| Chain sequence(s) |
A: MSEYIRVTEDENDEPIEIPSEDDGTVLLSTVTAQFPGACGLRYRNPVSQCMRGVRLVEGILHAPDAGWGNLVYVVNYPKDNKRKMDETDASSAVKVKRAVQKTSDLIVLGLPWKTTEQDLKEYFSTFGEVLMVQVKKDLKTGHSKGFGFVRFTEYETQVKVMSQRHMIDGRWCDCKLPNSKQSQDEPLRSRKVFVGRCTEDMTEDELREFFSQYGDVMDVFIPKPFRAFAFVTFADDQIAQSLCGEDLIIKGISVHISNAEPKHNSNRQLERSGRFGGNPGGFGNQGGFGNSRGGGAGLGNNQGSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSGPSGNNQNQGNMQREPNQAFGSGNNSYSGSNSGAAIGWGSASNAGSGSGFNGGFGSSMDSKSSGWGM
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] (00:00:13)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:13)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:13)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:13)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:16)
[INFO] FoldX: Starting FoldX energy minimization (00:00:16)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:23)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1da4622b2134272/tmp/folded.pdb (00:08:23)
[INFO] Main: Simulation completed successfully. (00:15:51)
|
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 | -0.8215 | |
| 2 | S | A | -1.5267 | |
| 3 | E | A | -2.0900 | |
| 4 | Y | A | -0.8030 | |
| 5 | I | A | 0.0000 | |
| 6 | R | A | -1.5897 | |
| 7 | V | A | 0.0000 | |
| 8 | T | A | 0.0000 | |
| 9 | E | A | -3.7407 | |
| 10 | D | A | -4.4927 | |
| 11 | E | A | -4.0342 | |
| 12 | N | A | -3.9718 | |
| 13 | D | A | -4.5255 | |
| 14 | E | A | -3.8763 | |
| 15 | P | A | -2.6281 | |
| 16 | I | A | -1.2132 | |
| 17 | E | A | -1.8943 | |
| 18 | I | A | 0.0000 | |
| 19 | P | A | -1.0813 | |
| 20 | S | A | 0.0000 | |
| 21 | E | A | -2.7219 | |
| 22 | D | A | -3.1450 | |
| 23 | D | A | -2.9541 | |
| 24 | G | A | -2.2289 | |
| 25 | T | A | -1.5339 | |
| 26 | V | A | 0.0000 | |
| 27 | L | A | 0.0000 | |
| 28 | L | A | 0.4190 | |
| 29 | S | A | 0.0000 | |
| 30 | T | A | -0.2192 | |
| 31 | V | A | 0.0000 | |
| 32 | T | A | -0.4683 | |
| 33 | A | A | -0.8480 | |
| 34 | Q | A | -1.2590 | |
| 35 | F | A | 0.0000 | |
| 36 | P | A | -0.0948 | |
| 37 | G | A | -0.4829 | |
| 38 | A | A | 0.0000 | |
| 39 | C | A | 0.2209 | |
| 40 | G | A | 0.0000 | |
| 41 | L | A | 0.0000 | |
| 42 | R | A | -1.8395 | |
| 43 | Y | A | 0.0000 | |
| 44 | R | A | -1.3137 | |
| 45 | N | A | -0.7819 | |
| 46 | P | A | 0.0877 | |
| 47 | V | A | 1.1736 | |
| 48 | S | A | 0.0427 | |
| 49 | Q | A | -1.0258 | |
| 50 | C | A | -0.2148 | |
| 51 | M | A | -1.0302 | |
| 52 | R | A | -2.0793 | |
| 53 | G | A | -1.9197 | |
| 54 | V | A | -1.5375 | |
| 55 | R | A | -1.3557 | |
| 56 | L | A | 0.3684 | |
| 57 | V | A | 0.8373 | |
| 58 | E | A | -1.0670 | |
| 59 | G | A | 0.0000 | |
| 60 | I | A | 0.1112 | |
| 61 | L | A | 0.0000 | |
| 62 | H | A | -1.0440 | |
| 63 | A | A | -1.2834 | |
| 64 | P | A | -1.4718 | |
| 65 | D | A | -1.9066 | |
| 66 | A | A | -1.0015 | |
| 67 | G | A | -1.0325 | |
| 68 | W | A | 0.0000 | |
| 69 | G | A | -1.1655 | |
| 70 | N | A | -1.4095 | |
| 71 | L | A | -0.4595 | |
| 72 | V | A | -0.7673 | |
| 73 | Y | A | 0.0000 | |
| 74 | V | A | 0.0000 | |
| 75 | V | A | 0.0000 | |
| 76 | N | A | -1.2826 | |
| 77 | Y | A | -1.0243 | |
| 78 | P | A | -1.4595 | |
| 79 | K | A | -3.0838 | |
| 80 | D | A | -3.8824 | |
| 81 | N | A | -3.6552 | |
| 82 | K | A | -3.8480 | |
| 83 | R | A | -3.2291 | |
| 84 | K | A | -3.5738 | |
| 85 | M | A | -2.3951 | |
| 86 | D | A | -3.0990 | |
| 87 | E | A | -3.2683 | |
| 88 | T | A | -2.6775 | |
| 89 | D | A | -2.7624 | |
| 90 | A | A | -2.0845 | |
| 91 | S | A | -1.7731 | |
| 92 | S | A | -1.3049 | |
| 93 | A | A | 0.0750 | |
| 94 | V | A | 0.6955 | |
| 95 | K | A | 0.4186 | |
| 96 | V | A | 1.4535 | |
| 97 | K | A | 0.3042 | |
| 98 | R | A | -0.2503 | |
| 99 | A | A | -0.4325 | |
| 100 | V | A | 0.1414 | |
| 101 | Q | A | -1.3152 | |
| 102 | K | A | -2.0840 | |
| 103 | T | A | -1.0804 | |
| 104 | S | A | -0.8723 | |
| 105 | D | A | -0.4459 | |
| 106 | L | A | 0.0000 | |
| 107 | I | A | 0.0000 | |
| 108 | V | A | 0.0000 | |
| 109 | L | A | 0.0000 | |
| 110 | G | A | -0.0466 | |
| 111 | L | A | 0.0000 | |
| 112 | P | A | 0.0000 | |
| 113 | W | A | -0.6339 | |
| 114 | K | A | -2.0916 | |
| 115 | T | A | 0.0000 | |
| 116 | T | A | -1.9637 | |
| 117 | E | A | -1.9441 | |
| 118 | Q | A | -2.7104 | |
| 119 | D | A | -2.9673 | |
| 120 | L | A | 0.0000 | |
| 121 | K | A | -2.4441 | |
| 122 | E | A | -2.6454 | |
| 123 | Y | A | -1.2151 | |
| 124 | F | A | 0.0000 | |
| 125 | S | A | -1.0328 | |
| 126 | T | A | -0.4802 | |
| 127 | F | A | -0.7415 | |
| 128 | G | A | -0.9961 | |
| 129 | E | A | -1.1123 | |
| 130 | V | A | -0.8274 | |
| 131 | L | A | -0.9510 | |
| 132 | M | A | -0.7632 | |
| 133 | V | A | 0.0000 | |
| 134 | Q | A | -1.3693 | |
| 135 | V | A | 0.0000 | |
| 136 | K | A | -1.5235 | |
| 137 | K | A | -1.8613 | |
| 138 | D | A | -1.0588 | |
| 139 | L | A | 0.0076 | |
| 140 | K | A | -1.3492 | |
| 141 | T | A | -1.0132 | |
| 142 | G | A | -1.2063 | |
| 143 | H | A | -1.6967 | |
| 144 | S | A | 0.0000 | |
| 145 | K | A | -1.0198 | |
| 146 | G | A | -0.6349 | |
| 147 | F | A | -0.2630 | |
| 148 | G | A | 0.0000 | |
| 149 | F | A | -0.0966 | |
| 150 | V | A | 0.0000 | |
| 151 | R | A | -0.5288 | |
| 152 | F | A | 0.0000 | |
| 153 | T | A | -0.9588 | |
| 154 | E | A | -0.9175 | |
| 155 | Y | A | -0.9943 | |
| 156 | E | A | -1.9172 | |
| 157 | T | A | 0.0000 | |
| 158 | Q | A | 0.0000 | |
| 159 | V | A | -0.5840 | |
| 160 | K | A | -1.6732 | |
| 161 | V | A | 0.0000 | |
| 162 | M | A | -0.1597 | |
| 163 | S | A | -0.4454 | |
| 164 | Q | A | -0.8982 | |
| 165 | R | A | -0.4166 | |
| 166 | H | A | 0.0000 | |
| 167 | M | A | -0.0795 | |
| 168 | I | A | -0.7430 | |
| 169 | D | A | -1.9912 | |
| 170 | G | A | -1.2519 | |
| 171 | R | A | -0.8162 | |
| 172 | W | A | -0.2008 | |
| 173 | C | A | 0.0000 | |
| 174 | D | A | 0.0000 | |
| 175 | C | A | 0.0000 | |
| 176 | K | A | -0.0536 | |
| 177 | L | A | -0.8513 | |
| 178 | P | A | -1.1464 | |
| 179 | N | A | -1.7676 | |
| 180 | S | A | -1.6256 | |
| 181 | K | A | -2.3527 | |
| 182 | Q | A | -2.5417 | |
| 183 | S | A | -2.3902 | |
| 184 | Q | A | -3.0174 | |
| 185 | D | A | -3.4405 | |
| 186 | E | A | -3.4693 | |
| 187 | P | A | -2.1751 | |
| 188 | L | A | -2.0333 | |
| 189 | R | A | -3.4647 | |
| 190 | S | A | -2.6141 | |
| 191 | R | A | -2.2072 | |
| 192 | K | A | -1.6627 | |
| 193 | V | A | 0.0000 | |
| 194 | F | A | 0.3444 | |
| 195 | V | A | 0.0000 | |
| 196 | G | A | -0.6029 | |
| 197 | R | A | -1.8182 | |
| 198 | C | A | 0.0000 | |
| 199 | T | A | -2.0341 | |
| 200 | E | A | -2.9208 | |
| 201 | D | A | -2.8148 | |
| 202 | M | A | 0.0000 | |
| 203 | T | A | -1.6745 | |
| 204 | E | A | -1.9969 | |
| 205 | D | A | -3.1111 | |
| 206 | E | A | -2.8470 | |
| 207 | L | A | 0.0000 | |
| 208 | R | A | -3.0187 | |
| 209 | E | A | -3.3995 | |
| 210 | F | A | -1.8638 | |
| 211 | F | A | 0.0000 | |
| 212 | S | A | -2.3203 | |
| 213 | Q | A | -2.2533 | |
| 214 | Y | A | 0.0000 | |
| 215 | G | A | -1.4304 | |
| 216 | D | A | -2.4841 | |
| 217 | V | A | 0.0000 | |
| 218 | M | A | -0.5944 | |
| 219 | D | A | -1.3541 | |
| 220 | V | A | -0.3560 | |
| 221 | F | A | 0.7882 | |
| 222 | I | A | 0.0000 | |
| 223 | P | A | 0.0000 | |
| 224 | K | A | -1.7552 | |
| 225 | P | A | -1.5534 | |
| 226 | F | A | -1.4820 | |
| 227 | R | A | -2.2377 | |
| 228 | A | A | -1.6249 | |
| 229 | F | A | -0.3002 | |
| 230 | A | A | 0.0000 | |
| 231 | F | A | 0.7332 | |
| 232 | V | A | 0.0000 | |
| 233 | T | A | -0.9930 | |
| 234 | F | A | 0.0000 | |
| 235 | A | A | -1.2731 | |
| 236 | D | A | -1.8977 | |
| 237 | D | A | -2.0627 | |
| 238 | Q | A | -1.3266 | |
| 239 | I | A | -1.2665 | |
| 240 | A | A | 0.0000 | |
| 241 | Q | A | -1.4728 | |
| 242 | S | A | -0.7950 | |
| 243 | L | A | 0.0000 | |
| 244 | C | A | -0.8045 | |
| 245 | G | A | -1.4939 | |
| 246 | E | A | -2.5618 | |
| 247 | D | A | -2.0531 | |
| 248 | L | A | -0.8813 | |
| 249 | I | A | 0.0000 | |
| 250 | I | A | 0.0000 | |
| 251 | K | A | -2.0161 | |
| 252 | G | A | -1.1105 | |
| 253 | I | A | -0.5814 | |
| 254 | S | A | -1.1030 | |
| 255 | V | A | 0.0000 | |
| 256 | H | A | -1.2283 | |
| 257 | I | A | 0.0000 | |
| 258 | S | A | -0.9777 | |
| 259 | N | A | -1.5497 | |
| 260 | A | A | -1.8884 | |
| 261 | E | A | -3.1143 | |
| 262 | P | A | -3.0456 | |
| 263 | K | A | -3.3584 | |
| 264 | H | A | -3.3688 | |
| 265 | N | A | -2.9725 | |
| 266 | S | A | -2.7956 | |
| 267 | N | A | -3.5067 | |
| 268 | R | A | -4.5641 | |
| 269 | Q | A | -3.4777 | |
| 270 | L | A | -2.4839 | |
| 271 | E | A | -3.8570 | |
| 272 | R | A | -3.6850 | |
| 273 | S | A | -1.7234 | |
| 274 | G | A | -1.0216 | |
| 275 | R | A | 0.0251 | |
| 276 | F | A | 1.3273 | |
| 277 | G | A | 0.5150 | |
| 278 | G | A | 0.0000 | |
| 279 | N | A | -0.4526 | |
| 280 | P | A | -0.6821 | |
| 281 | G | A | -1.0098 | |
| 282 | G | A | -0.8697 | |
| 283 | F | A | -0.8767 | |
| 284 | G | A | -1.6206 | |
| 285 | N | A | -1.7106 | |
| 286 | Q | A | -1.5406 | |
| 287 | G | A | -1.0549 | |
| 288 | G | A | -0.5416 | |
| 289 | F | A | 0.5818 | |
| 290 | G | A | -0.9361 | |
| 291 | N | A | -1.8770 | |
| 292 | S | A | -1.9844 | |
| 293 | R | A | -3.1410 | |
| 294 | G | A | -2.4429 | |
| 295 | G | A | -1.6685 | |
| 296 | G | A | -1.2959 | |
| 297 | A | A | -0.7729 | |
| 298 | G | A | -0.5009 | |
| 299 | L | A | 0.3026 | |
| 300 | G | A | -0.6500 | |
| 301 | N | A | -1.9749 | |
| 302 | N | A | -2.5458 | |
| 303 | Q | A | -1.9846 | |
| 304 | G | A | -1.9496 | |
| 305 | S | A | -2.2620 | |
| 306 | N | A | -1.9673 | |
| 307 | M | A | -1.1564 | |
| 308 | G | A | -0.8849 | |
| 309 | G | A | -0.8971 | |
| 310 | G | A | -1.1400 | |
| 311 | M | A | -1.0455 | |
| 312 | N | A | -1.6316 | |
| 313 | F | A | -0.2347 | |
| 314 | G | A | -0.5068 | |
| 315 | A | A | 0.3870 | |
| 316 | F | A | 1.3442 | |
| 317 | S | A | 0.9873 | |
| 318 | I | A | 1.6428 | |
| 319 | N | A | -0.0806 | |
| 320 | P | A | 0.3850 | |
| 321 | A | A | 0.3294 | |
| 322 | M | A | 0.2731 | |
| 323 | M | A | 0.4745 | |
| 324 | A | A | 0.0000 | |
| 325 | A | A | 0.0000 | |
| 326 | A | A | 0.3003 | |
| 327 | Q | A | -0.2744 | |
| 328 | A | A | 0.0000 | |
| 329 | A | A | 0.6325 | |
| 330 | L | A | 1.3232 | |
| 331 | Q | A | 0.4723 | |
| 332 | S | A | 0.0000 | |
| 333 | S | A | 0.7095 | |
| 334 | W | A | 0.4889 | |
| 335 | G | A | 0.3419 | |
| 336 | M | A | 0.0000 | |
| 337 | M | A | 0.0283 | |
| 338 | G | A | 0.0000 | |
| 339 | M | A | 0.0119 | |
| 340 | L | A | -0.3157 | |
| 341 | A | A | 0.0000 | |
| 342 | S | A | 0.0000 | |
| 343 | Q | A | -1.9973 | |
| 344 | Q | A | -2.3799 | |
| 345 | N | A | -2.4298 | |
| 346 | Q | A | -1.9300 | |
| 347 | S | A | -2.2560 | |
| 348 | G | A | -2.0720 | |
| 349 | P | A | -1.6381 | |
| 350 | S | A | -1.4459 | |
| 351 | G | A | -2.3062 | |
| 352 | N | A | -3.5603 | |
| 353 | N | A | -3.7321 | |
| 354 | Q | A | -3.5996 | |
| 355 | N | A | -3.2872 | |
| 356 | Q | A | -3.4160 | |
| 357 | G | A | -3.0871 | |
| 358 | N | A | -3.5659 | |
| 359 | M | A | -3.1821 | |
| 360 | Q | A | -3.4175 | |
| 361 | R | A | -3.9371 | |
| 362 | E | A | -3.6719 | |
| 363 | P | A | -2.6663 | |
| 364 | N | A | -2.6542 | |
| 365 | Q | A | -2.5208 | |
| 366 | A | A | -1.7223 | |
| 367 | F | A | -0.2223 | |
| 368 | G | A | -0.5836 | |
| 369 | S | A | -0.6440 | |
| 370 | G | A | -1.0839 | |
| 371 | N | A | -1.2645 | |
| 372 | N | A | -0.2634 | |
| 373 | S | A | 0.5093 | |
| 374 | Y | A | 1.0868 | |
| 375 | S | A | 0.3444 | |
| 376 | G | A | 0.5005 | |
| 377 | S | A | 0.3274 | |
| 378 | N | A | 0.0000 | |
| 379 | S | A | -0.1459 | |
| 380 | G | A | -0.4002 | |
| 381 | A | A | 0.5034 | |
| 382 | A | A | 0.8312 | |
| 383 | I | A | 1.8237 | |
| 384 | G | A | 0.9675 | |
| 385 | W | A | 0.7288 | |
| 386 | G | A | -0.5035 | |
| 387 | S | A | -0.5869 | |
| 388 | A | A | -0.3672 | |
| 389 | S | A | -0.1472 | |
| 390 | N | A | 0.0000 | |
| 391 | A | A | -0.0293 | |
| 392 | G | A | 0.0000 | |
| 393 | S | A | 0.0000 | |
| 394 | G | A | 0.0000 | |
| 395 | S | A | 0.0000 | |
| 396 | G | A | -0.3449 | |
| 397 | F | A | 0.0000 | |
| 398 | N | A | -0.1804 | |
| 399 | G | A | 0.0000 | |
| 400 | G | A | 0.0000 | |
| 401 | F | A | 1.2087 | |
| 402 | G | A | 0.5555 | |
| 403 | S | A | 0.1101 | |
| 404 | S | A | 0.2634 | |
| 405 | M | A | 0.3500 | |
| 406 | D | A | -0.9423 | |
| 407 | S | A | -0.5885 | |
| 408 | K | A | -0.5005 | |
| 409 | S | A | -0.6414 | |
| 410 | S | A | -0.3694 | |
| 411 | G | A | -0.3075 | |
| 412 | W | A | -0.0428 | |
| 413 | G | A | -0.1081 | |
| 414 | M | A | 0.8010 |
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 | -0.6808 | 3.7523 | View | CSV | PDB |
| 4.5 | -0.7654 | 3.7523 | View | CSV | PDB |
| 5.0 | -0.868 | 3.7523 | View | CSV | PDB |
| 5.5 | -0.9728 | 3.7523 | View | CSV | PDB |
| 6.0 | -1.063 | 3.7523 | View | CSV | PDB |
| 6.5 | -1.1264 | 3.7523 | View | CSV | PDB |
| 7.0 | -1.1615 | 3.7523 | View | CSV | PDB |
| 7.5 | -1.1762 | 3.7523 | View | CSV | PDB |
| 8.0 | -1.1782 | 3.7523 | View | CSV | PDB |
| 8.5 | -1.1692 | 3.7523 | View | CSV | PDB |
| 9.0 | -1.1469 | 3.7523 | 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