| Chain sequence(s) | MDTEHTKLKAFLFPWLAYGHISPFLELAKKLSDRGFLIELCSTPINLSFIQKRIPQSYSSTIQLVELILPEFPQLPPHYHTTNGLPLHLNSTLHKALKLAKPNLFTILKTRKPDLIIYDVMQLWTFGVASSLNIPSARFFTSGAAMCSYFVHLYKNLEVEYPFPALHLYDYEIERARKLVQRNDKENENKDDQPEEEMPPQEGIMLISTSRELEGKYMNYLAEIIETRIFPIGTLVQDPVASGDENMNIMQWLDSKKELSTVFVSFGSEYFLTKEEREEIALGLELSQVNFIWVVRFPKGEKQNLEEALPQGFLERVGDRGMIVEWAPQAKILTHSSIGGFVSHCGWNSISESIEFGVPIIAIPMQLDQPMNAKLLVEIGVALEVVRDDNGSLHREEIASVIKDVTSGESSETMRCKVRNLGKNLRTKSVEDMDATVEELRELVGESRSKNGSF input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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 (00:06:56)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/40ea51fc0e3123/tmp/folded.pdb (00:06:56)
[INFO] Main: Simulation completed successfully. (00:12:46)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | -0.0815 | |
| 2 | D | A | -2.0080 | |
| 3 | T | A | -1.8728 | |
| 4 | E | A | -3.0048 | |
| 5 | H | A | -2.7061 | |
| 6 | T | A | -1.9612 | |
| 7 | K | A | -2.4121 | |
| 8 | L | A | 0.0000 | |
| 9 | K | A | -1.1785 | |
| 10 | A | A | 0.0000 | |
| 11 | F | A | 0.0000 | |
| 12 | L | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | Y | A | -0.2314 | |
| 19 | G | A | -0.6583 | |
| 20 | H | A | -0.2520 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.3243 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | E | A | 0.0000 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.8619 | |
| 30 | K | A | -1.1417 | |
| 31 | L | A | 0.0000 | |
| 32 | S | A | -1.3940 | |
| 33 | D | A | -2.1562 | |
| 34 | R | A | -1.7664 | |
| 35 | G | A | -1.5464 | |
| 36 | F | A | 0.0000 | |
| 37 | L | A | -0.8015 | |
| 38 | I | A | 0.0000 | |
| 39 | E | A | 0.0000 | |
| 40 | L | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | T | A | 0.0000 | |
| 44 | P | A | -0.1733 | |
| 45 | I | A | -0.0005 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | S | A | -0.7324 | |
| 49 | F | A | -0.7084 | |
| 50 | I | A | 0.0000 | |
| 51 | Q | A | -2.3460 | |
| 52 | K | A | -2.7416 | |
| 53 | R | A | -1.9937 | |
| 54 | I | A | -1.5743 | |
| 55 | P | A | -1.1334 | |
| 56 | Q | A | -1.6107 | |
| 57 | S | A | -0.8158 | |
| 58 | Y | A | -0.8495 | |
| 59 | S | A | -1.0189 | |
| 60 | S | A | -0.6547 | |
| 61 | T | A | -0.8166 | |
| 62 | I | A | 0.0000 | |
| 63 | Q | A | -1.2184 | |
| 64 | L | A | -1.0727 | |
| 65 | V | A | 0.0000 | |
| 66 | E | A | -1.2626 | |
| 67 | L | A | 0.0000 | |
| 68 | I | A | 1.1708 | |
| 69 | L | A | 0.0000 | |
| 70 | P | A | -0.2945 | |
| 71 | E | A | -1.6278 | |
| 72 | F | A | -0.9597 | |
| 73 | P | A | -0.9645 | |
| 74 | Q | A | -1.1331 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.9637 | |
| 77 | P | A | -0.6913 | |
| 78 | H | A | -0.9138 | |
| 79 | Y | A | -0.4402 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.3203 | |
| 83 | N | A | -0.9067 | |
| 84 | G | A | -0.9799 | |
| 85 | L | A | -0.4121 | |
| 86 | P | A | 0.0469 | |
| 87 | L | A | 0.8179 | |
| 88 | H | A | -0.9077 | |
| 89 | L | A | 0.0000 | |
| 90 | N | A | -0.9696 | |
| 91 | S | A | -1.5927 | |
| 92 | T | A | -0.9312 | |
| 93 | L | A | 0.0000 | |
| 94 | H | A | -0.8744 | |
| 95 | K | A | -1.0045 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | K | A | -0.5295 | |
| 99 | L | A | 0.5348 | |
| 100 | A | A | 0.0000 | |
| 101 | K | A | -0.4740 | |
| 102 | P | A | -0.3130 | |
| 103 | N | A | -0.2308 | |
| 104 | L | A | 0.0000 | |
| 105 | F | A | -0.2094 | |
| 106 | T | A | -0.8230 | |
| 107 | I | A | -1.0802 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -2.2441 | |
| 110 | T | A | -1.6619 | |
| 111 | R | A | -2.1870 | |
| 112 | K | A | -2.8351 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.3990 | |
| 115 | L | A | 0.0000 | |
| 116 | I | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | V | A | 0.5986 | |
| 121 | M | A | 0.6623 | |
| 122 | Q | A | 0.0000 | |
| 123 | L | A | 0.4451 | |
| 124 | W | A | 0.0000 | |
| 125 | T | A | 0.0000 | |
| 126 | F | A | 0.0599 | |
| 127 | G | A | -0.6163 | |
| 128 | V | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | S | A | -0.6610 | |
| 131 | S | A | -0.6701 | |
| 132 | L | A | -0.8474 | |
| 133 | N | A | -1.8410 | |
| 134 | I | A | -1.1455 | |
| 135 | P | A | -0.6403 | |
| 136 | S | A | -0.1610 | |
| 137 | A | A | 0.0000 | |
| 138 | R | A | 0.0463 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | T | A | 0.0000 | |
| 142 | S | A | -0.2262 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | M | A | 0.4764 | |
| 147 | C | A | 0.3886 | |
| 148 | S | A | 0.0000 | |
| 149 | Y | A | 0.0000 | |
| 150 | F | A | 1.2405 | |
| 151 | V | A | 1.1700 | |
| 152 | H | A | 0.0000 | |
| 153 | L | A | 1.3928 | |
| 154 | Y | A | 1.3974 | |
| 155 | K | A | -0.1399 | |
| 156 | N | A | -0.1172 | |
| 157 | L | A | 0.7942 | |
| 158 | E | A | -0.9094 | |
| 159 | V | A | -0.1511 | |
| 160 | E | A | -1.2808 | |
| 161 | Y | A | -0.4919 | |
| 162 | P | A | -0.3361 | |
| 163 | F | A | -0.4714 | |
| 164 | P | A | -0.6157 | |
| 165 | A | A | -0.2828 | |
| 166 | L | A | 0.0000 | |
| 167 | H | A | -0.8181 | |
| 168 | L | A | -0.5318 | |
| 169 | Y | A | -0.9019 | |
| 170 | D | A | -2.5052 | |
| 171 | Y | A | -2.2998 | |
| 172 | E | A | 0.0000 | |
| 173 | I | A | -1.8058 | |
| 174 | E | A | -2.9299 | |
| 175 | R | A | -2.0035 | |
| 176 | A | A | -1.3597 | |
| 177 | R | A | -2.9003 | |
| 178 | K | A | -2.8873 | |
| 179 | L | A | -1.1973 | |
| 180 | V | A | -1.4107 | |
| 181 | Q | A | -3.3510 | |
| 182 | R | A | -4.0647 | |
| 183 | N | A | -4.1819 | |
| 184 | D | A | -4.9029 | |
| 185 | K | A | -4.8650 | |
| 186 | E | A | -4.4227 | |
| 187 | N | A | -4.7203 | |
| 188 | E | A | -4.8543 | |
| 189 | N | A | -4.6735 | |
| 190 | K | A | -4.9587 | |
| 191 | D | A | -4.5334 | |
| 192 | D | A | -4.2207 | |
| 193 | Q | A | -3.8605 | |
| 194 | P | A | -3.0011 | |
| 195 | E | A | -3.1806 | |
| 196 | E | A | -2.5663 | |
| 197 | E | A | -2.0705 | |
| 198 | M | A | -0.5004 | |
| 199 | P | A | -0.5911 | |
| 200 | P | A | -1.4826 | |
| 201 | Q | A | -2.7533 | |
| 202 | E | A | -3.1756 | |
| 203 | G | A | -1.9141 | |
| 204 | I | A | 0.0000 | |
| 205 | M | A | 0.0000 | |
| 206 | L | A | 0.0000 | |
| 207 | I | A | 0.0000 | |
| 208 | S | A | 0.0000 | |
| 209 | T | A | 0.0000 | |
| 210 | S | A | 0.0000 | |
| 211 | R | A | -2.9842 | |
| 212 | E | A | -2.5196 | |
| 213 | L | A | 0.0000 | |
| 214 | E | A | 0.0000 | |
| 215 | G | A | -2.3540 | |
| 216 | K | A | -2.4674 | |
| 217 | Y | A | 0.0000 | |
| 218 | M | A | 0.0000 | |
| 219 | N | A | -2.5247 | |
| 220 | Y | A | -1.5855 | |
| 221 | L | A | 0.0000 | |
| 222 | A | A | -2.2223 | |
| 223 | E | A | -2.6481 | |
| 224 | I | A | -1.3825 | |
| 225 | I | A | -1.7553 | |
| 226 | E | A | -3.3465 | |
| 227 | T | A | 0.0000 | |
| 228 | R | A | -2.4880 | |
| 229 | I | A | -1.1014 | |
| 230 | F | A | -0.3039 | |
| 231 | P | A | 0.0000 | |
| 232 | I | A | 0.0000 | |
| 233 | G | A | 0.0000 | |
| 234 | T | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | V | A | -0.8614 | |
| 237 | Q | A | -1.1476 | |
| 238 | D | A | -1.5617 | |
| 239 | P | A | -0.5108 | |
| 240 | V | A | 0.7680 | |
| 241 | A | A | 0.0938 | |
| 242 | S | A | -0.5492 | |
| 243 | G | A | -1.5529 | |
| 244 | D | A | -2.7636 | |
| 245 | E | A | -2.7822 | |
| 246 | N | A | 0.0000 | |
| 247 | M | A | -1.0128 | |
| 248 | N | A | -1.8697 | |
| 249 | I | A | 0.0000 | |
| 250 | M | A | -1.0904 | |
| 251 | Q | A | -1.9268 | |
| 252 | W | A | -1.5050 | |
| 253 | L | A | 0.0000 | |
| 254 | D | A | -3.0150 | |
| 255 | S | A | -1.9665 | |
| 256 | K | A | -2.3296 | |
| 257 | K | A | -3.0205 | |
| 258 | E | A | -2.8596 | |
| 259 | L | A | -1.0540 | |
| 260 | S | A | -1.2557 | |
| 261 | T | A | 0.0000 | |
| 262 | V | A | 0.0000 | |
| 263 | F | A | 0.0000 | |
| 264 | V | A | 0.0000 | |
| 265 | S | A | 0.0000 | |
| 266 | F | A | 0.0000 | |
| 267 | G | A | -0.6351 | |
| 268 | S | A | -0.8313 | |
| 269 | E | A | -1.3626 | |
| 270 | Y | A | -0.3292 | |
| 271 | F | A | 0.0663 | |
| 272 | L | A | 0.0000 | |
| 273 | T | A | -1.4757 | |
| 274 | K | A | -2.9404 | |
| 275 | E | A | -3.3024 | |
| 276 | E | A | -2.1379 | |
| 277 | R | A | 0.0000 | |
| 278 | E | A | -2.6798 | |
| 279 | E | A | -2.2187 | |
| 280 | I | A | 0.0000 | |
| 281 | A | A | 0.0000 | |
| 282 | L | A | -0.6013 | |
| 283 | G | A | 0.0000 | |
| 284 | L | A | 0.0000 | |
| 285 | E | A | -0.4826 | |
| 286 | L | A | -0.4078 | |
| 287 | S | A | 0.0000 | |
| 288 | Q | A | -1.2514 | |
| 289 | V | A | -0.6939 | |
| 290 | N | A | -1.1338 | |
| 291 | F | A | 0.0000 | |
| 292 | I | A | 0.0000 | |
| 293 | W | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | V | A | 0.0000 | |
| 296 | R | A | -1.1767 | |
| 297 | F | A | -1.4345 | |
| 298 | P | A | -1.7818 | |
| 299 | K | A | -2.7378 | |
| 300 | G | A | -2.4929 | |
| 301 | E | A | -3.2568 | |
| 302 | K | A | -3.1293 | |
| 303 | Q | A | -2.7061 | |
| 304 | N | A | -2.5576 | |
| 305 | L | A | -1.8587 | |
| 306 | E | A | -2.9801 | |
| 307 | E | A | -3.1730 | |
| 308 | A | A | -2.2476 | |
| 309 | L | A | 0.0000 | |
| 310 | P | A | -1.6987 | |
| 311 | Q | A | -2.3954 | |
| 312 | G | A | -2.0016 | |
| 313 | F | A | 0.0000 | |
| 314 | L | A | -1.6032 | |
| 315 | E | A | -2.7005 | |
| 316 | R | A | -2.4504 | |
| 317 | V | A | 0.0000 | |
| 318 | G | A | -2.2599 | |
| 319 | D | A | -2.5232 | |
| 320 | R | A | -1.8125 | |
| 321 | G | A | -1.2024 | |
| 322 | M | A | -0.1593 | |
| 323 | I | A | 0.3117 | |
| 324 | V | A | -0.2667 | |
| 325 | E | A | -1.3254 | |
| 326 | W | A | -0.1191 | |
| 327 | A | A | 0.0000 | |
| 328 | P | A | -0.0168 | |
| 329 | Q | A | -0.4076 | |
| 330 | A | A | -0.7027 | |
| 331 | K | A | -0.8571 | |
| 332 | I | A | 0.0000 | |
| 333 | L | A | 0.0000 | |
| 334 | T | A | -0.4368 | |
| 335 | H | A | -0.8608 | |
| 336 | S | A | -1.3470 | |
| 337 | S | A | 0.0000 | |
| 338 | I | A | 0.0000 | |
| 339 | G | A | 0.0000 | |
| 340 | G | A | 0.0000 | |
| 341 | F | A | 0.0000 | |
| 342 | V | A | 0.0000 | |
| 343 | S | A | 0.0000 | |
| 344 | H | A | 0.0000 | |
| 345 | C | A | 0.0000 | |
| 346 | G | A | -0.2355 | |
| 347 | W | A | 0.0000 | |
| 348 | N | A | -0.9577 | |
| 349 | S | A | 0.0000 | |
| 350 | I | A | 0.0000 | |
| 351 | S | A | 0.0000 | |
| 352 | E | A | -0.6541 | |
| 353 | S | A | 0.0000 | |
| 354 | I | A | 0.0000 | |
| 355 | E | A | -1.3668 | |
| 356 | F | A | -0.7266 | |
| 357 | G | A | 0.0000 | |
| 358 | V | A | 0.0000 | |
| 359 | P | A | 0.0000 | |
| 360 | I | A | 0.0000 | |
| 361 | I | A | 0.0000 | |
| 362 | A | A | 0.0000 | |
| 363 | I | A | 0.0000 | |
| 364 | P | A | 0.0000 | |
| 365 | M | A | 0.0000 | |
| 366 | Q | A | 0.3785 | |
| 367 | L | A | 1.3091 | |
| 368 | D | A | 0.5302 | |
| 369 | Q | A | 0.0000 | |
| 370 | P | A | 0.0000 | |
| 371 | M | A | 0.0000 | |
| 372 | N | A | 0.0000 | |
| 373 | A | A | 0.0000 | |
| 374 | K | A | 0.0000 | |
| 375 | L | A | 0.0000 | |
| 376 | L | A | 0.0000 | |
| 377 | V | A | 0.5434 | |
| 378 | E | A | -0.2467 | |
| 379 | I | A | -0.0622 | |
| 380 | G | A | -0.1824 | |
| 381 | V | A | 0.0000 | |
| 382 | A | A | 0.0000 | |
| 383 | L | A | 0.4002 | |
| 384 | E | A | 0.5539 | |
| 385 | V | A | 0.0000 | |
| 386 | V | A | 1.0038 | |
| 387 | R | A | 0.0000 | |
| 388 | D | A | -1.6689 | |
| 389 | D | A | -2.8089 | |
| 390 | N | A | -2.6184 | |
| 391 | G | A | -1.7546 | |
| 392 | S | A | -1.2965 | |
| 393 | L | A | 0.0000 | |
| 394 | H | A | -1.7679 | |
| 395 | R | A | -1.9170 | |
| 396 | E | A | -2.3603 | |
| 397 | E | A | -1.4799 | |
| 398 | I | A | 0.0000 | |
| 399 | A | A | 0.0000 | |
| 400 | S | A | -1.5203 | |
| 401 | V | A | 0.0000 | |
| 402 | I | A | 0.0000 | |
| 403 | K | A | -2.1000 | |
| 404 | D | A | -2.4177 | |
| 405 | V | A | 0.0000 | |
| 406 | T | A | 0.0000 | |
| 407 | S | A | -1.6646 | |
| 408 | G | A | -2.3879 | |
| 409 | E | A | -2.7732 | |
| 410 | S | A | -2.0249 | |
| 411 | S | A | 0.0000 | |
| 412 | E | A | -2.2997 | |
| 413 | T | A | -1.3915 | |
| 414 | M | A | 0.0000 | |
| 415 | R | A | 0.0000 | |
| 416 | C | A | -1.2641 | |
| 417 | K | A | -1.9094 | |
| 418 | V | A | 0.0000 | |
| 419 | R | A | -2.7616 | |
| 420 | N | A | -2.9135 | |
| 421 | L | A | 0.0000 | |
| 422 | G | A | 0.0000 | |
| 423 | K | A | -3.3860 | |
| 424 | N | A | -2.7405 | |
| 425 | L | A | 0.0000 | |
| 426 | R | A | -2.4231 | |
| 427 | T | A | -1.5848 | |
| 428 | K | A | -2.2607 | |
| 429 | S | A | 0.0000 | |
| 430 | V | A | -0.1112 | |
| 431 | E | A | -1.7401 | |
| 432 | D | A | 0.0000 | |
| 433 | M | A | 0.0000 | |
| 434 | D | A | -1.8563 | |
| 435 | A | A | -1.4074 | |
| 436 | T | A | 0.0000 | |
| 437 | V | A | 0.0000 | |
| 438 | E | A | -2.9804 | |
| 439 | E | A | -2.4584 | |
| 440 | L | A | 0.0000 | |
| 441 | R | A | -2.4161 | |
| 442 | E | A | -3.3603 | |
| 443 | L | A | -2.1137 | |
| 444 | V | A | 0.0000 | |
| 445 | G | A | -2.7082 | |
| 446 | E | A | -3.4603 | |
| 447 | S | A | -3.0165 | |
| 448 | R | A | -3.0114 | |
| 449 | S | A | -2.4650 | |
| 450 | K | A | -3.4369 | |
| 451 | N | A | -2.6628 | |
| 452 | G | A | -1.3324 | |
| 453 | S | A | -0.4501 | |
| 454 | F | A | 1.3642 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.7507 | 2.9934 | View | CSV | PDB |
| 4.5 | -0.8378 | 2.9934 | View | CSV | PDB |
| 5.0 | -0.947 | 2.9934 | View | CSV | PDB |
| 5.5 | -1.0589 | 2.9934 | View | CSV | PDB |
| 6.0 | -1.153 | 2.9934 | View | CSV | PDB |
| 6.5 | -1.2128 | 2.9934 | View | CSV | PDB |
| 7.0 | -1.2341 | 2.9934 | View | CSV | PDB |
| 7.5 | -1.2273 | 2.9934 | View | CSV | PDB |
| 8.0 | -1.2048 | 2.9934 | View | CSV | PDB |
| 8.5 | -1.1723 | 2.9934 | View | CSV | PDB |
| 9.0 | -1.1301 | 2.9934 | 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