| Chain sequence(s) |
A: MASTHQSSTEPSSTGKSEETKKDASQGSGQDSKNVTVTKGTGSSATSAAIVKTGGSQGKDSSTTAGSSSTQGQKFSTTPTDPKTFSSDQKEKSKSPAKEVPSGGDSKSQGDTKSQSDAKSSGQSQGQSKDSGKSSSDSSKSHSVIGAVKDVVAGAKDVAGKAVEDAPSIMHTAVDAVKNAATTVKDVASSAASTVAEKVVDAYHSVVGDKTDDKKEGEHSGDKKDDSKAGSGSGQGGDNKKSEGETSGQAESSSGNEGAAPAKGRGRGRPPAAAKGVAKGAAKGAAASKGAKSGAESSKGGEQSSGDIEMADASSKGGSDQRDSAATVGEGGASGSEGGAKKGRGRGAGKKADAGDTSAEPPRRSSRLTSSGTGAGSAPAAAKGGAKRAASSSSTPSNAKKQATGGAGKAAATKATAAKSAASKAPQNGAGAKKKGGKAGGRKRK
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 5 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] (00:00:00)
[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 partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:02:42)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fbb49ec6071bc7c/tmp/folded.pdb (00:02:42)
[INFO] Main: Simulation completed successfully. (00:05:03)
|
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 | 1.0638 | |
| 2 | A | A | 0.1935 | |
| 3 | S | A | -0.2113 | |
| 4 | T | A | -0.2912 | |
| 5 | H | A | -1.2271 | |
| 6 | Q | A | -1.4224 | |
| 7 | S | A | -0.4716 | |
| 8 | S | A | -0.2648 | |
| 9 | T | A | -0.4460 | |
| 10 | E | A | -1.8941 | |
| 11 | P | A | -0.7290 | |
| 12 | S | A | -0.3081 | |
| 13 | S | A | -0.2757 | |
| 14 | T | A | -0.1931 | |
| 15 | G | A | -0.8188 | |
| 16 | K | A | -1.8361 | |
| 17 | S | A | -0.9499 | |
| 18 | E | A | -2.2262 | |
| 19 | E | A | -2.1958 | |
| 20 | T | A | -0.8490 | |
| 21 | K | A | -2.0142 | |
| 22 | K | A | -2.3586 | |
| 23 | D | A | -2.1194 | |
| 24 | A | A | -0.3615 | |
| 25 | S | A | -0.4150 | |
| 26 | Q | A | -1.3213 | |
| 27 | G | A | -0.7232 | |
| 28 | S | A | -0.3833 | |
| 29 | G | A | -0.7289 | |
| 30 | Q | A | -1.6224 | |
| 31 | D | A | -2.0552 | |
| 32 | S | A | -0.8565 | |
| 33 | K | A | -1.9966 | |
| 34 | N | A | -1.2924 | |
| 35 | V | A | 1.5258 | |
| 36 | T | A | 0.5804 | |
| 37 | V | A | 1.7469 | |
| 38 | T | A | -0.0515 | |
| 39 | K | A | -1.8293 | |
| 40 | G | A | -0.9043 | |
| 41 | T | A | -0.2667 | |
| 42 | G | A | -0.5219 | |
| 43 | S | A | -0.3364 | |
| 44 | S | A | -0.2410 | |
| 45 | A | A | 0.0031 | |
| 46 | T | A | -0.0973 | |
| 47 | S | A | -0.2151 | |
| 48 | A | A | 0.0302 | |
| 49 | A | A | 0.4364 | |
| 50 | I | A | 2.3466 | |
| 51 | V | A | 1.8286 | |
| 52 | K | A | -1.3884 | |
| 53 | T | A | -0.4704 | |
| 54 | G | A | -0.5678 | |
| 55 | G | A | -0.5933 | |
| 56 | S | A | -0.5190 | |
| 57 | Q | A | -1.3231 | |
| 58 | G | A | -1.0015 | |
| 59 | K | A | -2.1138 | |
| 60 | D | A | -2.1512 | |
| 61 | S | A | -0.6788 | |
| 62 | S | A | -0.2652 | |
| 63 | T | A | -0.1266 | |
| 64 | T | A | -0.0753 | |
| 65 | A | A | -0.0397 | |
| 66 | G | A | -0.4947 | |
| 67 | S | A | -0.3408 | |
| 68 | S | A | -0.2946 | |
| 69 | S | A | -0.2696 | |
| 70 | T | A | -0.3381 | |
| 71 | Q | A | -1.2976 | |
| 72 | G | A | -0.9129 | |
| 73 | Q | A | -1.5936 | |
| 74 | K | A | -1.5594 | |
| 75 | F | A | 1.5891 | |
| 76 | S | A | 0.1267 | |
| 77 | T | A | -0.1227 | |
| 78 | T | A | -0.1294 | |
| 79 | P | A | -0.2804 | |
| 80 | T | A | -0.4383 | |
| 81 | D | A | -1.8479 | |
| 82 | P | A | -0.8868 | |
| 83 | K | A | -1.7596 | |
| 84 | T | A | -0.0279 | |
| 85 | F | A | 1.8887 | |
| 86 | S | A | 0.1061 | |
| 87 | S | A | -0.5844 | |
| 88 | D | A | -2.0603 | |
| 89 | Q | A | -1.8579 | |
| 90 | K | A | -2.2470 | |
| 91 | E | A | -2.4881 | |
| 92 | K | A | -2.1289 | |
| 93 | S | A | -0.9427 | |
| 94 | K | A | -1.7903 | |
| 95 | S | A | -0.5713 | |
| 96 | P | A | -0.2872 | |
| 97 | A | A | -0.3085 | |
| 98 | K | A | -2.0363 | |
| 99 | E | A | -1.8208 | |
| 100 | V | A | 1.3887 | |
| 101 | P | A | 0.0691 | |
| 102 | S | A | -0.3573 | |
| 103 | G | A | -0.5954 | |
| 104 | G | A | -0.8791 | |
| 105 | D | A | -1.9135 | |
| 106 | S | A | -0.8513 | |
| 107 | K | A | -1.7789 | |
| 108 | S | A | -0.7497 | |
| 109 | Q | A | -1.3221 | |
| 110 | G | A | -1.0126 | |
| 111 | D | A | -1.8882 | |
| 112 | T | A | -0.7213 | |
| 113 | K | A | -1.7531 | |
| 114 | S | A | -0.7546 | |
| 115 | Q | A | -1.2772 | |
| 116 | S | A | -0.7632 | |
| 117 | D | A | -1.8179 | |
| 118 | A | A | -0.5924 | |
| 119 | K | A | -1.7368 | |
| 120 | S | A | -0.6359 | |
| 121 | S | A | -0.3668 | |
| 122 | G | A | -0.7409 | |
| 123 | Q | A | -1.3238 | |
| 124 | S | A | -0.6497 | |
| 125 | Q | A | -1.3509 | |
| 126 | G | A | -0.9766 | |
| 127 | Q | A | -1.3277 | |
| 128 | S | A | -0.7797 | |
| 129 | K | A | -2.0942 | |
| 130 | D | A | -2.1658 | |
| 131 | S | A | -0.6291 | |
| 132 | G | A | -0.8141 | |
| 133 | K | A | -1.8242 | |
| 134 | S | A | -0.5670 | |
| 135 | S | A | -0.2911 | |
| 136 | S | A | -0.5826 | |
| 137 | D | A | -1.8662 | |
| 138 | S | A | -0.5664 | |
| 139 | S | A | -0.5604 | |
| 140 | K | A | -1.7772 | |
| 141 | S | A | -0.7049 | |
| 142 | H | A | -1.0630 | |
| 143 | S | A | -0.0434 | |
| 144 | V | A | 2.1022 | |
| 145 | I | A | 2.3004 | |
| 146 | G | A | 0.1923 | |
| 147 | A | A | 0.1206 | |
| 148 | V | A | 0.3325 | |
| 149 | K | A | -1.9115 | |
| 150 | D | A | -1.7804 | |
| 151 | V | A | 1.6175 | |
| 152 | V | A | 1.2433 | |
| 153 | A | A | 0.1732 | |
| 154 | G | A | -0.2616 | |
| 155 | A | A | -0.3260 | |
| 156 | K | A | -2.0169 | |
| 157 | D | A | -1.7772 | |
| 158 | V | A | 1.4551 | |
| 159 | A | A | 0.2863 | |
| 160 | G | A | -0.5993 | |
| 161 | K | A | -1.7520 | |
| 162 | A | A | 0.0152 | |
| 163 | V | A | 1.4465 | |
| 164 | E | A | -1.8240 | |
| 165 | D | A | -2.1076 | |
| 166 | A | A | -0.3076 | |
| 167 | P | A | -0.2825 | |
| 168 | S | A | -0.1399 | |
| 169 | I | A | 0.7388 | |
| 170 | M | A | 0.5934 | |
| 171 | H | A | -0.8857 | |
| 172 | T | A | -0.2482 | |
| 173 | A | A | 0.1980 | |
| 174 | V | A | 0.5969 | |
| 175 | D | A | -1.8235 | |
| 176 | A | A | 0.0350 | |
| 177 | V | A | 1.5533 | |
| 178 | K | A | -1.7955 | |
| 179 | N | A | -1.5769 | |
| 180 | A | A | -0.0213 | |
| 181 | A | A | -0.1604 | |
| 182 | T | A | -0.2489 | |
| 183 | T | A | -0.0927 | |
| 184 | V | A | 0.6301 | |
| 185 | K | A | -1.8600 | |
| 186 | D | A | -1.9282 | |
| 187 | V | A | 0.6734 | |
| 188 | A | A | 0.1926 | |
| 189 | S | A | -0.2239 | |
| 190 | S | A | -0.1926 | |
| 191 | A | A | 0.0066 | |
| 192 | A | A | 0.0209 | |
| 193 | S | A | -0.1053 | |
| 194 | T | A | 0.2611 | |
| 195 | V | A | 1.7738 | |
| 196 | A | A | 0.0275 | |
| 197 | E | A | -2.1174 | |
| 198 | K | A | -1.8931 | |
| 199 | V | A | 1.7072 | |
| 200 | V | A | 1.4268 | |
| 201 | D | A | -1.7219 | |
| 202 | A | A | 0.0954 | |
| 203 | Y | A | 1.1135 | |
| 204 | H | A | -0.8028 | |
| 205 | S | A | -0.0669 | |
| 206 | V | A | 1.9602 | |
| 207 | V | A | 1.5080 | |
| 208 | G | A | -0.4940 | |
| 209 | D | A | -2.1603 | |
| 210 | K | A | -2.0280 | |
| 211 | T | A | -0.6951 | |
| 212 | D | A | -2.1149 | |
| 213 | D | A | -2.4053 | |
| 214 | K | A | -2.3201 | |
| 215 | K | A | -2.4382 | |
| 216 | E | A | -2.3145 | |
| 217 | G | A | -1.1359 | |
| 218 | E | A | -2.0918 | |
| 219 | H | A | -1.3732 | |
| 220 | S | A | -0.4847 | |
| 221 | G | A | -0.8310 | |
| 222 | D | A | -2.1819 | |
| 223 | K | A | -2.3399 | |
| 224 | K | A | -2.3536 | |
| 225 | D | A | -2.4430 | |
| 226 | D | A | -2.1646 | |
| 227 | S | A | -0.9286 | |
| 228 | K | A | -1.7321 | |
| 229 | A | A | -0.3460 | |
| 230 | G | A | -0.4942 | |
| 231 | S | A | -0.3818 | |
| 232 | G | A | -0.5436 | |
| 233 | S | A | -0.3819 | |
| 234 | G | A | -0.7222 | |
| 235 | Q | A | -1.3658 | |
| 236 | G | A | -0.7997 | |
| 237 | G | A | -0.9128 | |
| 238 | D | A | -2.1126 | |
| 239 | N | A | -1.9225 | |
| 240 | K | A | -2.2674 | |
| 241 | K | A | -2.0731 | |
| 242 | S | A | -0.9306 | |
| 243 | E | A | -1.9473 | |
| 244 | G | A | -1.1729 | |
| 245 | E | A | -1.9347 | |
| 246 | T | A | -0.5187 | |
| 247 | S | A | -0.3145 | |
| 248 | G | A | -0.7275 | |
| 249 | Q | A | -1.2737 | |
| 250 | A | A | -0.4958 | |
| 251 | E | A | -1.8493 | |
| 252 | S | A | -0.5955 | |
| 253 | S | A | -0.2901 | |
| 254 | S | A | -0.3691 | |
| 255 | G | A | -0.7626 | |
| 256 | N | A | -1.6911 | |
| 257 | E | A | -2.1340 | |
| 258 | G | A | -0.7824 | |
| 259 | A | A | -0.0161 | |
| 260 | A | A | 0.0219 | |
| 261 | P | A | -0.2336 | |
| 262 | A | A | -0.2932 | |
| 263 | K | A | -1.7736 | |
| 264 | G | A | -1.1023 | |
| 265 | R | A | -2.0112 | |
| 266 | G | A | -1.1291 | |
| 267 | R | A | -2.0117 | |
| 268 | G | A | -1.1281 | |
| 269 | R | A | -1.9729 | |
| 270 | P | A | -0.6282 | |
| 271 | P | A | -0.2894 | |
| 272 | A | A | 0.0226 | |
| 273 | A | A | 0.0806 | |
| 274 | A | A | -0.2827 | |
| 275 | K | A | -1.7724 | |
| 276 | G | A | -0.4599 | |
| 277 | V | A | 1.7004 | |
| 278 | A | A | 0.0010 | |
| 279 | K | A | -1.7702 | |
| 280 | G | A | -0.7550 | |
| 281 | A | A | -0.0420 | |
| 282 | A | A | -0.2647 | |
| 283 | K | A | -1.7720 | |
| 284 | G | A | -0.7585 | |
| 285 | A | A | -0.0272 | |
| 286 | A | A | 0.0824 | |
| 287 | A | A | 0.0169 | |
| 288 | S | A | -0.4980 | |
| 289 | K | A | -1.8228 | |
| 290 | G | A | -0.7673 | |
| 291 | A | A | -0.3802 | |
| 292 | K | A | -1.7367 | |
| 293 | S | A | -0.6867 | |
| 294 | G | A | -0.4912 | |
| 295 | A | A | -0.4021 | |
| 296 | E | A | -1.8573 | |
| 297 | S | A | -0.6697 | |
| 298 | S | A | -0.5787 | |
| 299 | K | A | -1.8327 | |
| 300 | G | A | -0.8845 | |
| 301 | G | A | -0.9533 | |
| 302 | E | A | -2.1452 | |
| 303 | Q | A | -1.5830 | |
| 304 | S | A | -0.5195 | |
| 305 | S | A | -0.3361 | |
| 306 | G | A | -0.8324 | |
| 307 | D | A | -1.5112 | |
| 308 | I | A | 1.3442 | |
| 309 | E | A | -1.2428 | |
| 310 | M | A | 0.7267 | |
| 311 | A | A | -0.0735 | |
| 312 | D | A | -1.7680 | |
| 313 | A | A | -0.3069 | |
| 314 | S | A | -0.2408 | |
| 315 | S | A | -0.5636 | |
| 316 | K | A | -1.8247 | |
| 317 | G | A | -0.8979 | |
| 318 | G | A | -0.6241 | |
| 319 | S | A | -0.6370 | |
| 320 | D | A | -2.0494 | |
| 321 | Q | A | -1.8669 | |
| 322 | R | A | -2.3963 | |
| 323 | D | A | -2.1686 | |
| 324 | S | A | -0.5224 | |
| 325 | A | A | 0.0219 | |
| 326 | A | A | 0.0517 | |
| 327 | T | A | 0.2779 | |
| 328 | V | A | 1.6747 | |
| 329 | G | A | -0.5136 | |
| 330 | E | A | -2.0259 | |
| 331 | G | A | -0.9850 | |
| 332 | G | A | -0.5395 | |
| 333 | A | A | -0.0633 | |
| 334 | S | A | -0.3191 | |
| 335 | G | A | -0.5573 | |
| 336 | S | A | -0.6489 | |
| 337 | E | A | -1.9592 | |
| 338 | G | A | -0.9337 | |
| 339 | G | A | -0.5407 | |
| 340 | A | A | -0.3366 | |
| 341 | K | A | -2.0650 | |
| 342 | K | A | -2.1715 | |
| 343 | G | A | -1.1511 | |
| 344 | R | A | -2.0463 | |
| 345 | G | A | -1.2539 | |
| 346 | R | A | -2.0443 | |
| 347 | G | A | -0.9244 | |
| 348 | A | A | -0.1335 | |
| 349 | G | A | -0.8330 | |
| 350 | K | A | -2.1014 | |
| 351 | K | A | -1.9857 | |
| 352 | A | A | -0.6388 | |
| 353 | D | A | -1.7634 | |
| 354 | A | A | -0.4532 | |
| 355 | G | A | -0.8506 | |
| 356 | D | A | -1.9049 | |
| 357 | T | A | -0.4297 | |
| 358 | S | A | -0.2155 | |
| 359 | A | A | -0.3184 | |
| 360 | E | A | -1.8540 | |
| 361 | P | A | -0.6216 | |
| 362 | P | A | -0.6336 | |
| 363 | R | A | -2.2241 | |
| 364 | R | A | -2.2167 | |
| 365 | S | A | -0.5868 | |
| 366 | S | A | -0.5830 | |
| 367 | R | A | -1.6028 | |
| 368 | L | A | 1.2014 | |
| 369 | T | A | 0.1800 | |
| 370 | S | A | -0.2651 | |
| 371 | S | A | -0.3366 | |
| 372 | G | A | -0.5176 | |
| 373 | T | A | -0.2398 | |
| 374 | G | A | -0.4647 | |
| 375 | A | A | -0.1407 | |
| 376 | G | A | -0.5090 | |
| 377 | S | A | -0.3181 | |
| 378 | A | A | -0.0340 | |
| 379 | P | A | -0.2331 | |
| 380 | A | A | 0.0278 | |
| 381 | A | A | 0.0818 | |
| 382 | A | A | -0.2335 | |
| 383 | K | A | -1.7736 | |
| 384 | G | A | -0.8861 | |
| 385 | G | A | -0.5696 | |
| 386 | A | A | -0.3434 | |
| 387 | K | A | -2.0475 | |
| 388 | R | A | -2.1641 | |
| 389 | A | A | -0.2620 | |
| 390 | A | A | 0.0167 | |
| 391 | S | A | -0.2361 | |
| 392 | S | A | -0.3020 | |
| 393 | S | A | -0.3018 | |
| 394 | S | A | -0.2629 | |
| 395 | T | A | -0.1650 | |
| 396 | P | A | -0.3085 | |
| 397 | S | A | -0.4890 | |
| 398 | N | A | -1.3007 | |
| 399 | A | A | -0.5626 | |
| 400 | K | A | -1.9850 | |
| 401 | K | A | -2.2398 | |
| 402 | Q | A | -1.5286 | |
| 403 | A | A | -0.2119 | |
| 404 | T | A | -0.1443 | |
| 405 | G | A | -0.5630 | |
| 406 | G | A | -0.5368 | |
| 407 | A | A | -0.1295 | |
| 408 | G | A | -0.7738 | |
| 409 | K | A | -1.7739 | |
| 410 | A | A | -0.3172 | |
| 411 | A | A | 0.0822 | |
| 412 | A | A | 0.0541 | |
| 413 | T | A | -0.3661 | |
| 414 | K | A | -1.7001 | |
| 415 | A | A | -0.3307 | |
| 416 | T | A | -0.0454 | |
| 417 | A | A | 0.0539 | |
| 418 | A | A | -0.3037 | |
| 419 | K | A | -1.7254 | |
| 420 | S | A | -0.5037 | |
| 421 | A | A | 0.0174 | |
| 422 | A | A | 0.0282 | |
| 423 | S | A | -0.5176 | |
| 424 | K | A | -1.7287 | |
| 425 | A | A | -0.3025 | |
| 426 | P | A | -0.4635 | |
| 427 | Q | A | -1.4726 | |
| 428 | N | A | -1.5754 | |
| 429 | G | A | -0.6961 | |
| 430 | A | A | -0.1150 | |
| 431 | G | A | -0.4440 | |
| 432 | A | A | -0.3405 | |
| 433 | K | A | -1.9978 | |
| 434 | K | A | -2.3182 | |
| 435 | K | A | -2.1007 | |
| 436 | G | A | -0.8832 | |
| 437 | G | A | -0.8559 | |
| 438 | K | A | -1.7730 | |
| 439 | A | A | -0.3486 | |
| 440 | G | A | -0.5697 | |
| 441 | G | A | -0.9150 | |
| 442 | R | A | -2.2481 | |
| 443 | K | A | -2.3862 | |
| 444 | R | A | -2.4689 | |
| 445 | K | A | -2.0387 |
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 | -0.7773 | 4.0272 | View | CSV | PDB |
| 4.5 | -0.8191 | 4.0272 | View | CSV | PDB |
| 5.0 | -0.8677 | 4.0272 | View | CSV | PDB |
| 5.5 | -0.9102 | 4.0272 | View | CSV | PDB |
| 6.0 | -0.9329 | 4.0272 | View | CSV | PDB |
| 6.5 | -0.9286 | 4.0272 | View | CSV | PDB |
| 7.0 | -0.901 | 4.0272 | View | CSV | PDB |
| 7.5 | -0.8588 | 4.0272 | View | CSV | PDB |
| 8.0 | -0.8085 | 4.0272 | View | CSV | PDB |
| 8.5 | -0.7518 | 4.0272 | View | CSV | PDB |
| 9.0 | -0.6878 | 4.0272 | 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