| Chain sequence(s) | MPAIAVLAAAAAAWCFLQVDSRHLDALAGGAALNNANFLDNDQWLSTVSQYDRDKYWNRFRDGIQDDYFRNWNPNKPFDQALDPSKDPCLKVKCSPHKVCVTQDYQTALCVSRKHLLPRQKKGNVAHKHWLGPSNLVKCKPCPVAQSAMVCGSDGHTYTSKCKLEFHACSTGKSLNSLCDGPCPCLPEPEPLKPKAEKSACTDKELRNLASRLKDWFGALHEDANRVIKPTSSDPAQGRFDTSILPICKDSLGWMFNKLDMNYDLLLDHSEINAIYLDKYEPCIKPLFNSCDSFKDGKLSNNEWCYCFQKPAGLPCQNEMNRIQKLSKGKSLLGAFIPRCNEEGYYKATQCHGSTGQCWCVDKYGNELAGSRKQGTVSCEEEQETSGDFGSGGSVVLLDDLEDERELGPKDKEGKLRVRTRAVREDDEDEDDDKEDEVGYIW input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:08)
[INFO] FoldX: Starting FoldX energy minimization (00:00:09)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:20:27)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/da9249ea589b3f/tmp/folded.pdb (00:20:27)
[INFO] Main: Simulation completed successfully. (00:25:11)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 0.9416 | |
| 2 | P | A | 0.7157 | |
| 3 | A | A | 1.1318 | |
| 4 | I | A | 2.3882 | |
| 5 | A | A | 2.3015 | |
| 6 | V | A | 2.9762 | |
| 7 | L | A | 2.4536 | |
| 8 | A | A | 1.3521 | |
| 9 | A | A | 0.4448 | |
| 10 | A | A | 0.1477 | |
| 11 | A | A | 0.1402 | |
| 12 | A | A | 0.3832 | |
| 13 | A | A | 1.0467 | |
| 14 | W | A | 2.1320 | |
| 15 | C | A | 2.4422 | |
| 16 | F | A | 3.2716 | |
| 17 | L | A | 2.5553 | |
| 18 | Q | A | 0.5550 | |
| 19 | V | A | 0.9186 | |
| 20 | D | A | -1.7121 | |
| 21 | S | A | -1.8309 | |
| 22 | R | A | -2.7369 | |
| 23 | H | A | -1.6439 | |
| 24 | L | A | -0.1604 | |
| 25 | D | A | -1.1184 | |
| 26 | A | A | 0.1967 | |
| 27 | L | A | 1.1960 | |
| 28 | A | A | 0.2416 | |
| 29 | G | A | -0.2608 | |
| 30 | G | A | -0.2838 | |
| 31 | A | A | -0.0750 | |
| 32 | A | A | 0.2438 | |
| 33 | L | A | 0.6169 | |
| 34 | N | A | -1.2307 | |
| 35 | N | A | -1.5491 | |
| 36 | A | A | -0.9578 | |
| 37 | N | A | -0.8812 | |
| 38 | F | A | 0.8001 | |
| 39 | L | A | 0.5892 | |
| 40 | D | A | -1.8297 | |
| 41 | N | A | -2.2017 | |
| 42 | D | A | -2.5656 | |
| 43 | Q | A | -2.1614 | |
| 44 | W | A | -0.5216 | |
| 45 | L | A | -0.5535 | |
| 46 | S | A | -0.7956 | |
| 47 | T | A | -0.3283 | |
| 48 | V | A | -0.0707 | |
| 49 | S | A | -1.0975 | |
| 50 | Q | A | -1.4770 | |
| 51 | Y | A | -1.2879 | |
| 52 | D | A | -3.1678 | |
| 53 | R | A | -3.6010 | |
| 54 | D | A | -3.5319 | |
| 55 | K | A | -3.0826 | |
| 56 | Y | A | -1.1312 | |
| 57 | W | A | -1.9491 | |
| 58 | N | A | -3.1525 | |
| 59 | R | A | -2.9639 | |
| 60 | F | A | -1.6592 | |
| 61 | R | A | -2.3283 | |
| 62 | D | A | -3.4422 | |
| 63 | G | A | -2.5233 | |
| 64 | I | A | -1.5652 | |
| 65 | Q | A | -2.4420 | |
| 66 | D | A | -3.4464 | |
| 67 | D | A | -2.7202 | |
| 68 | Y | A | -0.6160 | |
| 69 | F | A | -1.2208 | |
| 70 | R | A | -2.6676 | |
| 71 | N | A | -2.5211 | |
| 72 | W | A | -1.4062 | |
| 73 | N | A | -2.3336 | |
| 74 | P | A | -1.6308 | |
| 75 | N | A | -2.3551 | |
| 76 | K | A | -2.7317 | |
| 77 | P | A | -1.3724 | |
| 78 | F | A | 0.0332 | |
| 79 | D | A | -1.5870 | |
| 80 | Q | A | -1.6995 | |
| 81 | A | A | 0.0207 | |
| 82 | L | A | 0.4603 | |
| 83 | D | A | -1.0406 | |
| 84 | P | A | -0.9285 | |
| 85 | S | A | -1.2650 | |
| 86 | K | A | -2.1356 | |
| 87 | D | A | -1.4050 | |
| 88 | P | A | -0.8755 | |
| 89 | C | A | 0.1165 | |
| 90 | L | A | 0.1160 | |
| 91 | K | A | -1.3202 | |
| 92 | V | A | -0.1084 | |
| 93 | K | A | -1.5012 | |
| 94 | C | A | -0.7814 | |
| 95 | S | A | -1.0711 | |
| 96 | P | A | -1.4453 | |
| 97 | H | A | -2.2148 | |
| 98 | K | A | -1.9858 | |
| 99 | V | A | -0.4591 | |
| 100 | C | A | 0.6588 | |
| 101 | V | A | 0.9482 | |
| 102 | T | A | -0.3922 | |
| 103 | Q | A | -1.3853 | |
| 104 | D | A | -1.7051 | |
| 105 | Y | A | -0.7297 | |
| 106 | Q | A | -1.7205 | |
| 107 | T | A | -0.7010 | |
| 108 | A | A | 0.2638 | |
| 109 | L | A | 1.6179 | |
| 110 | C | A | 0.5920 | |
| 111 | V | A | -0.2391 | |
| 112 | S | A | -1.7812 | |
| 113 | R | A | -2.8392 | |
| 114 | K | A | -2.9310 | |
| 115 | H | A | -1.9572 | |
| 116 | L | A | -0.3821 | |
| 117 | L | A | -0.1099 | |
| 118 | P | A | -1.1872 | |
| 119 | R | A | -3.1299 | |
| 120 | Q | A | -3.2023 | |
| 121 | K | A | -4.0094 | |
| 122 | K | A | -3.3934 | |
| 123 | G | A | -2.0693 | |
| 124 | N | A | -1.3381 | |
| 125 | V | A | 0.5021 | |
| 126 | A | A | -0.4190 | |
| 127 | H | A | -1.6804 | |
| 128 | K | A | -1.9837 | |
| 129 | H | A | -1.1245 | |
| 130 | W | A | 0.7829 | |
| 131 | L | A | 1.3514 | |
| 132 | G | A | 0.3003 | |
| 133 | P | A | -0.1502 | |
| 134 | S | A | -0.3672 | |
| 135 | N | A | -0.6290 | |
| 136 | L | A | 0.8607 | |
| 137 | V | A | 0.4740 | |
| 138 | K | A | -1.1736 | |
| 139 | C | A | -1.1219 | |
| 140 | K | A | -2.1772 | |
| 141 | P | A | -1.1490 | |
| 142 | C | A | -0.3187 | |
| 143 | P | A | 0.2060 | |
| 144 | V | A | 1.3799 | |
| 145 | A | A | 0.2544 | |
| 146 | Q | A | -0.7844 | |
| 147 | S | A | -0.6242 | |
| 148 | A | A | -0.5463 | |
| 149 | M | A | -0.2903 | |
| 150 | V | A | 0.0000 | |
| 151 | C | A | 0.0000 | |
| 152 | G | A | 0.0000 | |
| 153 | S | A | -0.9722 | |
| 154 | D | A | -2.0898 | |
| 155 | G | A | -1.4007 | |
| 156 | H | A | -1.5754 | |
| 157 | T | A | -0.9652 | |
| 158 | Y | A | 0.0000 | |
| 159 | T | A | -0.5090 | |
| 160 | S | A | -0.9019 | |
| 161 | K | A | -1.6883 | |
| 162 | C | A | -1.3484 | |
| 163 | K | A | -1.6374 | |
| 164 | L | A | 0.0000 | |
| 165 | E | A | -2.6350 | |
| 166 | F | A | -1.3593 | |
| 167 | H | A | -1.2633 | |
| 168 | A | A | -1.6303 | |
| 169 | C | A | -1.1509 | |
| 170 | S | A | -0.6816 | |
| 171 | T | A | -0.6912 | |
| 172 | G | A | -1.1102 | |
| 173 | K | A | -2.5053 | |
| 174 | S | A | -1.7781 | |
| 175 | L | A | -1.6368 | |
| 176 | N | A | -1.7156 | |
| 177 | S | A | -0.9365 | |
| 178 | L | A | 0.4735 | |
| 179 | C | A | -0.3277 | |
| 180 | D | A | -1.3773 | |
| 181 | G | A | -0.4798 | |
| 182 | P | A | -0.4202 | |
| 183 | C | A | -0.4836 | |
| 184 | P | A | -0.0743 | |
| 185 | C | A | -0.0173 | |
| 186 | L | A | -0.0018 | |
| 187 | P | A | -1.1326 | |
| 188 | E | A | -2.3814 | |
| 189 | P | A | -1.7669 | |
| 190 | E | A | -2.4330 | |
| 191 | P | A | -1.2962 | |
| 192 | L | A | -0.3892 | |
| 193 | K | A | -1.9083 | |
| 194 | P | A | -1.7805 | |
| 195 | K | A | -2.6924 | |
| 196 | A | A | -2.4607 | |
| 197 | E | A | -3.1055 | |
| 198 | K | A | -2.9275 | |
| 199 | S | A | -1.5891 | |
| 200 | A | A | -1.2119 | |
| 201 | C | A | -1.4359 | |
| 202 | T | A | -2.0764 | |
| 203 | D | A | -3.1211 | |
| 204 | K | A | -3.3535 | |
| 205 | E | A | -2.6786 | |
| 206 | L | A | -2.2201 | |
| 207 | R | A | -2.2978 | |
| 208 | N | A | -1.9221 | |
| 209 | L | A | 0.0000 | |
| 210 | A | A | 0.0000 | |
| 211 | S | A | -1.6035 | |
| 212 | R | A | -1.4853 | |
| 213 | L | A | 0.0000 | |
| 214 | K | A | -1.8989 | |
| 215 | D | A | -2.3581 | |
| 216 | W | A | 0.0000 | |
| 217 | F | A | 0.0000 | |
| 218 | G | A | -1.8336 | |
| 219 | A | A | -1.5023 | |
| 220 | L | A | 0.0000 | |
| 221 | H | A | -2.2033 | |
| 222 | E | A | -2.9399 | |
| 223 | D | A | -1.7648 | |
| 224 | A | A | -1.4111 | |
| 225 | N | A | -2.0463 | |
| 226 | R | A | -2.0318 | |
| 227 | V | A | 0.4027 | |
| 228 | I | A | 0.9034 | |
| 229 | K | A | -1.1233 | |
| 230 | P | A | -1.1614 | |
| 231 | T | A | -0.7515 | |
| 232 | S | A | -1.4310 | |
| 233 | S | A | -1.4415 | |
| 234 | D | A | -2.4754 | |
| 235 | P | A | -1.8272 | |
| 236 | A | A | -1.6658 | |
| 237 | Q | A | -2.1625 | |
| 238 | G | A | -1.8648 | |
| 239 | R | A | -1.7901 | |
| 240 | F | A | 0.2344 | |
| 241 | D | A | -0.6914 | |
| 242 | T | A | -0.3760 | |
| 243 | S | A | 0.0944 | |
| 244 | I | A | 1.9220 | |
| 245 | L | A | 0.9067 | |
| 246 | P | A | 0.1007 | |
| 247 | I | A | -0.0389 | |
| 248 | C | A | 0.0000 | |
| 249 | K | A | -2.6557 | |
| 250 | D | A | -2.9248 | |
| 251 | S | A | -2.0576 | |
| 252 | L | A | 0.0000 | |
| 253 | G | A | 0.0000 | |
| 254 | W | A | -0.9706 | |
| 255 | M | A | 0.0000 | |
| 256 | F | A | 0.0000 | |
| 257 | N | A | -0.9063 | |
| 258 | K | A | -0.6611 | |
| 259 | L | A | 0.0000 | |
| 260 | D | A | 0.0000 | |
| 261 | M | A | -0.0936 | |
| 262 | N | A | -0.6986 | |
| 263 | Y | A | 0.4243 | |
| 264 | D | A | -0.3621 | |
| 265 | L | A | 0.3065 | |
| 266 | L | A | 0.0671 | |
| 267 | L | A | 0.0000 | |
| 268 | D | A | -1.6398 | |
| 269 | H | A | -1.8951 | |
| 270 | S | A | -1.2086 | |
| 271 | E | A | 0.0000 | |
| 272 | I | A | 0.0000 | |
| 273 | N | A | -1.5897 | |
| 274 | A | A | -0.2122 | |
| 275 | I | A | 0.0000 | |
| 276 | Y | A | -0.3127 | |
| 277 | L | A | 0.0648 | |
| 278 | D | A | -1.7716 | |
| 279 | K | A | -1.7941 | |
| 280 | Y | A | 0.0008 | |
| 281 | E | A | -0.8435 | |
| 282 | P | A | -0.8909 | |
| 283 | C | A | -1.0517 | |
| 284 | I | A | 0.0000 | |
| 285 | K | A | -2.1782 | |
| 286 | P | A | -1.3175 | |
| 287 | L | A | 0.0000 | |
| 288 | F | A | 0.0000 | |
| 289 | N | A | -1.6034 | |
| 290 | S | A | -1.2221 | |
| 291 | C | A | 0.0000 | |
| 292 | D | A | 0.0000 | |
| 293 | S | A | -0.2420 | |
| 294 | F | A | 0.3019 | |
| 295 | K | A | -1.9777 | |
| 296 | D | A | -2.3623 | |
| 297 | G | A | -1.8553 | |
| 298 | K | A | -1.4040 | |
| 299 | L | A | 0.0000 | |
| 300 | S | A | -0.0283 | |
| 301 | N | A | 0.0000 | |
| 302 | N | A | -0.1036 | |
| 303 | E | A | 0.0000 | |
| 304 | W | A | 0.0000 | |
| 305 | C | A | 0.0000 | |
| 306 | Y | A | 0.6915 | |
| 307 | C | A | 0.0000 | |
| 308 | F | A | 0.0000 | |
| 309 | Q | A | -0.5900 | |
| 310 | K | A | -0.4205 | |
| 311 | P | A | -0.3933 | |
| 312 | A | A | -0.3802 | |
| 313 | G | A | -0.5644 | |
| 314 | L | A | -0.4839 | |
| 315 | P | A | 0.0000 | |
| 316 | C | A | 0.0000 | |
| 317 | Q | A | -1.9292 | |
| 318 | N | A | -1.5705 | |
| 319 | E | A | -1.7786 | |
| 320 | M | A | -1.5234 | |
| 321 | N | A | -2.5122 | |
| 322 | R | A | -2.7187 | |
| 323 | I | A | -1.4259 | |
| 324 | Q | A | -2.5434 | |
| 325 | K | A | -3.0341 | |
| 326 | L | A | -1.0637 | |
| 327 | S | A | -1.8021 | |
| 328 | K | A | -2.6802 | |
| 329 | G | A | -2.1164 | |
| 330 | K | A | -1.9557 | |
| 331 | S | A | -0.5303 | |
| 332 | L | A | 0.6934 | |
| 333 | L | A | 1.2578 | |
| 334 | G | A | 0.5044 | |
| 335 | A | A | 0.8323 | |
| 336 | F | A | 0.9947 | |
| 337 | I | A | 0.9937 | |
| 338 | P | A | 0.0000 | |
| 339 | R | A | -0.9583 | |
| 340 | C | A | -1.5693 | |
| 341 | N | A | -2.2929 | |
| 342 | E | A | -2.9270 | |
| 343 | E | A | -2.7653 | |
| 344 | G | A | 0.0000 | |
| 345 | Y | A | -1.6083 | |
| 346 | Y | A | -1.7525 | |
| 347 | K | A | -1.9275 | |
| 348 | A | A | -2.0957 | |
| 349 | T | A | -0.9318 | |
| 350 | Q | A | 0.0000 | |
| 351 | C | A | -0.5614 | |
| 352 | H | A | -0.4530 | |
| 353 | G | A | -0.3446 | |
| 354 | S | A | -0.3012 | |
| 355 | T | A | -0.7575 | |
| 356 | G | A | -1.2498 | |
| 357 | Q | A | -1.9812 | |
| 358 | C | A | 0.0000 | |
| 359 | W | A | 0.0000 | |
| 360 | C | A | -1.2890 | |
| 361 | V | A | 0.0000 | |
| 362 | D | A | -2.1397 | |
| 363 | K | A | -2.2434 | |
| 364 | Y | A | -1.0904 | |
| 365 | G | A | -1.4747 | |
| 366 | N | A | -1.6959 | |
| 367 | E | A | -1.2567 | |
| 368 | L | A | 0.0645 | |
| 369 | A | A | -0.1960 | |
| 370 | G | A | -0.9334 | |
| 371 | S | A | -1.0567 | |
| 372 | R | A | -2.5296 | |
| 373 | K | A | -3.1244 | |
| 374 | Q | A | -2.5844 | |
| 375 | G | A | -1.4799 | |
| 376 | T | A | -0.7002 | |
| 377 | V | A | -0.9218 | |
| 378 | S | A | -0.7761 | |
| 379 | C | A | -1.5646 | |
| 380 | E | A | -3.3868 | |
| 381 | E | A | -4.5310 | |
| 382 | E | A | -4.3786 | |
| 383 | Q | A | -3.9183 | |
| 384 | E | A | -3.2966 | |
| 385 | T | A | -2.0949 | |
| 386 | S | A | -1.3518 | |
| 387 | G | A | -1.2829 | |
| 388 | D | A | -1.3103 | |
| 389 | F | A | 0.5308 | |
| 390 | G | A | -0.3169 | |
| 391 | S | A | -0.5791 | |
| 392 | G | A | -0.4598 | |
| 393 | G | A | -0.0721 | |
| 394 | S | A | 1.0362 | |
| 395 | V | A | 2.9921 | |
| 396 | V | A | 3.4904 | |
| 397 | L | A | 2.9785 | |
| 398 | L | A | 1.8479 | |
| 399 | D | A | -1.0918 | |
| 400 | D | A | -2.1494 | |
| 401 | L | A | -1.0889 | |
| 402 | E | A | -3.3053 | |
| 403 | D | A | -4.2124 | |
| 404 | E | A | -4.1672 | |
| 405 | R | A | -3.9626 | |
| 406 | E | A | -2.7259 | |
| 407 | L | A | -0.2542 | |
| 408 | G | A | -0.8339 | |
| 409 | P | A | -1.5454 | |
| 410 | K | A | -3.2744 | |
| 411 | D | A | -3.9778 | |
| 412 | K | A | -3.9372 | |
| 413 | E | A | -3.6124 | |
| 414 | G | A | -2.2663 | |
| 415 | K | A | -1.8961 | |
| 416 | L | A | 0.0628 | |
| 417 | R | A | -0.9955 | |
| 418 | V | A | 0.0828 | |
| 419 | R | A | -1.8216 | |
| 420 | T | A | -1.4866 | |
| 421 | R | A | -1.6361 | |
| 422 | A | A | -0.3603 | |
| 423 | V | A | -0.1470 | |
| 424 | R | A | -2.3530 | |
| 425 | E | A | -3.7510 | |
| 426 | D | A | -4.3046 | |
| 427 | D | A | -4.3112 | |
| 428 | E | A | -4.3548 | |
| 429 | D | A | -4.3334 | |
| 430 | E | A | -4.3551 | |
| 431 | D | A | -4.3064 | |
| 432 | D | A | -4.3473 | |
| 433 | D | A | -4.3416 | |
| 434 | K | A | -4.2797 | |
| 435 | E | A | -4.3335 | |
| 436 | D | A | -3.6417 | |
| 437 | E | A | -2.4462 | |
| 438 | V | A | 0.7188 | |
| 439 | G | A | 0.8870 | |
| 440 | Y | A | 2.6960 | |
| 441 | I | A | 3.2874 | |
| 442 | W | A | 2.4648 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.6017 | 6.7454 | View | CSV | PDB |
| 4.5 | -0.713 | 6.7454 | View | CSV | PDB |
| 5.0 | -0.8453 | 6.7454 | View | CSV | PDB |
| 5.5 | -0.9731 | 6.7454 | View | CSV | PDB |
| 6.0 | -1.0713 | 6.7454 | View | CSV | PDB |
| 6.5 | -1.1258 | 6.7454 | View | CSV | PDB |
| 7.0 | -1.1406 | 6.7454 | View | CSV | PDB |
| 7.5 | -1.1305 | 6.7454 | View | CSV | PDB |
| 8.0 | -1.1054 | 6.7454 | View | CSV | PDB |
| 8.5 | -1.066 | 6.7454 | View | CSV | PDB |
| 9.0 | -1.0086 | 6.7454 | 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