| Chain sequence(s) |
A: MEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNGGGGSDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIGGGGSFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTHHHHHH
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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:09:24)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d3552afd8a2a826/tmp/folded.pdb (00:09:24)
[INFO] Main: Simulation completed successfully. (00:17:15)
|
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 | -0.7227 | |
| 2 | E | A | 0.0000 | |
| 3 | P | A | 0.0000 | |
| 4 | R | A | -2.0193 | |
| 5 | I | A | -1.3746 | |
| 6 | Q | A | -1.9177 | |
| 7 | K | A | -2.2925 | |
| 8 | E | A | -1.9462 | |
| 9 | Y | A | 0.0725 | |
| 10 | Y | A | 1.0854 | |
| 11 | Y | A | 0.8269 | |
| 12 | N | A | -0.5218 | |
| 13 | L | A | 0.2176 | |
| 14 | H | A | -1.6250 | |
| 15 | E | A | -2.9572 | |
| 16 | N | A | -3.0951 | |
| 17 | N | A | -2.8029 | |
| 18 | S | A | -2.3448 | |
| 19 | Q | A | -2.3150 | |
| 20 | A | A | -1.8257 | |
| 21 | N | A | -2.6819 | |
| 22 | H | A | -2.4810 | |
| 23 | N | A | -2.5619 | |
| 24 | K | A | -2.3234 | |
| 25 | F | A | -0.2368 | |
| 26 | H | A | -1.3138 | |
| 27 | E | A | -1.8097 | |
| 28 | M | A | -0.2257 | |
| 29 | P | A | -1.1351 | |
| 30 | E | A | -1.9911 | |
| 31 | Y | A | -0.8454 | |
| 32 | D | A | -2.5883 | |
| 33 | D | A | -2.7191 | |
| 34 | Q | A | -2.0152 | |
| 35 | L | A | -0.1062 | |
| 36 | P | A | -0.4490 | |
| 37 | D | A | -0.9512 | |
| 38 | F | A | 0.5702 | |
| 39 | P | A | -1.0032 | |
| 40 | H | A | -1.8218 | |
| 41 | K | A | -2.4394 | |
| 42 | Q | A | -2.3483 | |
| 43 | L | A | -1.3347 | |
| 44 | E | A | -3.2429 | |
| 45 | E | A | -3.7992 | |
| 46 | E | A | -3.8336 | |
| 47 | Q | A | -3.4604 | |
| 48 | N | A | -2.2320 | |
| 49 | P | A | -1.2650 | |
| 50 | F | A | 0.2911 | |
| 51 | H | A | -1.6714 | |
| 52 | K | A | -2.4107 | |
| 53 | L | A | -0.6264 | |
| 54 | S | A | -1.2854 | |
| 55 | E | A | -2.5221 | |
| 56 | V | A | -0.7526 | |
| 57 | L | A | -0.4464 | |
| 58 | N | A | -1.8613 | |
| 59 | S | A | -0.9786 | |
| 60 | G | A | -0.5171 | |
| 61 | S | A | 0.2940 | |
| 62 | V | A | 2.1099 | |
| 63 | V | A | 1.9424 | |
| 64 | P | A | 1.7892 | |
| 65 | L | A | 2.4015 | |
| 66 | W | A | 2.3192 | |
| 67 | L | A | 1.5154 | |
| 68 | V | A | 1.7769 | |
| 69 | N | A | 1.6057 | |
| 70 | P | A | 1.3439 | |
| 71 | I | A | 1.4843 | |
| 72 | Y | A | 2.2793 | |
| 73 | Y | A | 2.1628 | |
| 74 | V | A | 1.7173 | |
| 75 | L | A | 1.2629 | |
| 76 | E | A | 0.2504 | |
| 77 | L | A | 0.9885 | |
| 78 | F | A | 0.0000 | |
| 79 | P | A | -0.3418 | |
| 80 | R | A | -0.4428 | |
| 81 | A | A | 0.5435 | |
| 82 | I | A | 0.7821 | |
| 83 | S | A | 0.3057 | |
| 84 | Y | A | 1.1985 | |
| 85 | Y | A | 1.0319 | |
| 86 | F | A | 0.0135 | |
| 87 | N | A | -1.0004 | |
| 88 | G | A | -0.5511 | |
| 89 | G | A | -0.9296 | |
| 90 | G | A | -1.0302 | |
| 91 | G | A | -1.1904 | |
| 92 | S | A | -1.3392 | |
| 93 | D | A | -2.0551 | |
| 94 | D | A | -3.0789 | |
| 95 | R | A | -2.5405 | |
| 96 | F | A | -0.7343 | |
| 97 | N | A | -2.2147 | |
| 98 | D | A | -1.7681 | |
| 99 | V | A | 0.5267 | |
| 100 | N | A | -0.9022 | |
| 101 | T | A | -0.2656 | |
| 102 | I | A | 0.4993 | |
| 103 | N | A | -1.8754 | |
| 104 | K | A | -3.3802 | |
| 105 | K | A | -3.1365 | |
| 106 | Q | A | -2.9028 | |
| 107 | F | A | -1.7417 | |
| 108 | T | A | -2.3227 | |
| 109 | E | A | -3.3922 | |
| 110 | E | A | -3.2694 | |
| 111 | E | A | -2.6023 | |
| 112 | F | A | 0.0000 | |
| 113 | S | A | -2.5408 | |
| 114 | R | A | -3.0236 | |
| 115 | L | A | 0.0000 | |
| 116 | I | A | -1.3457 | |
| 117 | N | A | -2.2634 | |
| 118 | S | A | -2.1129 | |
| 119 | M | A | -1.6633 | |
| 120 | L | A | -1.8571 | |
| 121 | K | A | -3.2136 | |
| 122 | E | A | -3.7202 | |
| 123 | Y | A | -2.7603 | |
| 124 | I | A | -2.8550 | |
| 125 | E | A | -4.9761 | |
| 126 | D | A | -5.1695 | |
| 127 | N | A | -4.8951 | |
| 128 | K | A | -5.5335 | |
| 129 | K | A | -5.3287 | |
| 130 | D | A | -5.0015 | |
| 131 | K | A | -4.6045 | |
| 132 | H | A | -3.6023 | |
| 133 | P | A | -2.5408 | |
| 134 | T | A | -1.8324 | |
| 135 | Q | A | -2.3552 | |
| 136 | K | A | -2.4448 | |
| 137 | T | A | -1.6474 | |
| 138 | T | A | -1.4015 | |
| 139 | P | A | -1.4511 | |
| 140 | K | A | -2.0101 | |
| 141 | P | A | -1.2524 | |
| 142 | T | A | -0.9885 | |
| 143 | T | A | -1.1371 | |
| 144 | P | A | -1.2478 | |
| 145 | K | A | -2.0727 | |
| 146 | Q | A | -1.7013 | |
| 147 | I | A | -0.2105 | |
| 148 | N | A | -1.8288 | |
| 149 | D | A | -2.3063 | |
| 150 | G | A | -1.7337 | |
| 151 | T | A | -1.6304 | |
| 152 | S | A | -1.8016 | |
| 153 | D | A | -2.8321 | |
| 154 | K | A | -2.9368 | |
| 155 | T | A | -1.9160 | |
| 156 | S | A | -1.7980 | |
| 157 | D | A | -2.3825 | |
| 158 | T | A | -1.2721 | |
| 159 | H | A | -1.1518 | |
| 160 | T | A | -0.4634 | |
| 161 | I | A | 0.4009 | |
| 162 | K | A | -1.7780 | |
| 163 | R | A | -2.2402 | |
| 164 | T | A | -1.4964 | |
| 165 | T | A | -1.3662 | |
| 166 | P | A | -1.4106 | |
| 167 | K | A | -2.0020 | |
| 168 | P | A | -1.2297 | |
| 169 | T | A | -0.9537 | |
| 170 | T | A | -1.0693 | |
| 171 | P | A | -1.2631 | |
| 172 | K | A | -2.1574 | |
| 173 | Q | A | -1.6556 | |
| 174 | I | A | -0.1684 | |
| 175 | N | A | -1.7998 | |
| 176 | D | A | -2.2335 | |
| 177 | G | A | -1.6911 | |
| 178 | T | A | -1.4823 | |
| 179 | S | A | -1.8270 | |
| 180 | D | A | -2.8360 | |
| 181 | K | A | -2.9320 | |
| 182 | T | A | -1.9488 | |
| 183 | S | A | -1.8917 | |
| 184 | D | A | -2.4332 | |
| 185 | T | A | -1.2598 | |
| 186 | H | A | -1.3030 | |
| 187 | T | A | -0.5297 | |
| 188 | I | A | 0.3945 | |
| 189 | K | A | -1.8026 | |
| 190 | R | A | -2.2454 | |
| 191 | T | A | -1.5438 | |
| 192 | T | A | -1.4466 | |
| 193 | P | A | -1.4364 | |
| 194 | K | A | -2.0052 | |
| 195 | P | A | -1.2536 | |
| 196 | T | A | -1.0828 | |
| 197 | T | A | -1.1119 | |
| 198 | P | A | -1.2090 | |
| 199 | K | A | -2.0346 | |
| 200 | Q | A | -1.7643 | |
| 201 | I | A | -0.3292 | |
| 202 | N | A | -1.8768 | |
| 203 | D | A | -2.3010 | |
| 204 | G | A | -1.7437 | |
| 205 | T | A | -1.8510 | |
| 206 | S | A | -1.8357 | |
| 207 | D | A | -2.5770 | |
| 208 | K | A | -2.5535 | |
| 209 | P | A | 0.0000 | |
| 210 | K | A | -2.3594 | |
| 211 | S | A | -0.9271 | |
| 212 | I | A | 0.0000 | |
| 213 | A | A | 0.2099 | |
| 214 | D | A | -0.4162 | |
| 215 | I | A | 0.0000 | |
| 216 | F | A | 0.7288 | |
| 217 | L | A | 1.4682 | |
| 218 | I | A | 1.3688 | |
| 219 | N | A | -0.8865 | |
| 220 | K | A | -1.4443 | |
| 221 | P | A | -1.0016 | |
| 222 | K | A | -1.8288 | |
| 223 | V | A | 0.0264 | |
| 224 | P | A | 0.7745 | |
| 225 | L | A | 1.8714 | |
| 226 | W | A | 1.9388 | |
| 227 | I | A | 1.3277 | |
| 228 | V | A | 0.0000 | |
| 229 | N | A | 0.9738 | |
| 230 | P | A | 0.6592 | |
| 231 | L | A | 0.6081 | |
| 232 | Y | A | 0.3241 | |
| 233 | Y | A | 0.4513 | |
| 234 | M | A | -0.0446 | |
| 235 | V | A | -0.2784 | |
| 236 | E | A | -1.9826 | |
| 237 | K | A | -2.0501 | |
| 238 | F | A | -0.5812 | |
| 239 | V | A | -0.6243 | |
| 240 | Q | A | -1.4654 | |
| 241 | I | A | -0.1904 | |
| 242 | M | A | 0.4659 | |
| 243 | G | A | 0.0000 | |
| 244 | Y | A | 0.3662 | |
| 245 | L | A | 1.0441 | |
| 246 | L | A | 0.4236 | |
| 247 | E | A | -2.3838 | |
| 248 | D | A | -2.8412 | |
| 249 | D | A | -3.3253 | |
| 250 | D | A | -3.0914 | |
| 251 | T | A | -1.4266 | |
| 252 | L | A | -0.2213 | |
| 253 | E | A | -0.8411 | |
| 254 | L | A | 0.7030 | |
| 255 | N | A | -0.8291 | |
| 256 | L | A | 0.5891 | |
| 257 | P | A | 0.1675 | |
| 258 | K | A | -0.4770 | |
| 259 | Y | A | 1.3077 | |
| 260 | Y | A | 1.8430 | |
| 261 | Y | A | 1.2341 | |
| 262 | D | A | -0.2772 | |
| 263 | K | A | -1.2502 | |
| 264 | S | A | -0.5992 | |
| 265 | I | A | 0.5332 | |
| 266 | G | A | -0.6954 | |
| 267 | G | A | -0.9775 | |
| 268 | G | A | -0.9747 | |
| 269 | G | A | -0.8508 | |
| 270 | S | A | -1.0914 | |
| 271 | F | A | -0.7941 | |
| 272 | D | A | -2.1260 | |
| 273 | A | A | 0.0000 | |
| 274 | S | A | -2.1555 | |
| 275 | N | A | -2.3447 | |
| 276 | F | A | 0.0000 | |
| 277 | K | A | -2.2351 | |
| 278 | D | A | -1.2619 | |
| 279 | F | A | 0.0000 | |
| 280 | S | A | -0.8097 | |
| 281 | S | A | -0.9961 | |
| 282 | I | A | 0.0000 | |
| 283 | A | A | -0.6170 | |
| 284 | S | A | -0.8823 | |
| 285 | A | A | -0.7358 | |
| 286 | S | A | -0.7027 | |
| 287 | S | A | 0.0000 | |
| 288 | S | A | -0.1293 | |
| 289 | W | A | 0.0000 | |
| 290 | Q | A | -0.9274 | |
| 291 | N | A | 0.0000 | |
| 292 | Q | A | -1.6452 | |
| 293 | S | A | -1.0862 | |
| 294 | G | A | -1.1113 | |
| 295 | S | A | 0.0000 | |
| 296 | T | A | -0.7213 | |
| 297 | M | A | 0.0000 | |
| 298 | I | A | -0.2116 | |
| 299 | I | A | 0.0000 | |
| 300 | Q | A | -1.6457 | |
| 301 | V | A | 0.0000 | |
| 302 | D | A | -1.0088 | |
| 303 | S | A | 0.2002 | |
| 304 | F | A | 1.2017 | |
| 305 | G | A | -0.6455 | |
| 306 | N | A | -1.1369 | |
| 307 | V | A | 0.0000 | |
| 308 | S | A | -1.2608 | |
| 309 | G | A | -0.8011 | |
| 310 | Q | A | -0.7979 | |
| 311 | Y | A | 0.0000 | |
| 312 | V | A | 0.0000 | |
| 313 | N | A | 0.0000 | |
| 314 | R | A | -2.0023 | |
| 315 | A | A | 0.0000 | |
| 316 | Q | A | -1.9225 | |
| 317 | G | A | -1.5786 | |
| 318 | T | A | 0.0000 | |
| 319 | G | A | -1.4136 | |
| 320 | C | A | 0.0000 | |
| 321 | Q | A | -2.0066 | |
| 322 | N | A | -1.9588 | |
| 323 | S | A | -1.3576 | |
| 324 | P | A | -1.1130 | |
| 325 | Y | A | 0.0000 | |
| 326 | P | A | -0.8231 | |
| 327 | L | A | 0.0000 | |
| 328 | T | A | -0.9461 | |
| 329 | G | A | -1.1691 | |
| 330 | R | A | -1.9006 | |
| 331 | V | A | -0.9061 | |
| 332 | N | A | -1.0674 | |
| 333 | G | A | -0.9993 | |
| 334 | T | A | -0.0635 | |
| 335 | F | A | 1.0983 | |
| 336 | I | A | 0.0000 | |
| 337 | A | A | -0.3857 | |
| 338 | F | A | 0.0000 | |
| 339 | S | A | -0.6427 | |
| 340 | V | A | 0.0000 | |
| 341 | G | A | -1.1361 | |
| 342 | W | A | 0.0000 | |
| 343 | N | A | -2.5918 | |
| 344 | N | A | -1.6419 | |
| 345 | S | A | -1.0858 | |
| 346 | T | A | -1.3111 | |
| 347 | E | A | -2.1219 | |
| 348 | N | A | -2.6814 | |
| 349 | C | A | -2.0233 | |
| 350 | N | A | -2.4036 | |
| 351 | S | A | -1.2675 | |
| 352 | A | A | -0.6220 | |
| 353 | T | A | 0.0000 | |
| 354 | G | A | -0.6444 | |
| 355 | W | A | 0.0000 | |
| 356 | T | A | -0.0806 | |
| 357 | G | A | 0.0000 | |
| 358 | Y | A | 1.0622 | |
| 359 | A | A | 0.0000 | |
| 360 | Q | A | -0.6131 | |
| 361 | V | A | -1.2828 | |
| 362 | N | A | -1.8602 | |
| 363 | G | A | -1.7474 | |
| 364 | N | A | -2.3482 | |
| 365 | N | A | -1.9552 | |
| 366 | T | A | 0.0000 | |
| 367 | E | A | -0.7535 | |
| 368 | I | A | 0.0000 | |
| 369 | V | A | 0.1969 | |
| 370 | T | A | 0.0000 | |
| 371 | S | A | -0.9574 | |
| 372 | W | A | 0.0000 | |
| 373 | N | A | -1.1263 | |
| 374 | L | A | 0.0000 | |
| 375 | A | A | -0.2686 | |
| 376 | Y | A | -0.9509 | |
| 377 | E | A | -1.9276 | |
| 378 | G | A | -1.1533 | |
| 379 | G | A | -1.1282 | |
| 380 | S | A | -0.7899 | |
| 381 | G | A | -1.0512 | |
| 382 | P | A | -0.7888 | |
| 383 | A | A | -0.0570 | |
| 384 | I | A | 0.8699 | |
| 385 | E | A | -0.3785 | |
| 386 | Q | A | -1.5656 | |
| 387 | G | A | -1.5227 | |
| 388 | Q | A | -1.6598 | |
| 389 | D | A | 0.0000 | |
| 390 | T | A | -0.7236 | |
| 391 | F | A | 0.0000 | |
| 392 | Q | A | -1.0054 | |
| 393 | Y | A | -0.2168 | |
| 394 | V | A | 0.3415 | |
| 395 | P | A | -0.3878 | |
| 396 | T | A | -0.6739 | |
| 397 | T | A | -1.5932 | |
| 398 | E | A | -3.1249 | |
| 399 | N | A | -2.8213 | |
| 400 | K | A | -2.3347 | |
| 401 | S | A | -0.8474 | |
| 402 | L | A | 0.7826 | |
| 403 | L | A | 0.6546 | |
| 404 | K | A | -1.5789 | |
| 405 | D | A | -2.4929 | |
| 406 | T | A | -2.1857 | |
| 407 | H | A | -2.7272 | |
| 408 | H | A | -2.6858 | |
| 409 | H | A | -2.6830 | |
| 410 | H | A | -2.6997 | |
| 411 | H | A | -2.3745 | |
| 412 | H | A | -1.8912 |
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 | -0.6393 | 5.6641 | View | CSV | PDB |
| 4.5 | -0.7336 | 5.6641 | View | CSV | PDB |
| 5.0 | -0.8435 | 5.6641 | View | CSV | PDB |
| 5.5 | -0.9431 | 5.6641 | View | CSV | PDB |
| 6.0 | -1.0065 | 5.6641 | View | CSV | PDB |
| 6.5 | -1.0216 | 5.6641 | View | CSV | PDB |
| 7.0 | -0.9984 | 5.6641 | View | CSV | PDB |
| 7.5 | -0.9556 | 5.6641 | View | CSV | PDB |
| 8.0 | -0.9034 | 5.664 | View | CSV | PDB |
| 8.5 | -0.8417 | 5.6639 | View | CSV | PDB |
| 9.0 | -0.767 | 5.6636 | 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