| Chain sequence(s) |
A: MARAVGPERRLLAVYTGGTIGMRSELGVLVPGTGLAAILRTLPMFHDEEHARARGLSEDTLVLPPASRNQRILYTVLECQPLFDSSDMTIAEWVCLAQTIKRHYEQYHGFVVIHGTDTMAFAASMLSFMLENLQKTVILTGAQVPIHALWSDGRENLLGALLMAGQYVIPEVCLFFQNQLFRGNRATKVDARRFAAFCSPNLLPLATVGADITINRELVRKVDGKAGLVVHSSMEQDVGLLRLYPGIPAALVRAFLQPPLKGVVMETFGSGNGPTKPDLLQELRVATERGLVIVNCTHCLQGAVTTDYAAGMAMAGAGVISGFDMTSEAALAKLSYVLGQPGLSLDVRKELLTKDLRGEMTPPSVEERRPSLQGNTLGGGVSWLLSLSGSQEADALRNA
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 (00:08:36)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/9611cf033b6e955/tmp/folded.pdb (00:08:36)
[INFO] Main: Simulation completed successfully. (00:14:36)
|
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 | -0.5992 | |
| 2 | A | A | -0.0934 | |
| 3 | R | A | -1.1018 | |
| 4 | A | A | 0.0000 | |
| 5 | V | A | 1.1330 | |
| 6 | G | A | -0.0516 | |
| 7 | P | A | -0.9478 | |
| 8 | E | A | -0.9286 | |
| 9 | R | A | 0.0000 | |
| 10 | R | A | -1.4767 | |
| 11 | L | A | 0.0000 | |
| 12 | L | A | 0.0000 | |
| 13 | A | A | 0.0000 | |
| 14 | V | A | 0.0000 | |
| 15 | Y | A | 0.0000 | |
| 16 | T | A | 0.0000 | |
| 17 | G | A | 0.0000 | |
| 18 | G | A | 0.0000 | |
| 19 | T | A | -0.3809 | |
| 20 | I | A | 0.0000 | |
| 21 | G | A | 0.0000 | |
| 22 | M | A | 0.0000 | |
| 23 | R | A | -1.4813 | |
| 24 | S | A | -0.6758 | |
| 25 | E | A | -0.8897 | |
| 26 | L | A | 0.9148 | |
| 27 | G | A | 0.4777 | |
| 28 | V | A | 1.5203 | |
| 29 | L | A | 0.7454 | |
| 30 | V | A | 0.1638 | |
| 31 | P | A | -0.5613 | |
| 32 | G | A | 0.0000 | |
| 33 | T | A | -0.4887 | |
| 34 | G | A | -0.3497 | |
| 35 | L | A | 0.0000 | |
| 36 | A | A | -0.8333 | |
| 37 | A | A | -0.5400 | |
| 38 | I | A | 0.0600 | |
| 39 | L | A | 0.0000 | |
| 40 | R | A | -0.8018 | |
| 41 | T | A | -0.2222 | |
| 42 | L | A | -0.0833 | |
| 43 | P | A | -0.2952 | |
| 44 | M | A | -0.0802 | |
| 45 | F | A | 0.0000 | |
| 46 | H | A | 0.0000 | |
| 47 | D | A | -1.5939 | |
| 48 | E | A | -2.4501 | |
| 49 | E | A | -3.0983 | |
| 50 | H | A | -2.3407 | |
| 51 | A | A | 0.0000 | |
| 52 | R | A | -3.2114 | |
| 53 | A | A | -2.1415 | |
| 54 | R | A | -2.3006 | |
| 55 | G | A | -1.8353 | |
| 56 | L | A | -1.6434 | |
| 57 | S | A | -1.9435 | |
| 58 | E | A | -2.7343 | |
| 59 | D | A | -2.5532 | |
| 60 | T | A | -1.4952 | |
| 61 | L | A | 0.0000 | |
| 62 | V | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | P | A | -0.6825 | |
| 65 | P | A | -1.1392 | |
| 66 | A | A | -0.8462 | |
| 67 | S | A | -1.6576 | |
| 68 | R | A | -2.6962 | |
| 69 | N | A | -2.5549 | |
| 70 | Q | A | -1.5408 | |
| 71 | R | A | -1.4220 | |
| 72 | I | A | 0.0000 | |
| 73 | L | A | 0.0000 | |
| 74 | Y | A | 0.0000 | |
| 75 | T | A | -0.8698 | |
| 76 | V | A | 0.0000 | |
| 77 | L | A | -0.2044 | |
| 78 | E | A | -0.6611 | |
| 79 | C | A | -0.4323 | |
| 80 | Q | A | -1.2367 | |
| 81 | P | A | -0.9813 | |
| 82 | L | A | -0.4832 | |
| 83 | F | A | -0.9695 | |
| 84 | D | A | -1.9018 | |
| 85 | S | A | 0.0000 | |
| 86 | S | A | -1.9178 | |
| 87 | D | A | -2.4593 | |
| 88 | M | A | 0.0000 | |
| 89 | T | A | -0.5806 | |
| 90 | I | A | 0.0117 | |
| 91 | A | A | 0.0157 | |
| 92 | E | A | -0.2529 | |
| 93 | W | A | 0.0000 | |
| 94 | V | A | 0.3004 | |
| 95 | C | A | 0.4141 | |
| 96 | L | A | 0.0000 | |
| 97 | A | A | 0.0000 | |
| 98 | Q | A | -1.1805 | |
| 99 | T | A | 0.0000 | |
| 100 | I | A | 0.0000 | |
| 101 | K | A | -2.1100 | |
| 102 | R | A | -2.9884 | |
| 103 | H | A | -2.4218 | |
| 104 | Y | A | 0.0000 | |
| 105 | E | A | -3.0127 | |
| 106 | Q | A | -2.7493 | |
| 107 | Y | A | 0.0000 | |
| 108 | H | A | -1.4587 | |
| 109 | G | A | 0.0000 | |
| 110 | F | A | 0.0000 | |
| 111 | V | A | 0.0000 | |
| 112 | V | A | 0.0000 | |
| 113 | I | A | 0.0000 | |
| 114 | H | A | 0.0000 | |
| 115 | G | A | 0.0000 | |
| 116 | T | A | 0.0000 | |
| 117 | D | A | -2.2342 | |
| 118 | T | A | -1.2398 | |
| 119 | M | A | 0.0000 | |
| 120 | A | A | 0.0000 | |
| 121 | F | A | 0.1818 | |
| 122 | A | A | 0.0000 | |
| 123 | A | A | 0.0000 | |
| 124 | S | A | 0.0000 | |
| 125 | M | A | 0.0000 | |
| 126 | L | A | 0.0000 | |
| 127 | S | A | 0.0000 | |
| 128 | F | A | 0.0000 | |
| 129 | M | A | 0.0000 | |
| 130 | L | A | 0.0000 | |
| 131 | E | A | -0.4371 | |
| 132 | N | A | -1.2199 | |
| 133 | L | A | 0.0000 | |
| 134 | Q | A | -1.2230 | |
| 135 | K | A | -0.6442 | |
| 136 | T | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | I | A | 0.0000 | |
| 139 | L | A | 0.0000 | |
| 140 | T | A | 0.0000 | |
| 141 | G | A | 0.0000 | |
| 142 | A | A | 0.0000 | |
| 143 | Q | A | -0.6937 | |
| 144 | V | A | 0.4882 | |
| 145 | P | A | 0.0093 | |
| 146 | I | A | 0.0000 | |
| 147 | H | A | -0.1943 | |
| 148 | A | A | 0.7034 | |
| 149 | L | A | 1.9740 | |
| 150 | W | A | 1.8656 | |
| 151 | S | A | 0.7503 | |
| 152 | D | A | 0.0000 | |
| 153 | G | A | 0.0000 | |
| 154 | R | A | -0.7023 | |
| 155 | E | A | -1.6584 | |
| 156 | N | A | 0.0000 | |
| 157 | L | A | 0.0000 | |
| 158 | L | A | -0.2247 | |
| 159 | G | A | -0.3794 | |
| 160 | A | A | 0.0000 | |
| 161 | L | A | 0.0000 | |
| 162 | L | A | 0.4113 | |
| 163 | M | A | 0.0000 | |
| 164 | A | A | 0.0000 | |
| 165 | G | A | 0.0000 | |
| 166 | Q | A | 0.0000 | |
| 167 | Y | A | 0.0000 | |
| 168 | V | A | 0.2261 | |
| 169 | I | A | 0.0000 | |
| 170 | P | A | 0.0000 | |
| 171 | E | A | 0.0000 | |
| 172 | V | A | 0.0000 | |
| 173 | C | A | 0.0000 | |
| 174 | L | A | 0.0000 | |
| 175 | F | A | 0.0000 | |
| 176 | F | A | 0.0000 | |
| 177 | Q | A | -0.8525 | |
| 178 | N | A | -0.8272 | |
| 179 | Q | A | -0.3970 | |
| 180 | L | A | 0.0000 | |
| 181 | F | A | 0.0000 | |
| 182 | R | A | 0.0000 | |
| 183 | G | A | 0.0000 | |
| 184 | N | A | 0.0000 | |
| 185 | R | A | 0.0000 | |
| 186 | A | A | 0.0000 | |
| 187 | T | A | 0.1550 | |
| 188 | K | A | -0.1722 | |
| 189 | V | A | 0.6199 | |
| 190 | D | A | -0.7430 | |
| 191 | A | A | -1.4399 | |
| 192 | R | A | -2.4521 | |
| 193 | R | A | -2.3019 | |
| 194 | F | A | -0.5683 | |
| 195 | A | A | -0.5576 | |
| 196 | A | A | 0.0000 | |
| 197 | F | A | 0.0000 | |
| 198 | C | A | 0.5174 | |
| 199 | S | A | 0.4313 | |
| 200 | P | A | 0.2807 | |
| 201 | N | A | -0.1028 | |
| 202 | L | A | 0.7050 | |
| 203 | L | A | 1.5460 | |
| 204 | P | A | 0.6911 | |
| 205 | L | A | 0.0000 | |
| 206 | A | A | 0.0000 | |
| 207 | T | A | -0.2006 | |
| 208 | V | A | -0.3575 | |
| 209 | G | A | -0.8737 | |
| 210 | A | A | -0.8456 | |
| 211 | D | A | -1.5713 | |
| 212 | I | A | -0.3680 | |
| 213 | T | A | -0.4981 | |
| 214 | I | A | -0.6299 | |
| 215 | N | A | -1.1369 | |
| 216 | R | A | -2.7239 | |
| 217 | E | A | -2.7543 | |
| 218 | L | A | -1.1691 | |
| 219 | V | A | -1.3009 | |
| 220 | R | A | -1.8742 | |
| 221 | K | A | -2.4308 | |
| 222 | V | A | -1.7856 | |
| 223 | D | A | -2.7990 | |
| 224 | G | A | -2.3726 | |
| 225 | K | A | -2.5326 | |
| 226 | A | A | -1.5333 | |
| 227 | G | A | -0.9113 | |
| 228 | L | A | 0.0000 | |
| 229 | V | A | 0.6051 | |
| 230 | V | A | 0.1800 | |
| 231 | H | A | -0.0300 | |
| 232 | S | A | -0.0998 | |
| 233 | S | A | -0.5069 | |
| 234 | M | A | 0.0000 | |
| 235 | E | A | -1.1175 | |
| 236 | Q | A | -1.6373 | |
| 237 | D | A | -1.4577 | |
| 238 | V | A | -0.6022 | |
| 239 | G | A | 0.0450 | |
| 240 | L | A | 0.2118 | |
| 241 | L | A | 0.0000 | |
| 242 | R | A | -1.4812 | |
| 243 | L | A | 0.0000 | |
| 244 | Y | A | 0.3291 | |
| 245 | P | A | 0.0312 | |
| 246 | G | A | -0.4255 | |
| 247 | I | A | 0.0000 | |
| 248 | P | A | -0.4073 | |
| 249 | A | A | -0.9840 | |
| 250 | A | A | -0.3989 | |
| 251 | L | A | 0.3424 | |
| 252 | V | A | 0.0000 | |
| 253 | R | A | -1.4239 | |
| 254 | A | A | -0.3922 | |
| 255 | F | A | 0.2454 | |
| 256 | L | A | 0.0000 | |
| 257 | Q | A | -1.1871 | |
| 258 | P | A | -0.9387 | |
| 259 | P | A | -0.9293 | |
| 260 | L | A | -0.8665 | |
| 261 | K | A | -1.4739 | |
| 262 | G | A | 0.0000 | |
| 263 | V | A | 0.0000 | |
| 264 | V | A | 0.0000 | |
| 265 | M | A | 0.0000 | |
| 266 | E | A | 0.0000 | |
| 267 | T | A | 0.0000 | |
| 268 | F | A | 0.1313 | |
| 269 | G | A | -0.1426 | |
| 270 | S | A | -0.3779 | |
| 271 | G | A | 0.0000 | |
| 272 | N | A | -0.1388 | |
| 273 | G | A | 0.0000 | |
| 274 | P | A | -0.3740 | |
| 275 | T | A | -0.5584 | |
| 276 | K | A | -1.3015 | |
| 277 | P | A | -1.5991 | |
| 278 | D | A | -2.4221 | |
| 279 | L | A | 0.0000 | |
| 280 | L | A | -1.4775 | |
| 281 | Q | A | -2.3230 | |
| 282 | E | A | -1.9040 | |
| 283 | L | A | 0.0000 | |
| 284 | R | A | -2.3662 | |
| 285 | V | A | -1.4844 | |
| 286 | A | A | 0.0000 | |
| 287 | T | A | -1.9406 | |
| 288 | E | A | -2.7200 | |
| 289 | R | A | -2.4986 | |
| 290 | G | A | -1.6708 | |
| 291 | L | A | 0.0000 | |
| 292 | V | A | 0.0000 | |
| 293 | I | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | N | A | 0.0000 | |
| 296 | C | A | 0.0000 | |
| 297 | T | A | -0.1628 | |
| 298 | H | A | -0.1469 | |
| 299 | C | A | 0.5535 | |
| 300 | L | A | 1.0973 | |
| 301 | Q | A | -0.6422 | |
| 302 | G | A | -0.6108 | |
| 303 | A | A | -0.2217 | |
| 304 | V | A | 0.0000 | |
| 305 | T | A | -0.6594 | |
| 306 | T | A | -0.7498 | |
| 307 | D | A | -1.6571 | |
| 308 | Y | A | 0.2513 | |
| 309 | A | A | 0.4864 | |
| 310 | A | A | 0.0951 | |
| 311 | G | A | 0.0000 | |
| 312 | M | A | 0.0859 | |
| 313 | A | A | 0.0895 | |
| 314 | M | A | 0.0000 | |
| 315 | A | A | -0.2662 | |
| 316 | G | A | -0.5446 | |
| 317 | A | A | 0.0000 | |
| 318 | G | A | -0.9011 | |
| 319 | V | A | 0.0000 | |
| 320 | I | A | 0.0000 | |
| 321 | S | A | -0.0213 | |
| 322 | G | A | 0.0000 | |
| 323 | F | A | 0.1465 | |
| 324 | D | A | 0.0000 | |
| 325 | M | A | 0.0000 | |
| 326 | T | A | 0.0868 | |
| 327 | S | A | 0.2040 | |
| 328 | E | A | 0.1097 | |
| 329 | A | A | 0.0000 | |
| 330 | A | A | 0.0000 | |
| 331 | L | A | 0.3347 | |
| 332 | A | A | 0.0000 | |
| 333 | K | A | 0.0000 | |
| 334 | L | A | 0.0000 | |
| 335 | S | A | 0.0000 | |
| 336 | Y | A | 0.0000 | |
| 337 | V | A | 0.0000 | |
| 338 | L | A | 0.0000 | |
| 339 | G | A | -0.6634 | |
| 340 | Q | A | -0.4667 | |
| 341 | P | A | -0.4825 | |
| 342 | G | A | -0.2732 | |
| 343 | L | A | 0.0886 | |
| 344 | S | A | -0.3199 | |
| 345 | L | A | -0.3574 | |
| 346 | D | A | -1.6637 | |
| 347 | V | A | -0.4726 | |
| 348 | R | A | -0.7363 | |
| 349 | K | A | -1.6256 | |
| 350 | E | A | -2.2636 | |
| 351 | L | A | -1.1614 | |
| 352 | L | A | 0.0000 | |
| 353 | T | A | -1.3658 | |
| 354 | K | A | -1.9014 | |
| 355 | D | A | -1.3939 | |
| 356 | L | A | -0.5512 | |
| 357 | R | A | -0.7251 | |
| 358 | G | A | -0.5268 | |
| 359 | E | A | 0.0000 | |
| 360 | M | A | 0.0000 | |
| 361 | T | A | -0.4733 | |
| 362 | P | A | -0.8552 | |
| 363 | P | A | -1.2547 | |
| 364 | S | A | -1.2867 | |
| 365 | V | A | -0.7969 | |
| 366 | E | A | -3.1149 | |
| 367 | E | A | -3.9800 | |
| 368 | R | A | -3.7406 | |
| 369 | R | A | -3.4657 | |
| 370 | P | A | -2.6304 | |
| 371 | S | A | -1.8206 | |
| 372 | L | A | 0.2421 | |
| 373 | Q | A | -0.9673 | |
| 374 | G | A | -1.0586 | |
| 375 | N | A | -1.0825 | |
| 376 | T | A | -0.3452 | |
| 377 | L | A | 0.6248 | |
| 378 | G | A | 0.0934 | |
| 379 | G | A | 0.3201 | |
| 380 | G | A | 1.1297 | |
| 381 | V | A | 2.0769 | |
| 382 | S | A | 1.7467 | |
| 383 | W | A | 2.5499 | |
| 384 | L | A | 2.9273 | |
| 385 | L | A | 2.6725 | |
| 386 | S | A | 1.4502 | |
| 387 | L | A | 1.1491 | |
| 388 | S | A | 0.0636 | |
| 389 | G | A | -0.8398 | |
| 390 | S | A | -1.4253 | |
| 391 | Q | A | -2.7171 | |
| 392 | E | A | -2.8668 | |
| 393 | A | A | -2.2717 | |
| 394 | D | A | -3.2819 | |
| 395 | A | A | -2.0486 | |
| 396 | L | A | -0.9010 | |
| 397 | R | A | -2.6797 | |
| 398 | N | A | -2.0863 | |
| 399 | A | A | -0.8251 |
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 | -0.247 | 4.4598 | View | CSV | PDB |
| 4.5 | -0.3 | 4.4598 | View | CSV | PDB |
| 5.0 | -0.3674 | 4.4598 | View | CSV | PDB |
| 5.5 | -0.4404 | 4.4598 | View | CSV | PDB |
| 6.0 | -0.5107 | 4.4598 | View | CSV | PDB |
| 6.5 | -0.5708 | 4.4598 | View | CSV | PDB |
| 7.0 | -0.6159 | 4.4598 | View | CSV | PDB |
| 7.5 | -0.6477 | 4.4598 | View | CSV | PDB |
| 8.0 | -0.6704 | 4.4598 | View | CSV | PDB |
| 8.5 | -0.6857 | 4.4598 | View | CSV | PDB |
| 9.0 | -0.6924 | 4.4598 | 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