| Chain sequence(s) |
A: MARAVGPERRLLAVYTGGTIGMRSELGVLVPGTGLAAILRTLPMFHDEEHARARGLSEDTLVLPPASRNQRILYTVLECQPLFDSSDMTIAEWVCLAQTIKRHYEQYHGFVVIHGTDTMAFAASMLSFMLENLQKTVILTGAQVPIHALWSDGRENLLGALLMAGQYVIPEVCLFFQNQLFRGNRATKVDARRFAAFCSPNLLPLATVGADITINRELVRKVDGKAGLVVHSSMEQDVGLLRLYPGIPAALVRAFLQPPLKGVVMETFGSGNGPTKPDLLQELRVATERGLVIVNCTHCLQGAVTTDYAAGMAMAGAGVISGFDMTSEAALAKLSYVLGQPGLSLDVRKELLTKDLRGEMTPPSVEERRPSLQGNTLGGGVSWLLSLSGSQEADALRNALVP
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 (00:10:32)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f8a0aea78a7832a/tmp/folded.pdb (00:10:32)
[INFO] Main: Simulation completed successfully. (00:16:28)
|
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 | -0.6015 | |
| 2 | A | A | -0.0827 | |
| 3 | R | A | -1.0836 | |
| 4 | A | A | 0.0000 | |
| 5 | V | A | 0.9170 | |
| 6 | G | A | -0.2438 | |
| 7 | P | A | -1.1717 | |
| 8 | E | A | -1.3564 | |
| 9 | R | A | -0.9354 | |
| 10 | R | A | -1.3499 | |
| 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 | -0.3793 | |
| 20 | I | A | 0.0000 | |
| 21 | G | A | 0.0000 | |
| 22 | M | A | 0.0000 | |
| 23 | R | A | -1.4438 | |
| 24 | S | A | -0.6405 | |
| 25 | E | A | -0.8679 | |
| 26 | L | A | 0.9185 | |
| 27 | G | A | 0.4911 | |
| 28 | V | A | 1.5463 | |
| 29 | L | A | 0.6871 | |
| 30 | V | A | 0.1741 | |
| 31 | P | A | -0.5432 | |
| 32 | G | A | 0.0000 | |
| 33 | T | A | -0.5216 | |
| 34 | G | A | -0.3717 | |
| 35 | L | A | 0.0000 | |
| 36 | A | A | -0.7810 | |
| 37 | A | A | -0.5859 | |
| 38 | I | A | -0.0369 | |
| 39 | L | A | 0.0000 | |
| 40 | R | A | -1.3300 | |
| 41 | T | A | -0.4524 | |
| 42 | L | A | -0.2790 | |
| 43 | P | A | -0.5398 | |
| 44 | M | A | -0.0899 | |
| 45 | F | A | 0.0000 | |
| 46 | H | A | -1.2044 | |
| 47 | D | A | -2.1659 | |
| 48 | E | A | -3.5675 | |
| 49 | E | A | -3.6752 | |
| 50 | H | A | -2.8451 | |
| 51 | A | A | 0.0000 | |
| 52 | R | A | -3.8432 | |
| 53 | A | A | -2.5848 | |
| 54 | R | A | -3.0160 | |
| 55 | G | A | -2.0999 | |
| 56 | L | A | -1.7691 | |
| 57 | S | A | -1.8157 | |
| 58 | E | A | -2.7046 | |
| 59 | D | A | -2.0933 | |
| 60 | T | A | -1.2730 | |
| 61 | L | A | 0.0000 | |
| 62 | V | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | P | A | -0.8280 | |
| 65 | P | A | -1.1567 | |
| 66 | A | A | -0.8665 | |
| 67 | S | A | -1.7018 | |
| 68 | R | A | -2.7119 | |
| 69 | N | A | -2.4319 | |
| 70 | Q | A | -1.7073 | |
| 71 | R | A | -1.5786 | |
| 72 | I | A | 0.0000 | |
| 73 | L | A | 0.0000 | |
| 74 | Y | A | 0.0000 | |
| 75 | T | A | -0.6619 | |
| 76 | V | A | 0.0000 | |
| 77 | L | A | -0.1151 | |
| 78 | E | A | -0.6631 | |
| 79 | C | A | -0.4687 | |
| 80 | Q | A | -1.2565 | |
| 81 | P | A | -0.9950 | |
| 82 | L | A | -0.5089 | |
| 83 | F | A | -0.9558 | |
| 84 | D | A | -1.7943 | |
| 85 | S | A | 0.0000 | |
| 86 | S | A | -1.9060 | |
| 87 | D | A | -2.4458 | |
| 88 | M | A | 0.0000 | |
| 89 | T | A | -0.5917 | |
| 90 | I | A | -0.0073 | |
| 91 | A | A | 0.0038 | |
| 92 | E | A | -0.2601 | |
| 93 | W | A | 0.0000 | |
| 94 | V | A | 0.2428 | |
| 95 | C | A | 0.3595 | |
| 96 | L | A | 0.0000 | |
| 97 | A | A | 0.0000 | |
| 98 | Q | A | -1.3138 | |
| 99 | T | A | 0.0000 | |
| 100 | I | A | 0.0000 | |
| 101 | K | A | -2.3612 | |
| 102 | R | A | -3.1211 | |
| 103 | H | A | -2.4703 | |
| 104 | Y | A | 0.0000 | |
| 105 | E | A | -2.9763 | |
| 106 | Q | A | -2.6802 | |
| 107 | Y | A | 0.0000 | |
| 108 | H | A | -1.2191 | |
| 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 | -2.2398 | |
| 118 | T | A | -1.2675 | |
| 119 | M | A | 0.0000 | |
| 120 | A | A | 0.0000 | |
| 121 | F | A | 0.0949 | |
| 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 | -0.3197 | |
| 132 | N | A | -1.2698 | |
| 133 | L | A | 0.0000 | |
| 134 | Q | A | -1.4920 | |
| 135 | K | A | -0.3908 | |
| 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 | -0.7868 | |
| 144 | V | A | 0.4432 | |
| 145 | P | A | 0.0266 | |
| 146 | I | A | 0.0000 | |
| 147 | H | A | -0.1984 | |
| 148 | A | A | 0.7060 | |
| 149 | L | A | 2.0129 | |
| 150 | W | A | 1.8634 | |
| 151 | S | A | 0.7237 | |
| 152 | D | A | 0.0000 | |
| 153 | G | A | 0.0000 | |
| 154 | R | A | -0.7023 | |
| 155 | E | A | -1.3657 | |
| 156 | N | A | 0.0000 | |
| 157 | L | A | 0.0000 | |
| 158 | L | A | -0.0864 | |
| 159 | G | A | 0.0000 | |
| 160 | A | A | 0.0000 | |
| 161 | L | A | 0.0000 | |
| 162 | L | A | 0.3621 | |
| 163 | M | A | 0.0000 | |
| 164 | A | A | 0.0000 | |
| 165 | G | A | 0.0000 | |
| 166 | Q | A | -0.3253 | |
| 167 | Y | A | 0.0477 | |
| 168 | V | A | 0.3325 | |
| 169 | I | A | 0.0000 | |
| 170 | P | A | -0.6199 | |
| 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 | -0.9195 | |
| 178 | N | A | -0.8554 | |
| 179 | Q | A | -0.4386 | |
| 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 | 0.1120 | |
| 188 | K | A | -0.1745 | |
| 189 | V | A | 0.6074 | |
| 190 | D | A | -0.7855 | |
| 191 | A | A | -1.4858 | |
| 192 | R | A | -2.5394 | |
| 193 | R | A | -2.5004 | |
| 194 | F | A | -0.9815 | |
| 195 | A | A | -0.7435 | |
| 196 | A | A | 0.0000 | |
| 197 | F | A | 0.0000 | |
| 198 | C | A | 0.5356 | |
| 199 | S | A | 0.3874 | |
| 200 | P | A | 0.1907 | |
| 201 | N | A | -0.1630 | |
| 202 | L | A | 0.6621 | |
| 203 | L | A | 1.4902 | |
| 204 | P | A | 0.6025 | |
| 205 | L | A | 0.0000 | |
| 206 | A | A | 0.0000 | |
| 207 | T | A | -0.2599 | |
| 208 | V | A | -0.4296 | |
| 209 | G | A | -0.9220 | |
| 210 | A | A | -0.8636 | |
| 211 | D | A | -1.5885 | |
| 212 | I | A | -0.4011 | |
| 213 | T | A | -0.5225 | |
| 214 | I | A | -0.6360 | |
| 215 | N | A | -1.2711 | |
| 216 | R | A | -2.8991 | |
| 217 | E | A | -2.9432 | |
| 218 | L | A | -1.4449 | |
| 219 | V | A | -1.7219 | |
| 220 | R | A | -2.5870 | |
| 221 | K | A | -2.9601 | |
| 222 | V | A | -2.2437 | |
| 223 | D | A | -3.0826 | |
| 224 | G | A | -2.4821 | |
| 225 | K | A | -2.6223 | |
| 226 | A | A | -1.5940 | |
| 227 | G | A | -1.0105 | |
| 228 | L | A | -0.2898 | |
| 229 | V | A | 0.7258 | |
| 230 | V | A | 0.1828 | |
| 231 | H | A | -0.0136 | |
| 232 | S | A | -0.0936 | |
| 233 | S | A | -0.5301 | |
| 234 | M | A | 0.0000 | |
| 235 | E | A | -1.1378 | |
| 236 | Q | A | -1.6600 | |
| 237 | D | A | -1.4919 | |
| 238 | V | A | -0.6351 | |
| 239 | G | A | 0.0017 | |
| 240 | L | A | 0.1231 | |
| 241 | L | A | 0.0000 | |
| 242 | R | A | -1.5781 | |
| 243 | L | A | 0.0000 | |
| 244 | Y | A | 0.3175 | |
| 245 | P | A | 0.0622 | |
| 246 | G | A | -0.4445 | |
| 247 | I | A | 0.0000 | |
| 248 | P | A | -0.3739 | |
| 249 | A | A | -0.9333 | |
| 250 | A | A | -0.3734 | |
| 251 | L | A | 0.3441 | |
| 252 | V | A | 0.0000 | |
| 253 | R | A | -1.6224 | |
| 254 | A | A | -0.4478 | |
| 255 | F | A | 0.1966 | |
| 256 | L | A | 0.0000 | |
| 257 | Q | A | -1.2671 | |
| 258 | P | A | -0.9577 | |
| 259 | P | A | -0.9426 | |
| 260 | L | A | -0.8755 | |
| 261 | K | A | -1.4700 | |
| 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 | 0.1168 | |
| 269 | G | A | -0.2359 | |
| 270 | S | A | -0.4588 | |
| 271 | G | A | 0.0000 | |
| 272 | N | A | -0.1957 | |
| 273 | G | A | -0.0481 | |
| 274 | P | A | -0.4641 | |
| 275 | T | A | -0.8045 | |
| 276 | K | A | -1.4938 | |
| 277 | P | A | -1.4989 | |
| 278 | D | A | -2.2887 | |
| 279 | L | A | 0.0000 | |
| 280 | L | A | 0.0000 | |
| 281 | Q | A | -1.6161 | |
| 282 | E | A | 0.0000 | |
| 283 | L | A | 0.0000 | |
| 284 | R | A | -0.9609 | |
| 285 | V | A | -0.5941 | |
| 286 | A | A | 0.0000 | |
| 287 | T | A | -1.3921 | |
| 288 | E | A | -2.2713 | |
| 289 | R | A | -2.2448 | |
| 290 | G | A | -1.4782 | |
| 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 | -0.7787 | |
| 299 | C | A | 0.1688 | |
| 300 | L | A | 0.7073 | |
| 301 | Q | A | -0.8453 | |
| 302 | G | A | -0.7288 | |
| 303 | A | A | -0.3315 | |
| 304 | V | A | 0.0000 | |
| 305 | T | A | -0.4686 | |
| 306 | T | A | -0.8938 | |
| 307 | D | A | -1.5327 | |
| 308 | Y | A | 0.1851 | |
| 309 | A | A | 0.2318 | |
| 310 | A | A | 0.0589 | |
| 311 | G | A | 0.0000 | |
| 312 | M | A | 0.0835 | |
| 313 | A | A | 0.2270 | |
| 314 | M | A | 0.0000 | |
| 315 | A | A | -0.2950 | |
| 316 | G | A | -0.0816 | |
| 317 | A | A | 0.0000 | |
| 318 | G | A | -0.7308 | |
| 319 | V | A | 0.0000 | |
| 320 | I | A | 0.0000 | |
| 321 | S | A | 0.0372 | |
| 322 | G | A | 0.0000 | |
| 323 | F | A | 0.1419 | |
| 324 | D | A | 0.0000 | |
| 325 | M | A | 0.0000 | |
| 326 | T | A | -0.0793 | |
| 327 | S | A | 0.0569 | |
| 328 | E | A | 0.0470 | |
| 329 | A | A | 0.0000 | |
| 330 | A | A | 0.0000 | |
| 331 | L | A | 0.2966 | |
| 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 | -0.6701 | |
| 340 | Q | A | -0.4599 | |
| 341 | P | A | -0.4807 | |
| 342 | G | A | -0.2875 | |
| 343 | L | A | 0.0457 | |
| 344 | S | A | -0.3810 | |
| 345 | L | A | -0.4077 | |
| 346 | D | A | -1.7710 | |
| 347 | V | A | -0.6109 | |
| 348 | R | A | -0.8031 | |
| 349 | K | A | -1.6747 | |
| 350 | E | A | -2.4732 | |
| 351 | L | A | -1.4221 | |
| 352 | L | A | 0.0000 | |
| 353 | T | A | -1.5888 | |
| 354 | K | A | -2.4485 | |
| 355 | D | A | -1.5484 | |
| 356 | L | A | 0.0000 | |
| 357 | R | A | -0.9286 | |
| 358 | G | A | -0.7098 | |
| 359 | E | A | 0.0000 | |
| 360 | M | A | 0.0000 | |
| 361 | T | A | -0.5160 | |
| 362 | P | A | -0.8735 | |
| 363 | P | A | -1.2473 | |
| 364 | S | A | -1.2525 | |
| 365 | V | A | -0.6855 | |
| 366 | E | A | -2.8518 | |
| 367 | E | A | -3.6921 | |
| 368 | R | A | -3.7771 | |
| 369 | R | A | -3.6908 | |
| 370 | P | A | -1.9430 | |
| 371 | S | A | -1.6065 | |
| 372 | L | A | -0.3472 | |
| 373 | Q | A | -1.3733 | |
| 374 | G | A | -1.7439 | |
| 375 | N | A | -1.2178 | |
| 376 | T | A | -0.2203 | |
| 377 | L | A | 1.0302 | |
| 378 | G | A | 0.0000 | |
| 379 | G | A | -0.0272 | |
| 380 | G | A | 0.7438 | |
| 381 | V | A | 0.8860 | |
| 382 | S | A | 0.0000 | |
| 383 | W | A | 1.5202 | |
| 384 | L | A | 0.5967 | |
| 385 | L | A | 0.2541 | |
| 386 | S | A | 0.6269 | |
| 387 | L | A | 0.2574 | |
| 388 | S | A | -0.4766 | |
| 389 | G | A | -1.2412 | |
| 390 | S | A | -1.7046 | |
| 391 | Q | A | -2.7209 | |
| 392 | E | A | -2.9209 | |
| 393 | A | A | 0.0000 | |
| 394 | D | A | -3.2515 | |
| 395 | A | A | -2.1116 | |
| 396 | L | A | -0.9375 | |
| 397 | R | A | -1.1314 | |
| 398 | N | A | -1.0758 | |
| 399 | A | A | 0.1863 | |
| 400 | L | A | 1.6818 | |
| 401 | V | A | 1.7665 | |
| 402 | P | A | 0.4994 |
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 | -0.2921 | 4.0666 | View | CSV | PDB |
| 4.5 | -0.3435 | 4.0731 | View | CSV | PDB |
| 5.0 | -0.409 | 4.0878 | View | CSV | PDB |
| 5.5 | -0.4791 | 4.1114 | View | CSV | PDB |
| 6.0 | -0.5445 | 4.1355 | View | CSV | PDB |
| 6.5 | -0.5977 | 4.1513 | View | CSV | PDB |
| 7.0 | -0.6352 | 4.1584 | View | CSV | PDB |
| 7.5 | -0.6597 | 4.161 | View | CSV | PDB |
| 8.0 | -0.6757 | 4.1619 | View | CSV | PDB |
| 8.5 | -0.685 | 4.1621 | View | CSV | PDB |
| 9.0 | -0.6867 | 4.1622 | 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