 | |
| 168 | G | A | -0.8377 | |
| 169 | P | A | -1.1821 | |
| 170 | A | A | -1.7279 | |
| 171 | D | A | -3.0184 | |
| 172 | Q | A | -2.1930 | |
| 173 | E | A | -0.9384 | |
| 174 | W | A | 1.1853 | |
| 175 | V | A | 1.6729 | |
| 176 | S | A | 0.0000 | |
| 177 | T | A | -0.3337 | |
| 178 | H | A | 0.0000 | |
| 179 | N | A | -1.6767 | |
| 180 | V | A | 0.0000 | |
| 181 | I | A | 1.4939 | |
| 182 | L | A | 0.0000 | |
| 183 | P | A | 0.8513 | |
| 184 | Y | A | 1.1822 | |
| 185 | R | A | 0.0000 | |
| 186 | T | A | -1.0178 | |
| 187 | G | A | -1.7437 | |
| 188 | R | A | -1.8958 | |
| 189 | H | A | 0.0000 | |
| 190 | I | A | 0.0000 | |
| 191 | I | A | 0.0000 | |
| 192 | Y | A | 0.0000 | |
| 193 | S | A | 0.0000 | |
| 194 | I | A | 0.0000 | |
| 195 | W | A | 0.0000 | |
| 196 | Q | A | 0.0000 | |
| 197 | R | A | 0.0000 | |
| 198 | D | A | 0.0000 | |
| 199 | W | A | -1.9704 | |
| 200 | D | A | -2.7807 | |
| 201 | R | A | -2.6939 | |
| 202 | D | A | -2.0742 | |
| 203 | A | A | -1.6253 | |
| 204 | A | A | -1.3921 | |
| 205 | E | A | 0.0000 | |
| 206 | G | A | 0.0000 | |
| 207 | F | A | 0.0000 | |
| 208 | Y | A | 0.0000 | |
| 209 | Q | A | 0.0000 | |
| 210 | C | A | 0.0000 | |
| 211 | I | A | 0.0000 | |
| 212 | D | A | 0.0000 | |
| 213 | V | A | 0.0000 | |
| 214 | D | A | -1.2118 | |
| 215 | F | A | 0.0000 | |
| 216 | G | A | -1.4858 | |
| 217 | N | A | -1.6819 | |
| 218 | G | A | -0.7534 | |
| 219 | T | A | -0.7053 | |
| 220 | G | A | -0.8084 | |
| 221 | T | A | -0.6433 | |
| 222 | G | A | -0.8243 | |
| 223 | S | A | -0.7087 | |
| 224 | S | A | -0.3925 | |
| 225 | S | A | -0.0090 | |
| 226 | S | A | 0.4694 | |
| 227 | V | A | 1.5393 | |
| 228 | A | A | 0.9400 | |
| 229 | S | A | 0.7368 | |
| 230 | S | A | 1.2016 | |
| 231 | V | A | 2.4243 | |
| 232 | V | A | 2.4180 | |
| 233 | S | A | 1.3912 | |
| 234 | S | A | 1.1140 | |
| 235 | V | A | 1.5334 | |
| 236 | T | A | 0.5938 | |
| 237 | S | A | 0.1799 | |
| 238 | S | A | -0.0630 | |
| 239 | S | A | 0.5446 | |
| 240 | V | A | 1.5808 | |
| 241 | A | A | 0.7165 | |
| 242 | S | A | 0.5028 | |
| 243 | S | A | 0.5534 | |
| 244 | V | A | 1.5767 | |
| 245 | A | A | 0.8675 | |
| 246 | S | A | 0.4244 | |
| 247 | S | A | 0.4008 | |
| 248 | L | A | 0.8585 | |
| 249 | S | A | -0.3820 | |
| 250 | N | A | -0.9577 | |
| 251 | D | A | -0.4226 | |
| 252 | T | A | -0.4546 | |
| 253 | C | A | 0.0000 | |
| 254 | A | A | -0.0471 | |
| 255 | T | A | -0.2156 | |
| 256 | L | A | -0.3845 | |
| 257 | P | A | -0.6670 | |
| 258 | S | A | -1.0198 | |
| 259 | W | A | -1.2735 | |
| 260 | D | A | -1.6601 | |
| 261 | A | A | -1.4250 | |
| 262 | S | A | -0.8963 | |
| 263 | T | A | -0.3862 | |
| 264 | V | A | 0.4763 | |
| 265 | Y | A | 0.0000 | |
| 266 | T | A | 0.0170 | |
| 267 | N | A | -1.0108 | |
| 268 | P | A | -1.0324 | |
| 269 | Q | A | -1.0378 | |
| 270 | Q | A | -1.2081 | |
| 271 | V | A | 0.0000 | |
| 272 | K | A | -1.6421 | |
| 273 | H | A | -1.8142 | |
| 274 | N | A | -2.0178 | |
| 275 | S | A | -1.5210 | |
| 276 | K | A | -1.9484 | |
| 277 | R | A | -1.4239 | |
| 278 | Y | A | 0.0000 | |
| 279 | Q | A | -0.8015 | |
| 280 | A | A | 0.0000 | |
| 281 | N | A | -0.0056 | |
| 282 | Y | A | 1.0715 | |
| 283 | W | A | 1.3815 | |
| 284 | T | A | 0.0000 | |
| 285 | Q | A | -1.0026 | |
| 286 | N | A | -2.0596 | |
| 287 | Q | A | -1.8901 | |
| 288 | N | A | -1.5385 | |
| 289 | P | A | 0.0000 | |
| 290 | S | A | -1.0094 | |
| 291 | T | A | -0.6695 | |
| 292 | N | A | -0.8178 | |
| 293 | S | A | -0.6748 | |
| 294 | G | A | -0.5517 | |
| 295 | Q | A | -0.6894 | |
| 296 | Y | A | 0.7190 | |
| 297 | G | A | -0.0112 | |
| 298 | P | A | -0.0008 | |
| 299 | W | A | 0.0000 | |
| 300 | L | A | -0.1967 | |
| 301 | D | A | -1.0705 | |
| 302 | L | A | -0.4711 | |
| 303 | G | A | -0.7948 | |
| 304 | N | A | -1.5430 | |
| 305 | C | A | -0.5325 | |
| 306 | V | A | 0.7471 | |
| 307 | T | A | -0.2327 | |
| 308 | S | A | -0.6633 | |
| 309 | G | A | -0.8688 | |
| 310 | G | A | -0.9003 | |
| 311 | S | A | -0.7206 | |
| 312 | S | A | -0.1070 | |
| 313 | S | A | 0.4788 | |
| 314 | V | A | 1.5718 | |
| 315 | A | A | 0.6687 | |
| 316 | S | A | 0.0781 | |
| 317 | S | A | 0.1936 | |
| 318 | S | A | 0.5470 | |
| 319 | V | A | 1.6023 | |
| 320 | A | A | 0.7405 | |
| 321 | S | A | 0.4536 | |
| 322 | S | A | 0.5589 | |
| 323 | V | A | 1.6014 | |
| 324 | A | A | 0.7414 | |
| 325 | S | A | 0.5331 | |
| 326 | S | A | 0.6740 | |
| 327 | V | A | 1.5026 | |
| 328 | T | A | 0.7380 | |
| 329 | S | A | 0.4094 | |
| 330 | S | A | 0.7223 | |
| 331 | V | A | 1.5736 | |
| 332 | A | A | 0.9240 | |
| 333 | S | A | 0.6921 | |
| 334 | S | A | 1.1002 | |
| 335 | V | A | 2.5215 | |
| 336 | V | A | 2.1338 | |
| 337 | S | A | 0.3327 | |
| 338 | G | A | -0.3033 | |
| 339 | N | A | -0.9949 | |
| 340 | C | A | 0.3049 | |
| 341 | I | A | 1.8893 | |
| 342 | S | A | 1.0683 | |
| 343 | P | A | 1.3203 | |
| 344 | V | A | 1.9601 | |
| 345 | Y | A | 1.0653 | |
| 346 | V | A | 1.1652 | |
| 347 | D | A | -0.7165 | |
| 348 | G | A | -0.4228 | |
| 349 | S | A | -0.0483 | |
| 350 | S | A | -0.0136 | |
| 351 | Y | A | 0.0526 | |
| 352 | A | A | -0.6989 | |
| 353 | N | A | -1.4713 | |
| 354 | N | A | -1.8125 | |
| 355 | A | A | -0.8482 | |
| 356 | L | A | 0.2144 | |
| 357 | V | A | 0.0000 | |
| 358 | Q | A | 0.6629 | |
| 359 | N | A | -0.3247 | |
| 360 | N | A | -1.3310 | |
| 361 | G | A | -1.2118 | |
| 362 | S | A | -0.7502 | |
| 363 | E | A | 0.0000 | |
| 364 | Y | A | 0.0000 | |
| 365 | R | A | -0.9378 | |
| 366 | C | A | 0.0000 | |
| 367 | L | A | -0.2851 | |
| 368 | V | A | 0.1121 | |
| 369 | G | A | -0.1009 | |
| 370 | G | A | 0.2776 | |
| 371 | W | A | 0.9266 | |
| 372 | C | A | 0.0000 | |
| 373 | T | A | 0.6479 | |
| 374 | V | A | 1.2907 | |
| 375 | G | A | 0.0000 | |
| 376 | G | A | -0.1840 | |
| 377 | P | A | 0.5368 | |
| 378 | Y | A | 0.4958 | |
| 379 | A | A | 0.3419 | |
| 380 | P | A | 0.0000 | |
| 381 | G | A | -0.2077 | |
| 382 | T | A | -0.0689 | |
| 383 | G | A | 0.0000 | |
| 384 | W | A | 1.0798 | |
| 385 | A | A | 0.0000 | |
| 386 | W | A | 0.2829 | |
| 387 | A | A | -0.1735 | |
| 388 | N | A | -0.6744 | |
| 389 | A | A | 0.0000 | |
| 390 | W | A | 0.0000 | |
| 391 | E | A | -0.6583 | |
| 392 | L | A | 0.9526 | |
| 393 | V | A | 1.2185 | |
| 394 | R | A | 0.5472 | |
| 395 | S | A | -0.0764 | |
| 396 | C | A | -0.8342 | |
| 397 | Q | A | -1.4456 |
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 | 0.024 | 5.0815 | View | CSV | PDB |
| 4.5 | -0.0158 | 5.0815 | View | CSV | PDB |
| 5.0 | -0.0603 | 5.0815 | View | CSV | PDB |
| 5.5 | -0.1041 | 5.0815 | View | CSV | PDB |
| 6.0 | -0.1432 | 5.0815 | View | CSV | PDB |
| 6.5 | -0.1755 | 5.0815 | View | CSV | PDB |
| 7.0 | -0.2008 | 5.0815 | View | CSV | PDB |
| 7.5 | -0.2196 | 5.0815 | View | CSV | PDB |
| 8.0 | -0.232 | 5.0815 | View | CSV | PDB |
| 8.5 | -0.2367 | 5.0815 | View | CSV | PDB |
| 9.0 | -0.2337 | 5.0815 | 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