| Chain sequence(s) |
A: MEFGLSWVFLVALFRGVQCLNFRAPPVIPNVPFLWAWNAPSEFCLGKFDEPLDMSLFSFIGSPRINATGQGVTIFYVDRLGYYPYIDSITGVTVNGGIPQKISLQDHLDKAKKDITFYMPVDNLGMAVIDWEEWRPTWARNWKPKDVYKNRSIELVQQQNVQLSLTEATEKAKQEFEKAGKDFLVETIKLGKLLRPNHLWGYYLFPDCYNHHYKKPGYNGSCFNVEIKRNDDLSWLWNESTALYPSIYLNTQQSPVAATLYVRNRVREAIRVSKIPDAKSPLPVFAYTRIVFTDQVLKFLSQDELVYTFGETVALGASGIVIWGTLSIMRSMKSCLLLDNYMETILNPYIINVTLAAKMCSQVLCQEQGVCIRKNWNSSDYLHLNPDNFAIQLEKGGKFTVRGKPTLEDLEQFSEKFYCSCYSTLSCKEKADVKDT
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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:12:31)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/91b49938f3faa90/tmp/folded.pdb (00:12:31)
[INFO] Main: Simulation completed successfully. (00:18:57)
|
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 | 0.5841 | |
| 2 | E | A | -0.3095 | |
| 3 | F | A | 1.4706 | |
| 4 | G | A | 0.9539 | |
| 5 | L | A | 2.0404 | |
| 6 | S | A | 1.9157 | |
| 7 | W | A | 3.0204 | |
| 8 | V | A | 4.0683 | |
| 9 | F | A | 4.3712 | |
| 10 | L | A | 4.2063 | |
| 11 | V | A | 4.0281 | |
| 12 | A | A | 2.6922 | |
| 13 | L | A | 2.6094 | |
| 14 | F | A | 2.1844 | |
| 15 | R | A | -0.3520 | |
| 16 | G | A | 0.0654 | |
| 17 | V | A | 1.0706 | |
| 18 | Q | A | -0.2496 | |
| 19 | C | A | 0.8668 | |
| 20 | L | A | 0.5547 | |
| 21 | N | A | -0.1566 | |
| 22 | F | A | -0.2467 | |
| 23 | R | A | 0.0000 | |
| 24 | A | A | -0.2057 | |
| 25 | P | A | -0.0353 | |
| 26 | P | A | -0.0904 | |
| 27 | V | A | 0.3731 | |
| 28 | I | A | 0.2380 | |
| 29 | P | A | -0.5089 | |
| 30 | N | A | -1.4061 | |
| 31 | V | A | -0.1985 | |
| 32 | P | A | -0.5670 | |
| 33 | F | A | 0.0000 | |
| 34 | L | A | 0.0000 | |
| 35 | W | A | 0.0000 | |
| 36 | A | A | 0.0000 | |
| 37 | W | A | 0.0000 | |
| 38 | N | A | 0.0000 | |
| 39 | A | A | 0.0000 | |
| 40 | P | A | 0.0000 | |
| 41 | S | A | -0.2012 | |
| 42 | E | A | -1.0157 | |
| 43 | F | A | 0.6194 | |
| 44 | C | A | 0.0000 | |
| 45 | L | A | -0.6582 | |
| 46 | G | A | 0.0000 | |
| 47 | K | A | -1.7274 | |
| 48 | F | A | -0.2716 | |
| 49 | D | A | -2.0220 | |
| 50 | E | A | -2.5968 | |
| 51 | P | A | -1.5964 | |
| 52 | L | A | 0.0000 | |
| 53 | D | A | -1.2014 | |
| 54 | M | A | 0.0060 | |
| 55 | S | A | -0.3393 | |
| 56 | L | A | 0.2521 | |
| 57 | F | A | 0.0000 | |
| 58 | S | A | 0.3221 | |
| 59 | F | A | 0.0000 | |
| 60 | I | A | 0.9496 | |
| 61 | G | A | 0.0000 | |
| 62 | S | A | 0.0000 | |
| 63 | P | A | 0.0603 | |
| 64 | R | A | -0.0742 | |
| 65 | I | A | 0.7813 | |
| 66 | N | A | -0.4011 | |
| 67 | A | A | -0.2769 | |
| 68 | T | A | -0.0129 | |
| 69 | G | A | -0.3230 | |
| 70 | Q | A | -0.1646 | |
| 71 | G | A | -0.0492 | |
| 72 | V | A | 0.0000 | |
| 73 | T | A | 0.0000 | |
| 74 | I | A | 0.0000 | |
| 75 | F | A | 0.0000 | |
| 76 | Y | A | -0.1920 | |
| 77 | V | A | -0.5548 | |
| 78 | D | A | -1.2895 | |
| 79 | R | A | -0.4235 | |
| 80 | L | A | 0.0000 | |
| 81 | G | A | -1.4256 | |
| 82 | Y | A | -0.5350 | |
| 83 | Y | A | 0.0000 | |
| 84 | P | A | 0.0000 | |
| 85 | Y | A | 0.1046 | |
| 86 | I | A | 0.0000 | |
| 87 | D | A | 0.5654 | |
| 88 | S | A | 0.6433 | |
| 89 | I | A | 1.8879 | |
| 90 | T | A | 1.0329 | |
| 91 | G | A | 0.7814 | |
| 92 | V | A | 1.5550 | |
| 93 | T | A | 0.5885 | |
| 94 | V | A | 0.3810 | |
| 95 | N | A | -0.2966 | |
| 96 | G | A | -0.6244 | |
| 97 | G | A | 0.0000 | |
| 98 | I | A | 0.0000 | |
| 99 | P | A | 0.0000 | |
| 100 | Q | A | -1.5964 | |
| 101 | K | A | -1.7373 | |
| 102 | I | A | -1.0460 | |
| 103 | S | A | -1.2010 | |
| 104 | L | A | -1.2261 | |
| 105 | Q | A | -2.2236 | |
| 106 | D | A | -2.6868 | |
| 107 | H | A | 0.0000 | |
| 108 | L | A | -1.9351 | |
| 109 | D | A | -2.7118 | |
| 110 | K | A | -2.3950 | |
| 111 | A | A | 0.0000 | |
| 112 | K | A | -1.9929 | |
| 113 | K | A | -2.2347 | |
| 114 | D | A | -1.2846 | |
| 115 | I | A | 0.0000 | |
| 116 | T | A | -0.1409 | |
| 117 | F | A | 0.6431 | |
| 118 | Y | A | 0.0000 | |
| 119 | M | A | 0.0000 | |
| 120 | P | A | 0.5216 | |
| 121 | V | A | 0.9446 | |
| 122 | D | A | -0.7684 | |
| 123 | N | A | -1.3391 | |
| 124 | L | A | -0.4643 | |
| 125 | G | A | 0.0000 | |
| 126 | M | A | 0.0000 | |
| 127 | A | A | 0.0000 | |
| 128 | V | A | 0.0000 | |
| 129 | I | A | 0.0000 | |
| 130 | D | A | -0.2467 | |
| 131 | W | A | 0.0000 | |
| 132 | E | A | -0.9172 | |
| 133 | E | A | -0.8471 | |
| 134 | W | A | 0.0000 | |
| 135 | R | A | 0.0000 | |
| 136 | P | A | 0.0000 | |
| 137 | T | A | -0.7546 | |
| 138 | W | A | 0.0000 | |
| 139 | A | A | -0.0314 | |
| 140 | R | A | 0.0000 | |
| 141 | N | A | 0.0000 | |
| 142 | W | A | -0.2323 | |
| 143 | K | A | -1.5438 | |
| 144 | P | A | -1.1931 | |
| 145 | K | A | -1.0326 | |
| 146 | D | A | -0.9385 | |
| 147 | V | A | -0.6170 | |
| 148 | Y | A | 0.0000 | |
| 149 | K | A | -1.2692 | |
| 150 | N | A | -1.9080 | |
| 151 | R | A | -2.0960 | |
| 152 | S | A | 0.0000 | |
| 153 | I | A | -2.1470 | |
| 154 | E | A | -2.5664 | |
| 155 | L | A | -2.0385 | |
| 156 | V | A | 0.0000 | |
| 157 | Q | A | -1.7233 | |
| 158 | Q | A | -2.0853 | |
| 159 | Q | A | -2.0398 | |
| 160 | N | A | -1.2943 | |
| 161 | V | A | 0.1777 | |
| 162 | Q | A | -0.7901 | |
| 163 | L | A | -0.5795 | |
| 164 | S | A | 0.0926 | |
| 165 | L | A | 0.5187 | |
| 166 | T | A | -0.6130 | |
| 167 | E | A | -2.0916 | |
| 168 | A | A | 0.0000 | |
| 169 | T | A | -2.1741 | |
| 170 | E | A | -3.3310 | |
| 171 | K | A | -3.2260 | |
| 172 | A | A | 0.0000 | |
| 173 | K | A | -3.1877 | |
| 174 | Q | A | -3.6777 | |
| 175 | E | A | -3.7079 | |
| 176 | F | A | 0.0000 | |
| 177 | E | A | -2.4872 | |
| 178 | K | A | -3.1278 | |
| 179 | A | A | -2.1184 | |
| 180 | G | A | 0.0000 | |
| 181 | K | A | -1.7392 | |
| 182 | D | A | -1.3574 | |
| 183 | F | A | 0.0000 | |
| 184 | L | A | 0.0000 | |
| 185 | V | A | -0.9992 | |
| 186 | E | A | -1.4583 | |
| 187 | T | A | 0.0000 | |
| 188 | I | A | 0.0000 | |
| 189 | K | A | -1.0022 | |
| 190 | L | A | -0.3696 | |
| 191 | G | A | 0.0000 | |
| 192 | K | A | -0.3322 | |
| 193 | L | A | 0.9153 | |
| 194 | L | A | 0.4095 | |
| 195 | R | A | -0.3945 | |
| 196 | P | A | -0.8559 | |
| 197 | N | A | -1.3687 | |
| 198 | H | A | 0.0000 | |
| 199 | L | A | -0.1035 | |
| 200 | W | A | 0.0000 | |
| 201 | G | A | 0.0000 | |
| 202 | Y | A | 0.0000 | |
| 203 | Y | A | 0.0375 | |
| 204 | L | A | 0.0656 | |
| 205 | F | A | 0.0000 | |
| 206 | P | A | 0.0000 | |
| 207 | D | A | 0.0000 | |
| 208 | C | A | 0.0000 | |
| 209 | Y | A | 0.0000 | |
| 210 | N | A | 0.0000 | |
| 211 | H | A | -1.3656 | |
| 212 | H | A | -2.0085 | |
| 213 | Y | A | -1.8609 | |
| 214 | K | A | -3.0334 | |
| 215 | K | A | -3.0189 | |
| 216 | P | A | -1.8262 | |
| 217 | G | A | -1.5079 | |
| 218 | Y | A | -1.4698 | |
| 219 | N | A | -1.3020 | |
| 220 | G | A | 0.0000 | |
| 221 | S | A | -0.4892 | |
| 222 | C | A | 0.0000 | |
| 223 | F | A | 0.6147 | |
| 224 | N | A | -0.5965 | |
| 225 | V | A | 0.2173 | |
| 226 | E | A | 0.0000 | |
| 227 | I | A | -0.7206 | |
| 228 | K | A | -2.0471 | |
| 229 | R | A | -1.5537 | |
| 230 | N | A | 0.0000 | |
| 231 | D | A | -1.6579 | |
| 232 | D | A | -2.4384 | |
| 233 | L | A | 0.0000 | |
| 234 | S | A | -0.9913 | |
| 235 | W | A | -0.7516 | |
| 236 | L | A | 0.0000 | |
| 237 | W | A | 0.0000 | |
| 238 | N | A | -1.4598 | |
| 239 | E | A | -1.1954 | |
| 240 | S | A | 0.0000 | |
| 241 | T | A | -0.4086 | |
| 242 | A | A | 0.0000 | |
| 243 | L | A | 0.0000 | |
| 244 | Y | A | 0.0000 | |
| 245 | P | A | 0.0000 | |
| 246 | S | A | 0.0000 | |
| 247 | I | A | 0.0000 | |
| 248 | Y | A | 0.0870 | |
| 249 | L | A | 0.0000 | |
| 250 | N | A | -1.0032 | |
| 251 | T | A | -1.4301 | |
| 252 | Q | A | -1.7944 | |
| 253 | Q | A | -0.9819 | |
| 254 | S | A | -0.3099 | |
| 255 | P | A | 0.0800 | |
| 256 | V | A | 1.5174 | |
| 257 | A | A | 0.0000 | |
| 258 | A | A | 0.0000 | |
| 259 | T | A | 0.1850 | |
| 260 | L | A | 0.1681 | |
| 261 | Y | A | 0.0000 | |
| 262 | V | A | 0.0000 | |
| 263 | R | A | 0.0000 | |
| 264 | N | A | 0.0000 | |
| 265 | R | A | 0.0000 | |
| 266 | V | A | 0.0000 | |
| 267 | R | A | -0.6316 | |
| 268 | E | A | 0.0000 | |
| 269 | A | A | 0.0000 | |
| 270 | I | A | -0.3403 | |
| 271 | R | A | -0.7283 | |
| 272 | V | A | 0.0000 | |
| 273 | S | A | 0.0000 | |
| 274 | K | A | -1.3359 | |
| 275 | I | A | -0.6708 | |
| 276 | P | A | -1.2524 | |
| 277 | D | A | -1.9869 | |
| 278 | A | A | -1.4911 | |
| 279 | K | A | -2.0713 | |
| 280 | S | A | -1.3713 | |
| 281 | P | A | 0.0000 | |
| 282 | L | A | -0.4912 | |
| 283 | P | A | 0.0482 | |
| 284 | V | A | 0.0000 | |
| 285 | F | A | 0.0000 | |
| 286 | A | A | 0.0000 | |
| 287 | Y | A | 0.0000 | |
| 288 | T | A | 0.0000 | |
| 289 | R | A | 0.0747 | |
| 290 | I | A | 0.0000 | |
| 291 | V | A | 0.0000 | |
| 292 | F | A | 0.0000 | |
| 293 | T | A | -0.7226 | |
| 294 | D | A | -1.5972 | |
| 295 | Q | A | -1.4192 | |
| 296 | V | A | 0.0255 | |
| 297 | L | A | 0.2737 | |
| 298 | K | A | -1.2242 | |
| 299 | F | A | -0.1967 | |
| 300 | L | A | 0.0000 | |
| 301 | S | A | -1.0847 | |
| 302 | Q | A | -1.3960 | |
| 303 | D | A | -2.1819 | |
| 304 | E | A | -1.2794 | |
| 305 | L | A | 0.0000 | |
| 306 | V | A | -0.6426 | |
| 307 | Y | A | -0.1423 | |
| 308 | T | A | 0.0000 | |
| 309 | F | A | 0.0000 | |
| 310 | G | A | 0.0000 | |
| 311 | E | A | 0.0000 | |
| 312 | T | A | 0.0000 | |
| 313 | V | A | 0.0000 | |
| 314 | A | A | 0.0000 | |
| 315 | L | A | 0.0000 | |
| 316 | G | A | 0.0000 | |
| 317 | A | A | 0.0000 | |
| 318 | S | A | 0.1030 | |
| 319 | G | A | 0.0000 | |
| 320 | I | A | 0.0000 | |
| 321 | V | A | 0.0000 | |
| 322 | I | A | 0.0000 | |
| 323 | W | A | 0.1343 | |
| 324 | G | A | 0.0000 | |
| 325 | T | A | 0.3626 | |
| 326 | L | A | 0.6963 | |
| 327 | S | A | 0.3189 | |
| 328 | I | A | 0.0000 | |
| 329 | M | A | 0.0000 | |
| 330 | R | A | -1.3311 | |
| 331 | S | A | -0.5797 | |
| 332 | M | A | -0.2094 | |
| 333 | K | A | -1.2482 | |
| 334 | S | A | 0.0000 | |
| 335 | C | A | 0.0000 | |
| 336 | L | A | -0.4768 | |
| 337 | L | A | 0.2368 | |
| 338 | L | A | 0.0000 | |
| 339 | D | A | -1.3377 | |
| 340 | N | A | -1.4183 | |
| 341 | Y | A | 0.0000 | |
| 342 | M | A | 0.0000 | |
| 343 | E | A | -1.4761 | |
| 344 | T | A | -0.7619 | |
| 345 | I | A | -0.2127 | |
| 346 | L | A | 0.0000 | |
| 347 | N | A | 0.0000 | |
| 348 | P | A | -0.0083 | |
| 349 | Y | A | 0.0000 | |
| 350 | I | A | 0.0000 | |
| 351 | I | A | 0.4641 | |
| 352 | N | A | 0.0466 | |
| 353 | V | A | 0.0000 | |
| 354 | T | A | 0.1141 | |
| 355 | L | A | 0.3002 | |
| 356 | A | A | 0.0000 | |
| 357 | A | A | -0.2332 | |
| 358 | K | A | -1.0456 | |
| 359 | M | A | 0.0000 | |
| 360 | C | A | 0.0000 | |
| 361 | S | A | 0.0000 | |
| 362 | Q | A | -2.0389 | |
| 363 | V | A | 0.0000 | |
| 364 | L | A | 0.0000 | |
| 365 | C | A | 0.0000 | |
| 366 | Q | A | -2.7711 | |
| 367 | E | A | -2.8481 | |
| 368 | Q | A | -1.9643 | |
| 369 | G | A | 0.0000 | |
| 370 | V | A | -0.4431 | |
| 371 | C | A | 0.0000 | |
| 372 | I | A | 0.0000 | |
| 373 | R | A | 0.0000 | |
| 374 | K | A | -2.6959 | |
| 375 | N | A | -2.2337 | |
| 376 | W | A | -1.0778 | |
| 377 | N | A | -1.3470 | |
| 378 | S | A | -1.2013 | |
| 379 | S | A | -0.6160 | |
| 380 | D | A | -1.0094 | |
| 381 | Y | A | -0.0903 | |
| 382 | L | A | 0.0000 | |
| 383 | H | A | -0.3213 | |
| 384 | L | A | 0.0000 | |
| 385 | N | A | -1.4232 | |
| 386 | P | A | -1.3774 | |
| 387 | D | A | -2.1761 | |
| 388 | N | A | -2.1614 | |
| 389 | F | A | -1.6653 | |
| 390 | A | A | -1.0915 | |
| 391 | I | A | -0.1925 | |
| 392 | Q | A | -1.2936 | |
| 393 | L | A | -1.2412 | |
| 394 | E | A | -2.5561 | |
| 395 | K | A | -2.8496 | |
| 396 | G | A | -2.0876 | |
| 397 | G | A | -2.5913 | |
| 398 | K | A | -2.7240 | |
| 399 | F | A | -1.2433 | |
| 400 | T | A | -0.6540 | |
| 401 | V | A | -0.2779 | |
| 402 | R | A | -2.0713 | |
| 403 | G | A | -2.2953 | |
| 404 | K | A | -2.2253 | |
| 405 | P | A | -1.3539 | |
| 406 | T | A | -0.9865 | |
| 407 | L | A | -1.0971 | |
| 408 | E | A | -2.4367 | |
| 409 | D | A | 0.0000 | |
| 410 | L | A | -1.7734 | |
| 411 | E | A | -3.5505 | |
| 412 | Q | A | -2.9967 | |
| 413 | F | A | 0.0000 | |
| 414 | S | A | -2.7901 | |
| 415 | E | A | -3.1358 | |
| 416 | K | A | -2.6730 | |
| 417 | F | A | 0.0000 | |
| 418 | Y | A | -1.1287 | |
| 419 | C | A | 0.0000 | |
| 420 | S | A | 0.0000 | |
| 421 | C | A | 0.0000 | |
| 422 | Y | A | 0.0000 | |
| 423 | S | A | -0.5145 | |
| 424 | T | A | -0.1240 | |
| 425 | L | A | 0.0211 | |
| 426 | S | A | -0.4729 | |
| 427 | C | A | 0.0000 | |
| 428 | K | A | -2.8858 | |
| 429 | E | A | -3.2006 | |
| 430 | K | A | -2.9981 | |
| 431 | A | A | -2.0180 | |
| 432 | D | A | -3.0046 | |
| 433 | V | A | 0.0000 | |
| 434 | K | A | -3.3208 | |
| 435 | D | A | -3.0614 | |
| 436 | T | A | -1.8186 |
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 | -0.2996 | 7.1798 | View | CSV | PDB |
| 4.5 | -0.3555 | 7.1798 | View | CSV | PDB |
| 5.0 | -0.4224 | 7.1798 | View | CSV | PDB |
| 5.5 | -0.4861 | 7.1798 | View | CSV | PDB |
| 6.0 | -0.5307 | 7.1798 | View | CSV | PDB |
| 6.5 | -0.5462 | 7.1798 | View | CSV | PDB |
| 7.0 | -0.5333 | 7.1798 | View | CSV | PDB |
| 7.5 | -0.5009 | 7.1798 | View | CSV | PDB |
| 8.0 | -0.4574 | 7.1798 | View | CSV | PDB |
| 8.5 | -0.4058 | 7.1798 | View | CSV | PDB |
| 9.0 | -0.3463 | 7.1798 | 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