| Chain sequence(s) |
A: AVGNLWVTVYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPADPNPQEMVLENVTENFNMWKNEMVNQMQEDVISLWDQSLKPCVKLTPLCVTLECRNVSSNSNDTYHETYHESMKEMKNCSFNATTVVRDRKQTVYALFYRLDIVPLTKKNYSENSSEYYRLINCNTSAITQACPKVTFDPIPIHYCTPAGYAILKCNDKIFNGTGPCHNVSTVQCTHGIKPVVSTQLLLNGSLAEGEIIIRSENLTNNVKTIIVHLNQSVEIVCTRPGNNTRKSIRIGPGQTFYATGDIIGDIRQAHCNISEDKWNETLQRVSKKLAEHFQNKTIKFASSSGGDLEVTTHSFNCRGEFFYCNTSGLFNGTYTPNGTKSNSSSIITIPCRIKQIINMWQEVGRAMYAPPIKGNITCKSNITGLLLVRDGGTEPNDTETFRPGGGDMRNNWRSELYKYKVVEIKPLGVAPTTAKRRVV
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 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 (00:07:23)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b4db21bfd74e19f/tmp/folded.pdb (00:07:23)
[INFO] Main: Simulation completed successfully. (00:10:09)
|
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 | A | A | 0.6276 | |
| 2 | V | A | 1.4238 | |
| 3 | G | A | 0.0642 | |
| 4 | N | A | -0.8010 | |
| 5 | L | A | 0.6935 | |
| 6 | W | A | 0.8076 | |
| 7 | V | A | 2.5692 | |
| 8 | T | A | 2.1007 | |
| 9 | V | A | 3.8119 | |
| 10 | Y | A | 3.1811 | |
| 11 | Y | A | 2.4501 | |
| 12 | G | A | 0.7827 | |
| 13 | V | A | 1.4384 | |
| 14 | P | A | 0.5778 | |
| 15 | V | A | 0.6795 | |
| 16 | W | A | -0.7201 | |
| 17 | K | A | -2.4436 | |
| 18 | E | A | -2.8061 | |
| 19 | A | A | -1.6393 | |
| 20 | T | A | -1.1561 | |
| 21 | T | A | -0.3077 | |
| 22 | T | A | -0.1092 | |
| 23 | L | A | 0.0000 | |
| 24 | F | A | 1.0924 | |
| 25 | C | A | 0.7897 | |
| 26 | A | A | 0.0000 | |
| 27 | S | A | -1.0142 | |
| 28 | D | A | -2.2849 | |
| 29 | A | A | -1.5244 | |
| 30 | K | A | -2.1490 | |
| 31 | A | A | -1.0963 | |
| 32 | Y | A | -0.4925 | |
| 33 | D | A | -1.5578 | |
| 34 | T | A | -0.9651 | |
| 35 | E | A | -1.0034 | |
| 36 | V | A | 0.4492 | |
| 37 | H | A | -0.1975 | |
| 38 | N | A | 0.0000 | |
| 39 | V | A | 0.0000 | |
| 40 | W | A | 0.0000 | |
| 41 | A | A | -0.2911 | |
| 42 | T | A | -0.0492 | |
| 43 | H | A | -0.5949 | |
| 44 | A | A | 0.0246 | |
| 45 | C | A | 0.4540 | |
| 46 | V | A | 0.8068 | |
| 47 | P | A | -0.7010 | |
| 48 | A | A | -1.4555 | |
| 49 | D | A | -2.8270 | |
| 50 | P | A | -2.2003 | |
| 51 | N | A | -2.5835 | |
| 52 | P | A | -2.5506 | |
| 53 | Q | A | -2.4254 | |
| 54 | E | A | -1.6059 | |
| 55 | M | A | 0.5308 | |
| 56 | V | A | 0.9659 | |
| 57 | L | A | -0.3507 | |
| 58 | E | A | -2.0056 | |
| 59 | N | A | -2.1725 | |
| 60 | V | A | -1.2370 | |
| 61 | T | A | -1.5670 | |
| 62 | E | A | -1.4833 | |
| 63 | N | A | -2.0458 | |
| 64 | F | A | 0.0000 | |
| 65 | N | A | -2.1815 | |
| 66 | M | A | 0.0000 | |
| 67 | W | A | 0.0000 | |
| 68 | K | A | -2.7094 | |
| 69 | N | A | -2.1866 | |
| 70 | E | A | -2.5655 | |
| 71 | M | A | 0.0000 | |
| 72 | V | A | 0.0000 | |
| 73 | N | A | -2.1613 | |
| 74 | Q | A | -1.6369 | |
| 75 | M | A | 0.0000 | |
| 76 | Q | A | -1.7184 | |
| 77 | E | A | -2.2255 | |
| 78 | D | A | -1.2728 | |
| 79 | V | A | 0.0000 | |
| 80 | I | A | -0.5566 | |
| 81 | S | A | -0.9782 | |
| 82 | L | A | -0.7324 | |
| 83 | W | A | 0.0000 | |
| 84 | D | A | -1.5706 | |
| 85 | Q | A | -1.8005 | |
| 86 | S | A | 0.0000 | |
| 87 | L | A | 0.0000 | |
| 88 | K | A | -2.3448 | |
| 89 | P | A | -1.3113 | |
| 90 | C | A | -0.8418 | |
| 91 | V | A | -0.6497 | |
| 92 | K | A | -1.2549 | |
| 93 | L | A | 0.0000 | |
| 94 | T | A | -0.1989 | |
| 95 | P | A | -0.2029 | |
| 96 | L | A | 0.0000 | |
| 97 | C | A | 0.3290 | |
| 98 | V | A | 0.2603 | |
| 99 | T | A | 0.2441 | |
| 100 | L | A | 0.0000 | |
| 101 | E | A | -0.4830 | |
| 102 | C | A | 0.0000 | |
| 103 | R | A | -1.7278 | |
| 104 | N | A | -2.0046 | |
| 105 | V | A | 0.0000 | |
| 106 | S | A | -1.0441 | |
| 107 | S | A | -1.5885 | |
| 108 | N | A | -2.0784 | |
| 109 | S | A | -2.2614 | |
| 110 | N | A | -2.4384 | |
| 111 | D | A | -2.4117 | |
| 112 | T | A | -1.0975 | |
| 113 | Y | A | -0.2384 | |
| 114 | H | A | -1.7949 | |
| 115 | E | A | -2.5215 | |
| 116 | T | A | -1.9701 | |
| 117 | Y | A | -2.0119 | |
| 118 | H | A | -2.7309 | |
| 119 | E | A | -3.1746 | |
| 120 | S | A | 0.0000 | |
| 121 | M | A | -1.6156 | |
| 122 | K | A | -2.1045 | |
| 123 | E | A | -1.6714 | |
| 124 | M | A | 0.0000 | |
| 125 | K | A | -1.3079 | |
| 126 | N | A | -1.0937 | |
| 127 | C | A | 0.0000 | |
| 128 | S | A | 0.0000 | |
| 129 | F | A | 0.0000 | |
| 130 | N | A | -1.8839 | |
| 131 | A | A | 0.0000 | |
| 132 | T | A | -2.2215 | |
| 133 | T | A | -1.6473 | |
| 134 | V | A | 0.3366 | |
| 135 | V | A | -0.5009 | |
| 136 | R | A | -2.6735 | |
| 137 | D | A | -3.3914 | |
| 138 | R | A | -3.7809 | |
| 139 | K | A | -3.7781 | |
| 140 | Q | A | -2.7989 | |
| 141 | T | A | -1.0991 | |
| 142 | V | A | -0.2557 | |
| 143 | Y | A | 0.4891 | |
| 144 | A | A | 0.0000 | |
| 145 | L | A | 0.0000 | |
| 146 | F | A | 0.0000 | |
| 147 | Y | A | 0.0000 | |
| 148 | R | A | -1.2431 | |
| 149 | L | A | -0.2589 | |
| 150 | D | A | 0.0000 | |
| 151 | I | A | 0.0000 | |
| 152 | V | A | 0.7724 | |
| 153 | P | A | 0.1372 | |
| 154 | L | A | 0.7190 | |
| 155 | T | A | -0.7252 | |
| 156 | K | A | -2.5063 | |
| 157 | K | A | -2.8360 | |
| 158 | N | A | -2.3639 | |
| 159 | Y | A | -1.2419 | |
| 160 | S | A | -1.5850 | |
| 161 | E | A | -2.7216 | |
| 162 | N | A | -2.3976 | |
| 163 | S | A | -1.3448 | |
| 164 | S | A | -0.9797 | |
| 165 | E | A | -0.6991 | |
| 166 | Y | A | 0.9287 | |
| 167 | Y | A | 0.0000 | |
| 168 | R | A | 0.3611 | |
| 169 | L | A | 0.0000 | |
| 170 | I | A | 0.3225 | |
| 171 | N | A | -0.5139 | |
| 172 | C | A | -0.2953 | |
| 173 | N | A | -1.2084 | |
| 174 | T | A | -0.5548 | |
| 175 | S | A | -0.8222 | |
| 176 | A | A | -0.7339 | |
| 177 | I | A | 0.0000 | |
| 178 | T | A | 0.0000 | |
| 179 | Q | A | 0.0000 | |
| 180 | A | A | 0.0000 | |
| 181 | C | A | -0.6398 | |
| 182 | P | A | -0.8367 | |
| 183 | K | A | -1.6724 | |
| 184 | V | A | -0.7953 | |
| 185 | T | A | -1.0656 | |
| 186 | F | A | 0.0000 | |
| 187 | D | A | -1.5047 | |
| 188 | P | A | -1.0127 | |
| 189 | I | A | 0.0000 | |
| 190 | P | A | -0.8690 | |
| 191 | I | A | 0.0000 | |
| 192 | H | A | -0.6227 | |
| 193 | Y | A | 0.0000 | |
| 194 | C | A | 0.0000 | |
| 195 | T | A | 0.0000 | |
| 196 | P | A | -0.1644 | |
| 197 | A | A | -0.2551 | |
| 198 | G | A | -0.4088 | |
| 199 | Y | A | -0.6677 | |
| 200 | A | A | -0.4568 | |
| 201 | I | A | 0.0000 | |
| 202 | L | A | 0.0000 | |
| 203 | K | A | -0.6196 | |
| 204 | C | A | 0.0000 | |
| 205 | N | A | -1.7123 | |
| 206 | D | A | -1.9698 | |
| 207 | K | A | -2.2910 | |
| 208 | I | A | -0.0020 | |
| 209 | F | A | 0.0000 | |
| 210 | N | A | -1.2123 | |
| 211 | G | A | 0.0000 | |
| 212 | T | A | -1.5087 | |
| 213 | G | A | -1.2087 | |
| 214 | P | A | -1.4605 | |
| 215 | C | A | 0.0000 | |
| 216 | H | A | -2.4742 | |
| 217 | N | A | -2.5114 | |
| 218 | V | A | 0.0000 | |
| 219 | S | A | 0.0000 | |
| 220 | T | A | -0.0566 | |
| 221 | V | A | -0.9220 | |
| 222 | Q | A | -1.6700 | |
| 223 | C | A | -1.1104 | |
| 224 | T | A | 0.0000 | |
| 225 | H | A | -0.5452 | |
| 226 | G | A | -0.8094 | |
| 227 | I | A | 0.0000 | |
| 228 | K | A | -1.1230 | |
| 229 | P | A | 0.0000 | |
| 230 | V | A | -0.2714 | |
| 231 | V | A | 0.0455 | |
| 232 | S | A | 0.0000 | |
| 233 | T | A | 0.0000 | |
| 234 | Q | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | L | A | 0.0000 | |
| 237 | L | A | 0.0000 | |
| 238 | N | A | -1.0636 | |
| 239 | G | A | -0.4145 | |
| 240 | S | A | -0.3438 | |
| 241 | L | A | -0.2396 | |
| 242 | A | A | 0.0000 | |
| 243 | E | A | -2.7302 | |
| 244 | G | A | -2.2157 | |
| 245 | E | A | -2.3903 | |
| 246 | I | A | 0.0000 | |
| 247 | I | A | 0.0000 | |
| 248 | I | A | 0.0000 | |
| 249 | R | A | 0.0000 | |
| 250 | S | A | -1.3638 | |
| 251 | E | A | -2.6323 | |
| 252 | N | A | -1.6608 | |
| 253 | L | A | -0.8248 | |
| 254 | T | A | -0.8197 | |
| 255 | N | A | -0.9594 | |
| 256 | N | A | -0.4067 | |
| 257 | V | A | 0.9807 | |
| 258 | K | A | -0.4133 | |
| 259 | T | A | -0.3903 | |
| 260 | I | A | 0.0000 | |
| 261 | I | A | 0.0000 | |
| 262 | V | A | 0.0000 | |
| 263 | H | A | 0.0000 | |
| 264 | L | A | 0.0000 | |
| 265 | N | A | -1.5827 | |
| 266 | Q | A | -2.0685 | |
| 267 | S | A | -1.4637 | |
| 268 | V | A | 0.0000 | |
| 269 | E | A | -2.8007 | |
| 270 | I | A | 0.0000 | |
| 271 | V | A | -0.8922 | |
| 272 | C | A | 0.0000 | |
| 273 | T | A | -0.5212 | |
| 274 | R | A | 0.0000 | |
| 275 | P | A | -1.3969 | |
| 276 | G | A | 0.0000 | |
| 277 | N | A | -1.3588 | |
| 278 | N | A | 0.0000 | |
| 279 | T | A | -1.3418 | |
| 280 | R | A | -1.5908 | |
| 281 | K | A | -1.4219 | |
| 282 | S | A | -1.0580 | |
| 283 | I | A | 0.0000 | |
| 284 | R | A | -1.8385 | |
| 285 | I | A | 0.0000 | |
| 286 | G | A | 0.0000 | |
| 287 | P | A | -0.4028 | |
| 288 | G | A | -0.8007 | |
| 289 | Q | A | -1.0874 | |
| 290 | T | A | -1.2302 | |
| 291 | F | A | 0.0000 | |
| 292 | Y | A | -0.4371 | |
| 293 | A | A | 0.0000 | |
| 294 | T | A | 0.0000 | |
| 295 | G | A | -1.1924 | |
| 296 | D | A | -1.5064 | |
| 297 | I | A | -0.3929 | |
| 298 | I | A | 1.0236 | |
| 299 | G | A | -0.4768 | |
| 300 | D | A | -1.3328 | |
| 301 | I | A | -1.1841 | |
| 302 | R | A | -2.5042 | |
| 303 | Q | A | -1.7592 | |
| 304 | A | A | 0.0000 | |
| 305 | H | A | -0.8729 | |
| 306 | C | A | 0.0000 | |
| 307 | N | A | -0.3229 | |
| 308 | I | A | 0.0000 | |
| 309 | S | A | -0.7091 | |
| 310 | E | A | -1.1078 | |
| 311 | D | A | -2.2733 | |
| 312 | K | A | -2.8346 | |
| 313 | W | A | 0.0000 | |
| 314 | N | A | -1.8550 | |
| 315 | E | A | -2.2168 | |
| 316 | T | A | 0.0000 | |
| 317 | L | A | 0.0000 | |
| 318 | Q | A | -1.5959 | |
| 319 | R | A | -1.3252 | |
| 320 | V | A | 0.0000 | |
| 321 | S | A | 0.0000 | |
| 322 | K | A | -1.9619 | |
| 323 | K | A | -1.9127 | |
| 324 | L | A | 0.0000 | |
| 325 | A | A | -2.4219 | |
| 326 | E | A | -3.1567 | |
| 327 | H | A | -2.4632 | |
| 328 | F | A | 0.0000 | |
| 329 | Q | A | -2.9765 | |
| 330 | N | A | -2.8687 | |
| 331 | K | A | -2.8984 | |
| 332 | T | A | -1.7512 | |
| 333 | I | A | 0.0000 | |
| 334 | K | A | -1.1076 | |
| 335 | F | A | 0.0000 | |
| 336 | A | A | -0.9570 | |
| 337 | S | A | -0.8489 | |
| 338 | S | A | -0.4467 | |
| 339 | S | A | -0.7690 | |
| 340 | G | A | -0.9815 | |
| 341 | G | A | -1.3126 | |
| 342 | D | A | -1.6658 | |
| 343 | L | A | -0.6509 | |
| 344 | E | A | -0.7292 | |
| 345 | V | A | -0.3574 | |
| 346 | T | A | -0.6931 | |
| 347 | T | A | 0.0000 | |
| 348 | H | A | 0.0000 | |
| 349 | S | A | 0.0000 | |
| 350 | F | A | 0.0000 | |
| 351 | N | A | -0.8843 | |
| 352 | C | A | 0.0000 | |
| 353 | R | A | -2.0706 | |
| 354 | G | A | -1.0915 | |
| 355 | E | A | 0.0000 | |
| 356 | F | A | 0.0000 | |
| 357 | F | A | 0.0000 | |
| 358 | Y | A | 0.0000 | |
| 359 | C | A | 0.0000 | |
| 360 | N | A | -1.2781 | |
| 361 | T | A | 0.0000 | |
| 362 | S | A | -0.9824 | |
| 363 | G | A | -1.0354 | |
| 364 | L | A | 0.0000 | |
| 365 | F | A | 0.0000 | |
| 366 | N | A | -1.6291 | |
| 367 | G | A | -1.0150 | |
| 368 | T | A | -0.6719 | |
| 369 | Y | A | -0.8054 | |
| 370 | T | A | -0.9255 | |
| 371 | P | A | -1.4161 | |
| 372 | N | A | -1.7881 | |
| 373 | G | A | -1.4424 | |
| 374 | T | A | -1.6097 | |
| 375 | K | A | -2.6695 | |
| 376 | S | A | -2.2604 | |
| 377 | N | A | -2.2819 | |
| 378 | S | A | -1.3099 | |
| 379 | S | A | -0.6149 | |
| 380 | S | A | 0.3065 | |
| 381 | I | A | 1.3161 | |
| 382 | I | A | 0.6090 | |
| 383 | T | A | 0.0857 | |
| 384 | I | A | 0.0000 | |
| 385 | P | A | -0.9546 | |
| 386 | C | A | 0.0000 | |
| 387 | R | A | -1.3475 | |
| 388 | I | A | 0.0000 | |
| 389 | K | A | -0.4813 | |
| 390 | Q | A | 0.0000 | |
| 391 | I | A | 0.0000 | |
| 392 | I | A | 0.0000 | |
| 393 | N | A | -1.3250 | |
| 394 | M | A | -0.8731 | |
| 395 | W | A | -1.1123 | |
| 396 | Q | A | -2.0044 | |
| 397 | E | A | -1.9406 | |
| 398 | V | A | 0.0167 | |
| 399 | G | A | -0.9952 | |
| 400 | R | A | -2.1948 | |
| 401 | A | A | 0.0000 | |
| 402 | M | A | 0.0000 | |
| 403 | Y | A | 0.0000 | |
| 404 | A | A | 0.0000 | |
| 405 | P | A | -0.1030 | |
| 406 | P | A | 0.0000 | |
| 407 | I | A | -0.9345 | |
| 408 | K | A | -2.0812 | |
| 409 | G | A | -1.3981 | |
| 410 | N | A | -1.8236 | |
| 411 | I | A | 0.0000 | |
| 412 | T | A | -0.8697 | |
| 413 | C | A | -1.0242 | |
| 414 | K | A | -2.0748 | |
| 415 | S | A | 0.0000 | |
| 416 | N | A | -1.9615 | |
| 417 | I | A | 0.0000 | |
| 418 | T | A | 0.0000 | |
| 419 | G | A | 0.0000 | |
| 420 | L | A | 0.0000 | |
| 421 | L | A | 0.0000 | |
| 422 | L | A | 0.0000 | |
| 423 | V | A | 0.2014 | |
| 424 | R | A | -0.4860 | |
| 425 | D | A | -0.8510 | |
| 426 | G | A | -0.9360 | |
| 427 | G | A | -1.0858 | |
| 428 | T | A | -1.2832 | |
| 429 | E | A | -1.7497 | |
| 430 | P | A | -1.7096 | |
| 431 | N | A | -2.5189 | |
| 432 | D | A | -3.2478 | |
| 433 | T | A | -2.0718 | |
| 434 | E | A | 0.0000 | |
| 435 | T | A | 0.0000 | |
| 436 | F | A | 0.0000 | |
| 437 | R | A | -0.6845 | |
| 438 | P | A | 0.0000 | |
| 439 | G | A | 0.0000 | |
| 440 | G | A | -0.3599 | |
| 441 | G | A | -1.0915 | |
| 442 | D | A | -1.1054 | |
| 443 | M | A | 0.0000 | |
| 444 | R | A | -1.4792 | |
| 445 | N | A | 0.0000 | |
| 446 | N | A | 0.0000 | |
| 447 | W | A | 0.0000 | |
| 448 | R | A | -0.7212 | |
| 449 | S | A | 0.0000 | |
| 450 | E | A | 0.0000 | |
| 451 | L | A | 0.0000 | |
| 452 | Y | A | 0.0000 | |
| 453 | K | A | -0.8697 | |
| 454 | Y | A | 0.0000 | |
| 455 | K | A | -1.3738 | |
| 456 | V | A | 0.0000 | |
| 457 | V | A | 0.0000 | |
| 458 | E | A | -1.3244 | |
| 459 | I | A | -0.2622 | |
| 460 | K | A | -0.2380 | |
| 461 | P | A | 0.8404 | |
| 462 | L | A | 2.4927 | |
| 463 | G | A | 2.4812 | |
| 464 | V | A | 3.4697 | |
| 465 | A | A | 1.9738 | |
| 466 | P | A | 1.3272 | |
| 467 | T | A | 0.6232 | |
| 468 | T | A | -0.0364 | |
| 469 | A | A | -1.0725 | |
| 470 | K | A | -2.4435 | |
| 471 | R | A | -2.6092 | |
| 472 | R | A | -1.8191 | |
| 473 | V | A | 1.0312 | |
| 474 | V | A | 1.8903 |
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 | -0.609 | 3.9661 | View | CSV | PDB |
| 4.5 | -0.6655 | 3.9661 | View | CSV | PDB |
| 5.0 | -0.7332 | 3.9661 | View | CSV | PDB |
| 5.5 | -0.7981 | 3.9661 | View | CSV | PDB |
| 6.0 | -0.8456 | 3.9661 | View | CSV | PDB |
| 6.5 | -0.8657 | 3.9661 | View | CSV | PDB |
| 7.0 | -0.8591 | 3.9661 | View | CSV | PDB |
| 7.5 | -0.8351 | 3.9661 | View | CSV | PDB |
| 8.0 | -0.8017 | 3.966 | View | CSV | PDB |
| 8.5 | -0.7617 | 3.9658 | View | CSV | PDB |
| 9.0 | -0.7145 | 3.9652 | 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