| Chain sequence(s) |
A: MARAVGPERRLLAVYTGGTIGMRSELGVLVPGTGLAAILRTLPMFHDEEHARARGLSEDTLVLPPASRNQRILYTVLECQPLFDSSDMTIAEWVCLAQTIKRHYEQYHGFVVIHGTDTMAFAASMLSFMLENLQKTVILTGAQVPIHALWSDGRENLLGALLMAGQYVIPEVCLFFQNQLFRGNRATKVDARRFAAFCSPNLLPLATVGADITINRELVRKVDGKAGLVVHSSMEQDVGLLRLYPGIPAALVRAFLQPPLKGVVMETFGSGNGPTKPDLLQELRVATERGLVIVNCTHCLQGAVTTDYAAGMAMAGAGVISGFDMTSEAALAKLSYVLGQPGLSLDVRKELLTKDLRGEMTPPSVEERRPSLQGNTLGGGVSWLLSLSGSQE
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] (00:00:00)
[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 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 (00:04:51)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d133eac6dba4bf/tmp/folded.pdb (00:04:51)
[INFO] Main: Simulation completed successfully. (00:10:45)
|
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 | -0.4337 | |
| 2 | A | A | -0.1592 | |
| 3 | R | A | -0.9095 | |
| 4 | A | A | 0.0000 | |
| 5 | V | A | 1.1663 | |
| 6 | G | A | -0.0667 | |
| 7 | P | A | -0.9953 | |
| 8 | E | A | -1.1693 | |
| 9 | R | A | 0.0000 | |
| 10 | R | A | -1.5826 | |
| 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 | -0.4339 | |
| 20 | I | A | 0.0000 | |
| 21 | G | A | 0.0000 | |
| 22 | M | A | 0.0000 | |
| 23 | R | A | -1.4749 | |
| 24 | S | A | -0.5491 | |
| 25 | E | A | -0.5876 | |
| 26 | L | A | 1.0700 | |
| 27 | G | A | 0.5990 | |
| 28 | V | A | 1.6537 | |
| 29 | L | A | 0.8785 | |
| 30 | V | A | 0.2087 | |
| 31 | P | A | -0.5679 | |
| 32 | G | A | 0.0000 | |
| 33 | T | A | -0.5142 | |
| 34 | G | A | -0.3507 | |
| 35 | L | A | 0.0000 | |
| 36 | A | A | 0.0000 | |
| 37 | A | A | -0.5776 | |
| 38 | I | A | 0.1131 | |
| 39 | L | A | 0.0000 | |
| 40 | R | A | -0.8073 | |
| 41 | T | A | -0.1138 | |
| 42 | L | A | -0.0033 | |
| 43 | P | A | -0.2406 | |
| 44 | M | A | -0.0965 | |
| 45 | F | A | 0.0000 | |
| 46 | H | A | 0.0000 | |
| 47 | D | A | -1.4798 | |
| 48 | E | A | -2.2189 | |
| 49 | E | A | -2.9696 | |
| 50 | H | A | -2.2378 | |
| 51 | A | A | 0.0000 | |
| 52 | R | A | -3.1339 | |
| 53 | A | A | -2.0994 | |
| 54 | R | A | -2.2718 | |
| 55 | G | A | -1.7973 | |
| 56 | L | A | -1.5197 | |
| 57 | S | A | -1.8858 | |
| 58 | E | A | -2.6909 | |
| 59 | D | A | -2.4864 | |
| 60 | T | A | -1.4663 | |
| 61 | L | A | 0.0000 | |
| 62 | V | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | P | A | -0.4434 | |
| 65 | P | A | -1.1300 | |
| 66 | A | A | -0.8110 | |
| 67 | S | A | -1.6009 | |
| 68 | R | A | -2.6484 | |
| 69 | N | A | -2.5036 | |
| 70 | Q | A | 0.0000 | |
| 71 | R | A | -1.4659 | |
| 72 | I | A | 0.0000 | |
| 73 | L | A | 0.0000 | |
| 74 | Y | A | 0.0000 | |
| 75 | T | A | -0.8571 | |
| 76 | V | A | 0.0000 | |
| 77 | L | A | -0.1933 | |
| 78 | E | A | -0.6637 | |
| 79 | C | A | -0.5041 | |
| 80 | Q | A | -1.2318 | |
| 81 | P | A | -0.9759 | |
| 82 | L | A | -0.4810 | |
| 83 | F | A | -0.9177 | |
| 84 | D | A | -1.8786 | |
| 85 | S | A | 0.0000 | |
| 86 | S | A | -1.9041 | |
| 87 | D | A | -2.4425 | |
| 88 | M | A | 0.0000 | |
| 89 | T | A | -0.5706 | |
| 90 | I | A | 0.0365 | |
| 91 | A | A | 0.0283 | |
| 92 | E | A | -0.2291 | |
| 93 | W | A | 0.0000 | |
| 94 | V | A | 0.3568 | |
| 95 | C | A | 0.4721 | |
| 96 | L | A | 0.0000 | |
| 97 | A | A | 0.0000 | |
| 98 | Q | A | -0.9979 | |
| 99 | T | A | 0.0000 | |
| 100 | I | A | 0.0000 | |
| 101 | K | A | -2.0856 | |
| 102 | R | A | -2.9613 | |
| 103 | H | A | -2.3958 | |
| 104 | Y | A | 0.0000 | |
| 105 | E | A | -2.9659 | |
| 106 | Q | A | -2.7373 | |
| 107 | Y | A | 0.0000 | |
| 108 | H | A | -1.4089 | |
| 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 | -2.2295 | |
| 118 | T | A | -1.2136 | |
| 119 | M | A | 0.0000 | |
| 120 | A | A | 0.0000 | |
| 121 | F | A | 0.2582 | |
| 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 | -0.3877 | |
| 132 | N | A | -1.1844 | |
| 133 | L | A | 0.0000 | |
| 134 | Q | A | -1.8936 | |
| 135 | K | A | -0.6007 | |
| 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 | -0.8990 | |
| 144 | V | A | 0.1610 | |
| 145 | P | A | 0.0000 | |
| 146 | I | A | 0.0000 | |
| 147 | H | A | -0.1329 | |
| 148 | A | A | 0.6916 | |
| 149 | L | A | 2.0318 | |
| 150 | W | A | 1.8792 | |
| 151 | S | A | 0.0000 | |
| 152 | D | A | 0.0000 | |
| 153 | G | A | 0.0000 | |
| 154 | R | A | -0.9818 | |
| 155 | E | A | -2.1210 | |
| 156 | N | A | 0.0000 | |
| 157 | L | A | 0.0000 | |
| 158 | L | A | -0.3609 | |
| 159 | G | A | -0.5972 | |
| 160 | A | A | 0.0000 | |
| 161 | L | A | 0.0000 | |
| 162 | L | A | 0.3996 | |
| 163 | M | A | 0.0000 | |
| 164 | A | A | 0.0000 | |
| 165 | G | A | 0.0000 | |
| 166 | Q | A | -0.1345 | |
| 167 | Y | A | 0.1038 | |
| 168 | V | A | 0.2525 | |
| 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 | -1.4847 | |
| 178 | N | A | -1.3738 | |
| 179 | Q | A | -0.6684 | |
| 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 | 0.1787 | |
| 188 | K | A | -0.1888 | |
| 189 | V | A | 0.5946 | |
| 190 | D | A | -0.8133 | |
| 191 | A | A | -1.4921 | |
| 192 | R | A | -2.5669 | |
| 193 | R | A | -2.5332 | |
| 194 | F | A | -1.1351 | |
| 195 | A | A | -0.9152 | |
| 196 | A | A | 0.0000 | |
| 197 | F | A | 0.0000 | |
| 198 | C | A | 0.4760 | |
| 199 | S | A | 0.4126 | |
| 200 | P | A | 0.2190 | |
| 201 | N | A | -0.1699 | |
| 202 | L | A | 0.6742 | |
| 203 | L | A | 1.5483 | |
| 204 | P | A | 0.7087 | |
| 205 | L | A | 0.0000 | |
| 206 | A | A | 0.0000 | |
| 207 | T | A | -0.3351 | |
| 208 | V | A | -0.5711 | |
| 209 | G | A | -0.9765 | |
| 210 | A | A | -0.8618 | |
| 211 | D | A | -1.5846 | |
| 212 | I | A | -0.4266 | |
| 213 | T | A | -0.4624 | |
| 214 | I | A | -0.4992 | |
| 215 | N | A | -1.0343 | |
| 216 | R | A | -2.6610 | |
| 217 | E | A | -2.7312 | |
| 218 | L | A | -1.1528 | |
| 219 | V | A | -1.3612 | |
| 220 | R | A | -1.9136 | |
| 221 | K | A | -2.7060 | |
| 222 | V | A | -2.2065 | |
| 223 | D | A | -2.9647 | |
| 224 | G | A | -2.5911 | |
| 225 | K | A | -2.6646 | |
| 226 | A | A | -1.5715 | |
| 227 | G | A | -0.8948 | |
| 228 | L | A | -0.3327 | |
| 229 | V | A | 0.6553 | |
| 230 | V | A | 0.1956 | |
| 231 | H | A | 0.0034 | |
| 232 | S | A | -0.0119 | |
| 233 | S | A | -0.5055 | |
| 234 | M | A | 0.0000 | |
| 235 | E | A | -1.1339 | |
| 236 | Q | A | -1.6471 | |
| 237 | D | A | -1.4596 | |
| 238 | V | A | -0.6226 | |
| 239 | G | A | -0.0084 | |
| 240 | L | A | 0.1529 | |
| 241 | L | A | 0.0000 | |
| 242 | R | A | -1.5621 | |
| 243 | L | A | 0.0000 | |
| 244 | Y | A | 0.3601 | |
| 245 | P | A | 0.0252 | |
| 246 | G | A | -0.4276 | |
| 247 | I | A | 0.0000 | |
| 248 | P | A | -0.3686 | |
| 249 | A | A | -0.9391 | |
| 250 | A | A | -0.3473 | |
| 251 | L | A | 0.4024 | |
| 252 | V | A | 0.0000 | |
| 253 | R | A | -1.2786 | |
| 254 | A | A | -0.3946 | |
| 255 | F | A | 0.1354 | |
| 256 | L | A | 0.0000 | |
| 257 | Q | A | -1.2655 | |
| 258 | P | A | -0.9945 | |
| 259 | P | A | -0.9428 | |
| 260 | L | A | -0.9078 | |
| 261 | K | A | -1.5148 | |
| 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 | -0.0337 | |
| 269 | G | A | -0.2687 | |
| 270 | S | A | -0.4806 | |
| 271 | G | A | 0.0000 | |
| 272 | N | A | -0.0885 | |
| 273 | G | A | 0.0000 | |
| 274 | P | A | -0.3957 | |
| 275 | T | A | -0.5074 | |
| 276 | K | A | -1.3108 | |
| 277 | P | A | -1.5929 | |
| 278 | D | A | -2.4095 | |
| 279 | L | A | 0.0000 | |
| 280 | L | A | -1.3827 | |
| 281 | Q | A | -2.1365 | |
| 282 | E | A | -1.6820 | |
| 283 | L | A | 0.0000 | |
| 284 | R | A | -2.0977 | |
| 285 | V | A | -1.0926 | |
| 286 | A | A | 0.0000 | |
| 287 | T | A | -1.8186 | |
| 288 | E | A | -2.6095 | |
| 289 | R | A | -2.4734 | |
| 290 | G | A | -1.6364 | |
| 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 | 0.0000 | |
| 298 | H | A | -0.6267 | |
| 299 | C | A | 0.2900 | |
| 300 | L | A | 0.9184 | |
| 301 | Q | A | -0.7719 | |
| 302 | G | A | -0.7240 | |
| 303 | A | A | -0.3331 | |
| 304 | V | A | 0.0000 | |
| 305 | T | A | -0.3720 | |
| 306 | T | A | -0.3264 | |
| 307 | D | A | -1.2381 | |
| 308 | Y | A | 0.3360 | |
| 309 | A | A | 0.4387 | |
| 310 | A | A | 0.2407 | |
| 311 | G | A | 0.0000 | |
| 312 | M | A | 0.6870 | |
| 313 | A | A | 0.3516 | |
| 314 | M | A | 0.0000 | |
| 315 | A | A | -0.0583 | |
| 316 | G | A | -0.3996 | |
| 317 | A | A | 0.0000 | |
| 318 | G | A | -0.8287 | |
| 319 | V | A | 0.0000 | |
| 320 | I | A | 0.0000 | |
| 321 | S | A | 0.0169 | |
| 322 | G | A | 0.0000 | |
| 323 | F | A | 0.1261 | |
| 324 | D | A | -0.2296 | |
| 325 | M | A | 0.0000 | |
| 326 | T | A | 0.0075 | |
| 327 | S | A | 0.1939 | |
| 328 | E | A | 0.0000 | |
| 329 | A | A | 0.0000 | |
| 330 | A | A | 0.0000 | |
| 331 | L | A | 0.3756 | |
| 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 | -0.6582 | |
| 340 | Q | A | -0.4482 | |
| 341 | P | A | -0.4766 | |
| 342 | G | A | -0.2711 | |
| 343 | L | A | 0.0874 | |
| 344 | S | A | -0.3319 | |
| 345 | L | A | -0.3725 | |
| 346 | D | A | -1.6639 | |
| 347 | V | A | -0.4882 | |
| 348 | R | A | -0.7405 | |
| 349 | K | A | -1.5729 | |
| 350 | E | A | -2.2459 | |
| 351 | L | A | -1.1806 | |
| 352 | L | A | 0.0000 | |
| 353 | T | A | -1.3363 | |
| 354 | K | A | -1.9492 | |
| 355 | D | A | -1.4958 | |
| 356 | L | A | -0.6147 | |
| 357 | R | A | -0.7561 | |
| 358 | G | A | -0.5744 | |
| 359 | E | A | 0.0000 | |
| 360 | M | A | 0.0000 | |
| 361 | T | A | -0.5327 | |
| 362 | P | A | -0.6125 | |
| 363 | P | A | -0.9684 | |
| 364 | S | A | -1.2289 | |
| 365 | V | A | -0.7662 | |
| 366 | E | A | -3.1089 | |
| 367 | E | A | -3.7850 | |
| 368 | R | A | -3.7359 | |
| 369 | R | A | -3.4521 | |
| 370 | P | A | -2.3517 | |
| 371 | S | A | -1.7578 | |
| 372 | L | A | 0.0266 | |
| 373 | Q | A | -0.9802 | |
| 374 | G | A | -1.0164 | |
| 375 | N | A | -1.3122 | |
| 376 | T | A | -0.2734 | |
| 377 | L | A | 0.7447 | |
| 378 | G | A | 0.0718 | |
| 379 | G | A | 0.2324 | |
| 380 | G | A | 1.3385 | |
| 381 | V | A | 2.3025 | |
| 382 | S | A | 1.9479 | |
| 383 | W | A | 2.7098 | |
| 384 | L | A | 3.3856 | |
| 385 | L | A | 3.0592 | |
| 386 | S | A | 2.0133 | |
| 387 | L | A | 2.2206 | |
| 388 | S | A | 0.9287 | |
| 389 | G | A | -0.3514 | |
| 390 | S | A | -1.1777 | |
| 391 | Q | A | -2.1520 | |
| 392 | E | A | -2.5383 |
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 | -0.2386 | 4.6664 | View | CSV | PDB |
| 4.5 | -0.2897 | 4.6664 | View | CSV | PDB |
| 5.0 | -0.3533 | 4.6664 | View | CSV | PDB |
| 5.5 | -0.4205 | 4.6664 | View | CSV | PDB |
| 6.0 | -0.4829 | 4.6664 | View | CSV | PDB |
| 6.5 | -0.5333 | 4.6664 | View | CSV | PDB |
| 7.0 | -0.569 | 4.6664 | View | CSV | PDB |
| 7.5 | -0.5929 | 4.6664 | View | CSV | PDB |
| 8.0 | -0.6089 | 4.6664 | View | CSV | PDB |
| 8.5 | -0.6181 | 4.6664 | View | CSV | PDB |
| 9.0 | -0.62 | 4.6664 | 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