| Chain sequence(s) | MAGIAIKLAKDREAAEGLGSHERAIKYLNQDYETLRNECLEAGALFQDPSFPALPSSLGYKELGPYSSKTRGIEWKRPTEICADPQFIIGGATRTDICQGALGDCWLLAAIASLTLNEEILARVVPPDQSFQENYAGIFHFQFWQYGEWVEVVVDDRLPTKDGELLFVHSAEGSEFWSALLEKAYAKINGCYEALSGGATTEGFEDFTGGIAEWYELRKPPPNLFKIIQKALEKGSLLGCSIDITSAADSEAVTYQKLVKGHAYSVTGAEEVESSGSLQKLIRIRNPWGQVEWTGKWNDNCPSWNTVDPEVRANLTERQEDGEFWMSFSDFLRHYSRLEICNLTPDTLTCDSYKKWKLTKMDGNWRRGSTAGGCRNYPNTFWMNPQYLIKLEEEDEDEEDGERGCTFLVGLIQKHRRRQRKMGEDMHTIGFGIYEVPEELTGQTNIHLGKNFFLTTRARERSDTFINLREVLNRFKLPPGEYVLVPSTFEPHKDGDFCIRVFSEKKADYQAVDDEIEANIEEIDANEEDIDDGFRRLFVQLAGEDAEISAFELQTILRRVLAKRQDIKSDGFSIETCKIMVDMLDEDGSGKLGLKEFYILWTKIQKYQKIYREIDVDRSGTMNSYEMRKALEEAGFKLPCQLHQVIVARFADDELIIDFDNFVRCLVRLETLFKIFKQLDPENTGTIQLNLASWLSFSVL 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 globular. Max score is recommended for pH analysis. (00:00:09)
[INFO] FoldX: Starting FoldX energy minimization (00:00:10)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:53:45)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/e764aac2bd0c20/tmp/folded.pdb (00:53:45)
[INFO] Main: Simulation completed successfully. (01:01:06)
|
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 | 1.3825 | |
| 2 | A | A | 0.7145 | |
| 3 | G | A | 0.7216 | |
| 4 | I | A | 1.6726 | |
| 5 | A | A | 0.7570 | |
| 6 | I | A | 0.0874 | |
| 7 | K | A | -1.6990 | |
| 8 | L | A | -1.0151 | |
| 9 | A | A | -1.7809 | |
| 10 | K | A | -3.5380 | |
| 11 | D | A | -4.0175 | |
| 12 | R | A | -4.0675 | |
| 13 | E | A | -3.6729 | |
| 14 | A | A | -2.8590 | |
| 15 | A | A | -2.4875 | |
| 16 | E | A | -3.2356 | |
| 17 | G | A | -2.3504 | |
| 18 | L | A | -2.4550 | |
| 19 | G | A | 0.0000 | |
| 20 | S | A | -1.9128 | |
| 21 | H | A | -2.1566 | |
| 22 | E | A | -2.7715 | |
| 23 | R | A | -3.0361 | |
| 24 | A | A | -1.7990 | |
| 25 | I | A | -1.1647 | |
| 26 | K | A | -1.5360 | |
| 27 | Y | A | -0.3539 | |
| 28 | L | A | 0.3268 | |
| 29 | N | A | -1.1688 | |
| 30 | Q | A | -0.9763 | |
| 31 | D | A | -1.2886 | |
| 32 | Y | A | -1.2734 | |
| 33 | E | A | -1.9978 | |
| 34 | T | A | -1.4435 | |
| 35 | L | A | -1.1452 | |
| 36 | R | A | -1.6461 | |
| 37 | N | A | -2.3706 | |
| 38 | E | A | -2.6796 | |
| 39 | C | A | -1.5495 | |
| 40 | L | A | -1.2348 | |
| 41 | E | A | -2.4351 | |
| 42 | A | A | -1.3038 | |
| 43 | G | A | -0.8968 | |
| 44 | A | A | -0.3343 | |
| 45 | L | A | 0.3948 | |
| 46 | F | A | 0.0000 | |
| 47 | Q | A | -1.1038 | |
| 48 | D | A | 0.0000 | |
| 49 | P | A | -0.6529 | |
| 50 | S | A | -0.1735 | |
| 51 | F | A | 0.0000 | |
| 52 | P | A | -0.0030 | |
| 53 | A | A | 0.0871 | |
| 54 | L | A | 1.1591 | |
| 55 | P | A | 0.2646 | |
| 56 | S | A | 0.0218 | |
| 57 | S | A | 0.0000 | |
| 58 | L | A | 0.0000 | |
| 59 | G | A | 0.0000 | |
| 60 | Y | A | -1.1360 | |
| 61 | K | A | -2.4831 | |
| 62 | E | A | -2.5860 | |
| 63 | L | A | 0.0000 | |
| 64 | G | A | 0.0000 | |
| 65 | P | A | -0.2789 | |
| 66 | Y | A | 0.2594 | |
| 67 | S | A | -1.0235 | |
| 68 | S | A | -1.1760 | |
| 69 | K | A | -1.5670 | |
| 70 | T | A | -1.7094 | |
| 71 | R | A | -2.4099 | |
| 72 | G | A | -2.2525 | |
| 73 | I | A | -2.0680 | |
| 74 | E | A | -2.5783 | |
| 75 | W | A | -1.0584 | |
| 76 | K | A | -1.5563 | |
| 77 | R | A | 0.0000 | |
| 78 | P | A | 0.0000 | |
| 79 | T | A | -1.1813 | |
| 80 | E | A | -1.8930 | |
| 81 | I | A | -1.0244 | |
| 82 | C | A | -0.7247 | |
| 83 | A | A | -0.9594 | |
| 84 | D | A | -2.0486 | |
| 85 | P | A | 0.0000 | |
| 86 | Q | A | -0.7553 | |
| 87 | F | A | 0.0000 | |
| 88 | I | A | 0.4785 | |
| 89 | I | A | 0.5191 | |
| 90 | G | A | -0.0799 | |
| 91 | G | A | -0.4770 | |
| 92 | A | A | -0.2806 | |
| 93 | T | A | -0.3488 | |
| 94 | R | A | -0.4174 | |
| 95 | T | A | -0.6115 | |
| 96 | D | A | 0.0000 | |
| 97 | I | A | 0.0000 | |
| 98 | C | A | -0.2726 | |
| 99 | Q | A | -0.3043 | |
| 100 | G | A | -0.2926 | |
| 101 | A | A | -0.1284 | |
| 102 | L | A | 0.0000 | |
| 103 | G | A | -0.6303 | |
| 104 | D | A | 0.0000 | |
| 105 | C | A | -0.3117 | |
| 106 | W | A | 0.0000 | |
| 107 | L | A | 0.0000 | |
| 108 | L | A | 0.0000 | |
| 109 | A | A | 0.0000 | |
| 110 | A | A | 0.0000 | |
| 111 | I | A | 0.0000 | |
| 112 | A | A | 0.0000 | |
| 113 | S | A | 0.0000 | |
| 114 | L | A | 0.0000 | |
| 115 | T | A | -0.6737 | |
| 116 | L | A | -0.2624 | |
| 117 | N | A | -1.4263 | |
| 118 | E | A | -2.7288 | |
| 119 | E | A | -2.6996 | |
| 120 | I | A | 0.0000 | |
| 121 | L | A | 0.0000 | |
| 122 | A | A | -1.5293 | |
| 123 | R | A | -1.2174 | |
| 124 | V | A | 0.0000 | |
| 125 | V | A | 0.0000 | |
| 126 | P | A | -0.7891 | |
| 127 | P | A | -1.1120 | |
| 128 | D | A | -2.1398 | |
| 129 | Q | A | 0.0000 | |
| 130 | S | A | -1.5971 | |
| 131 | F | A | 0.0000 | |
| 132 | Q | A | -2.5666 | |
| 133 | E | A | -3.0758 | |
| 134 | N | A | -2.1632 | |
| 135 | Y | A | -1.0801 | |
| 136 | A | A | 0.0000 | |
| 137 | G | A | 0.0000 | |
| 138 | I | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | H | A | -0.3957 | |
| 141 | F | A | 0.0000 | |
| 142 | Q | A | -0.4763 | |
| 143 | F | A | 0.0000 | |
| 144 | W | A | 0.0000 | |
| 145 | Q | A | -0.5059 | |
| 146 | Y | A | -0.8229 | |
| 147 | G | A | -0.9630 | |
| 148 | E | A | -1.0077 | |
| 149 | W | A | 0.0000 | |
| 150 | V | A | 0.0000 | |
| 151 | E | A | -1.0586 | |
| 152 | V | A | 0.0000 | |
| 153 | V | A | 0.0000 | |
| 154 | V | A | 0.0000 | |
| 155 | D | A | 0.0000 | |
| 156 | D | A | 0.0000 | |
| 157 | R | A | -0.9217 | |
| 158 | L | A | 0.0000 | |
| 159 | P | A | 0.0000 | |
| 160 | T | A | 0.0000 | |
| 161 | K | A | -2.7901 | |
| 162 | D | A | -3.0670 | |
| 163 | G | A | -2.6974 | |
| 164 | E | A | -2.8130 | |
| 165 | L | A | -1.3372 | |
| 166 | L | A | -0.8477 | |
| 167 | F | A | 0.0000 | |
| 168 | V | A | 0.0000 | |
| 169 | H | A | -0.6844 | |
| 170 | S | A | 0.0000 | |
| 171 | A | A | -0.9020 | |
| 172 | E | A | -1.5394 | |
| 173 | G | A | -1.4962 | |
| 174 | S | A | -0.8873 | |
| 175 | E | A | 0.0000 | |
| 176 | F | A | 0.0000 | |
| 177 | W | A | 0.0000 | |
| 178 | S | A | 0.0000 | |
| 179 | A | A | 0.0000 | |
| 180 | L | A | 0.0000 | |
| 181 | L | A | 0.0000 | |
| 182 | E | A | 0.0000 | |
| 183 | K | A | 0.0000 | |
| 184 | A | A | 0.0000 | |
| 185 | Y | A | 0.0000 | |
| 186 | A | A | 0.0000 | |
| 187 | K | A | 0.0000 | |
| 188 | I | A | 0.0000 | |
| 189 | N | A | -0.7564 | |
| 190 | G | A | -0.7490 | |
| 191 | C | A | 0.0000 | |
| 192 | Y | A | 0.0000 | |
| 193 | E | A | 0.0000 | |
| 194 | A | A | 0.0000 | |
| 195 | L | A | 0.0000 | |
| 196 | S | A | -0.5679 | |
| 197 | G | A | -0.6005 | |
| 198 | G | A | -0.4221 | |
| 199 | A | A | -0.1200 | |
| 200 | T | A | 0.0000 | |
| 201 | T | A | 0.0000 | |
| 202 | E | A | 0.0000 | |
| 203 | G | A | 0.0000 | |
| 204 | F | A | 0.0000 | |
| 205 | E | A | 0.0000 | |
| 206 | D | A | 0.0000 | |
| 207 | F | A | 0.0000 | |
| 208 | T | A | 0.0000 | |
| 209 | G | A | -0.5198 | |
| 210 | G | A | 0.0000 | |
| 211 | I | A | 0.0000 | |
| 212 | A | A | 0.0000 | |
| 213 | E | A | 0.0000 | |
| 214 | W | A | 0.0185 | |
| 215 | Y | A | -0.8897 | |
| 216 | E | A | -2.2561 | |
| 217 | L | A | 0.0000 | |
| 218 | R | A | -3.4034 | |
| 219 | K | A | -3.0164 | |
| 220 | P | A | -1.9203 | |
| 221 | P | A | -1.1274 | |
| 222 | P | A | -1.0569 | |
| 223 | N | A | -1.3413 | |
| 224 | L | A | 0.0000 | |
| 225 | F | A | 0.0000 | |
| 226 | K | A | -2.4335 | |
| 227 | I | A | -1.5241 | |
| 228 | I | A | 0.0000 | |
| 229 | Q | A | -2.4075 | |
| 230 | K | A | -2.9956 | |
| 231 | A | A | 0.0000 | |
| 232 | L | A | -1.6392 | |
| 233 | E | A | -2.7565 | |
| 234 | K | A | -2.0609 | |
| 235 | G | A | -1.5276 | |
| 236 | S | A | 0.0000 | |
| 237 | L | A | 0.0000 | |
| 238 | L | A | 0.0000 | |
| 239 | G | A | 0.0000 | |
| 240 | C | A | 0.0000 | |
| 241 | S | A | -0.7430 | |
| 242 | I | A | 0.0000 | |
| 243 | D | A | -1.8074 | |
| 244 | I | A | -0.6379 | |
| 245 | T | A | -0.3410 | |
| 246 | S | A | -0.3090 | |
| 247 | A | A | -0.1965 | |
| 248 | A | A | -0.3181 | |
| 249 | D | A | -0.7697 | |
| 250 | S | A | -1.0966 | |
| 251 | E | A | -1.3781 | |
| 252 | A | A | -0.2326 | |
| 253 | V | A | 0.8197 | |
| 254 | T | A | 0.4999 | |
| 255 | Y | A | 1.1121 | |
| 256 | Q | A | -0.0354 | |
| 257 | K | A | -0.4995 | |
| 258 | L | A | 0.0000 | |
| 259 | V | A | 0.0000 | |
| 260 | K | A | -1.2398 | |
| 261 | G | A | -1.2163 | |
| 262 | H | A | 0.0000 | |
| 263 | A | A | 0.0000 | |
| 264 | Y | A | 0.0000 | |
| 265 | S | A | 0.0000 | |
| 266 | V | A | 0.0000 | |
| 267 | T | A | 0.0000 | |
| 268 | G | A | -0.4681 | |
| 269 | A | A | -1.4213 | |
| 270 | E | A | -1.8166 | |
| 271 | E | A | -1.6276 | |
| 272 | V | A | 0.0000 | |
| 273 | E | A | -2.1252 | |
| 274 | S | A | 0.0000 | |
| 275 | S | A | -1.0899 | |
| 276 | G | A | -0.8488 | |
| 277 | S | A | -0.4437 | |
| 278 | L | A | 0.0636 | |
| 279 | Q | A | -0.9429 | |
| 280 | K | A | -1.3532 | |
| 281 | L | A | 0.0000 | |
| 282 | I | A | 0.0000 | |
| 283 | R | A | -0.4669 | |
| 284 | I | A | 0.0000 | |
| 285 | R | A | 0.0000 | |
| 286 | N | A | 0.0000 | |
| 287 | P | A | 0.0000 | |
| 288 | W | A | -0.2360 | |
| 289 | G | A | -0.9466 | |
| 290 | Q | A | -1.5344 | |
| 291 | V | A | -0.7033 | |
| 292 | E | A | -1.2825 | |
| 293 | W | A | 0.0000 | |
| 294 | T | A | -0.8657 | |
| 295 | G | A | -1.1349 | |
| 296 | K | A | -1.7640 | |
| 297 | W | A | 0.0000 | |
| 298 | N | A | -1.6844 | |
| 299 | D | A | -2.7342 | |
| 300 | N | A | -2.4150 | |
| 301 | C | A | -1.3861 | |
| 302 | P | A | -1.1963 | |
| 303 | S | A | -1.0843 | |
| 304 | W | A | 0.0000 | |
| 305 | N | A | -1.8513 | |
| 306 | T | A | -1.6548 | |
| 307 | V | A | 0.0000 | |
| 308 | D | A | -2.9894 | |
| 309 | P | A | -2.3774 | |
| 310 | E | A | -2.6392 | |
| 311 | V | A | -1.7668 | |
| 312 | R | A | -2.2408 | |
| 313 | A | A | -1.9151 | |
| 314 | N | A | -1.9076 | |
| 315 | L | A | -1.2268 | |
| 316 | T | A | -2.0571 | |
| 317 | E | A | -3.7810 | |
| 318 | R | A | -4.1204 | |
| 319 | Q | A | -3.9119 | |
| 320 | E | A | -3.4326 | |
| 321 | D | A | -2.2993 | |
| 322 | G | A | 0.0000 | |
| 323 | E | A | -1.5437 | |
| 324 | F | A | 0.0000 | |
| 325 | W | A | 0.0000 | |
| 326 | M | A | 0.0000 | |
| 327 | S | A | 0.0000 | |
| 328 | F | A | 0.0000 | |
| 329 | S | A | -0.9227 | |
| 330 | D | A | -1.2574 | |
| 331 | F | A | 0.0000 | |
| 332 | L | A | -1.6426 | |
| 333 | R | A | -2.2707 | |
| 334 | H | A | -1.6429 | |
| 335 | Y | A | 0.0000 | |
| 336 | S | A | -2.0322 | |
| 337 | R | A | -1.6486 | |
| 338 | L | A | 0.0000 | |
| 339 | E | A | 0.0000 | |
| 340 | I | A | 0.0000 | |
| 341 | C | A | 0.0000 | |
| 342 | N | A | -0.3410 | |
| 343 | L | A | 0.0000 | |
| 344 | T | A | 0.0000 | |
| 345 | P | A | -1.6851 | |
| 346 | D | A | -1.9336 | |
| 347 | T | A | 0.0000 | |
| 348 | L | A | -0.9606 | |
| 349 | T | A | -0.6811 | |
| 350 | C | A | -0.4127 | |
| 351 | D | A | -2.0570 | |
| 352 | S | A | -1.3657 | |
| 353 | Y | A | -1.4986 | |
| 354 | K | A | -2.8366 | |
| 355 | K | A | -3.0530 | |
| 356 | W | A | -1.8699 | |
| 357 | K | A | -1.6164 | |
| 358 | L | A | -0.7464 | |
| 359 | T | A | -0.7867 | |
| 360 | K | A | -1.6069 | |
| 361 | M | A | 0.0000 | |
| 362 | D | A | -2.3062 | |
| 363 | G | A | -1.5413 | |
| 364 | N | A | -1.7099 | |
| 365 | W | A | 0.0000 | |
| 366 | R | A | -2.3316 | |
| 367 | R | A | -2.6307 | |
| 368 | G | A | 0.0000 | |
| 369 | S | A | 0.0000 | |
| 370 | T | A | 0.0000 | |
| 371 | A | A | 0.0000 | |
| 372 | G | A | 0.0000 | |
| 373 | G | A | 0.0000 | |
| 374 | C | A | 0.0000 | |
| 375 | R | A | -1.2100 | |
| 376 | N | A | -1.5217 | |
| 377 | Y | A | -0.6834 | |
| 378 | P | A | -1.0501 | |
| 379 | N | A | -1.4899 | |
| 380 | T | A | -0.8065 | |
| 381 | F | A | 0.0000 | |
| 382 | W | A | -0.4813 | |
| 383 | M | A | 0.0000 | |
| 384 | N | A | 0.0000 | |
| 385 | P | A | 0.0000 | |
| 386 | Q | A | 0.0000 | |
| 387 | Y | A | 0.0000 | |
| 388 | L | A | 0.0000 | |
| 389 | I | A | 0.0000 | |
| 390 | K | A | -2.1359 | |
| 391 | L | A | 0.0000 | |
| 392 | E | A | -3.8865 | |
| 393 | E | A | -4.2685 | |
| 394 | E | A | -4.5166 | |
| 395 | D | A | -4.1955 | |
| 396 | E | A | -4.3936 | |
| 397 | D | A | -5.1803 | |
| 398 | E | A | -5.8181 | |
| 399 | E | A | -5.0384 | |
| 400 | D | A | -4.5344 | |
| 401 | G | A | -4.0007 | |
| 402 | E | A | -4.6300 | |
| 403 | R | A | -4.8146 | |
| 404 | G | A | 0.0000 | |
| 405 | C | A | 0.0000 | |
| 406 | T | A | -1.4977 | |
| 407 | F | A | 0.0000 | |
| 408 | L | A | 0.0000 | |
| 409 | V | A | 0.0000 | |
| 410 | G | A | 0.0000 | |
| 411 | L | A | 0.0000 | |
| 412 | I | A | 0.0000 | |
| 413 | Q | A | 0.0000 | |
| 414 | K | A | -1.2423 | |
| 415 | H | A | -1.4577 | |
| 416 | R | A | 0.0000 | |
| 417 | R | A | 0.0000 | |
| 418 | R | A | -2.1506 | |
| 419 | Q | A | -1.9091 | |
| 420 | R | A | -2.1170 | |
| 421 | K | A | -1.8374 | |
| 422 | M | A | -0.5229 | |
| 423 | G | A | -1.3530 | |
| 424 | E | A | -2.0144 | |
| 425 | D | A | -2.1296 | |
| 426 | M | A | -1.0609 | |
| 427 | H | A | 0.0000 | |
| 428 | T | A | -0.1415 | |
| 429 | I | A | 0.0000 | |
| 430 | G | A | 0.0000 | |
| 431 | F | A | 0.0000 | |
| 432 | G | A | 0.0000 | |
| 433 | I | A | 0.0000 | |
| 434 | Y | A | 0.0000 | |
| 435 | E | A | -1.9347 | |
| 436 | V | A | -1.3210 | |
| 437 | P | A | -1.6691 | |
| 438 | E | A | -2.8573 | |
| 439 | E | A | -2.6903 | |
| 440 | L | A | -1.5170 | |
| 441 | T | A | -1.6971 | |
| 442 | G | A | -1.3584 | |
| 443 | Q | A | -1.1291 | |
| 444 | T | A | -1.1540 | |
| 445 | N | A | -1.5754 | |
| 446 | I | A | -0.7698 | |
| 447 | H | A | -0.7194 | |
| 448 | L | A | 0.0000 | |
| 449 | G | A | -0.7259 | |
| 450 | K | A | -1.2490 | |
| 451 | N | A | -1.2942 | |
| 452 | F | A | -0.5265 | |
| 453 | F | A | 0.0000 | |
| 454 | L | A | -0.1352 | |
| 455 | T | A | -0.3343 | |
| 456 | T | A | -1.0063 | |
| 457 | R | A | -2.0612 | |
| 458 | A | A | -2.1389 | |
| 459 | R | A | -2.0358 | |
| 460 | E | A | -2.5630 | |
| 461 | R | A | -2.7551 | |
| 462 | S | A | 0.0000 | |
| 463 | D | A | -2.4222 | |
| 464 | T | A | -0.9004 | |
| 465 | F | A | 0.1459 | |
| 466 | I | A | 0.2833 | |
| 467 | N | A | -0.6848 | |
| 468 | L | A | -0.0221 | |
| 469 | R | A | 0.0000 | |
| 470 | E | A | 0.0000 | |
| 471 | V | A | 0.0000 | |
| 472 | L | A | 0.0000 | |
| 473 | N | A | -1.5166 | |
| 474 | R | A | -1.8117 | |
| 475 | F | A | 0.0000 | |
| 476 | K | A | -1.6102 | |
| 477 | L | A | 0.0000 | |
| 478 | P | A | -1.7286 | |
| 479 | P | A | -2.0250 | |
| 480 | G | A | -1.5482 | |
| 481 | E | A | -1.5086 | |
| 482 | Y | A | 0.0000 | |
| 483 | V | A | 0.0000 | |
| 484 | L | A | 0.0000 | |
| 485 | V | A | 0.0000 | |
| 486 | P | A | 0.0000 | |
| 487 | S | A | 0.0000 | |
| 488 | T | A | 0.0000 | |
| 489 | F | A | 0.1996 | |
| 490 | E | A | -0.6730 | |
| 491 | P | A | -1.1492 | |
| 492 | H | A | -1.7749 | |
| 493 | K | A | -1.9170 | |
| 494 | D | A | -2.3573 | |
| 495 | G | A | -1.6867 | |
| 496 | D | A | -1.7647 | |
| 497 | F | A | 0.0000 | |
| 498 | C | A | 0.0000 | |
| 499 | I | A | 0.0000 | |
| 500 | R | A | 0.0000 | |
| 501 | V | A | 0.0000 | |
| 502 | F | A | 0.0000 | |
| 503 | S | A | 0.0000 | |
| 504 | E | A | -2.5561 | |
| 505 | K | A | -3.6556 | |
| 506 | K | A | -3.4499 | |
| 507 | A | A | -2.7685 | |
| 508 | D | A | -2.6184 | |
| 509 | Y | A | -1.4069 | |
| 510 | Q | A | -1.2495 | |
| 511 | A | A | -0.6658 | |
| 512 | V | A | 0.0000 | |
| 513 | D | A | -1.0696 | |
| 514 | D | A | -1.5791 | |
| 515 | E | A | -1.7962 | |
| 516 | I | A | 0.1976 | |
| 517 | E | A | -1.5967 | |
| 518 | A | A | -1.5702 | |
| 519 | N | A | -2.6181 | |
| 520 | I | A | -1.9139 | |
| 521 | E | A | -2.9522 | |
| 522 | E | A | -3.0582 | |
| 523 | I | A | -1.9102 | |
| 524 | D | A | -3.0921 | |
| 525 | A | A | 0.0000 | |
| 526 | N | A | -3.6872 | |
| 527 | E | A | -4.0221 | |
| 528 | E | A | -4.3195 | |
| 529 | D | A | -4.4726 | |
| 530 | I | A | 0.0000 | |
| 531 | D | A | -3.9649 | |
| 532 | D | A | -3.7557 | |
| 533 | G | A | -2.3379 | |
| 534 | F | A | -1.5522 | |
| 535 | R | A | -2.2242 | |
| 536 | R | A | -2.2532 | |
| 537 | L | A | -0.5516 | |
| 538 | F | A | 0.0000 | |
| 539 | V | A | 0.1332 | |
| 540 | Q | A | -0.8602 | |
| 541 | L | A | -0.5073 | |
| 542 | A | A | 0.0000 | |
| 543 | G | A | -1.9776 | |
| 544 | E | A | -2.8724 | |
| 545 | D | A | -2.8709 | |
| 546 | A | A | -1.5543 | |
| 547 | E | A | -1.6737 | |
| 548 | I | A | 0.0000 | |
| 549 | S | A | -0.6437 | |
| 550 | A | A | 0.0000 | |
| 551 | F | A | 1.1319 | |
| 552 | E | A | -0.2756 | |
| 553 | L | A | 0.0000 | |
| 554 | Q | A | -0.7999 | |
| 555 | T | A | -0.9068 | |
| 556 | I | A | 0.0000 | |
| 557 | L | A | 0.0000 | |
| 558 | R | A | -3.1276 | |
| 559 | R | A | -2.8396 | |
| 560 | V | A | -1.3649 | |
| 561 | L | A | -2.2081 | |
| 562 | A | A | -2.5357 | |
| 563 | K | A | -2.7793 | |
| 564 | R | A | -2.5972 | |
| 565 | Q | A | -2.4770 | |
| 566 | D | A | -2.1413 | |
| 567 | I | A | 0.0000 | |
| 568 | K | A | -2.6652 | |
| 569 | S | A | -2.3796 | |
| 570 | D | A | -2.5293 | |
| 571 | G | A | -2.0190 | |
| 572 | F | A | 0.0000 | |
| 573 | S | A | -0.9301 | |
| 574 | I | A | -0.2756 | |
| 575 | E | A | -1.6235 | |
| 576 | T | A | 0.0000 | |
| 577 | C | A | 0.0000 | |
| 578 | K | A | -1.8907 | |
| 579 | I | A | -1.4336 | |
| 580 | M | A | 0.0000 | |
| 581 | V | A | 0.0000 | |
| 582 | D | A | -2.5999 | |
| 583 | M | A | 0.0000 | |
| 584 | L | A | -1.6362 | |
| 585 | D | A | -2.7064 | |
| 586 | E | A | -3.3624 | |
| 587 | D | A | -3.1398 | |
| 588 | G | A | -2.4964 | |
| 589 | S | A | -1.9346 | |
| 590 | G | A | -2.0724 | |
| 591 | K | A | -2.0521 | |
| 592 | L | A | 0.0000 | |
| 593 | G | A | -1.3834 | |
| 594 | L | A | -0.5366 | |
| 595 | K | A | -2.2228 | |
| 596 | E | A | -1.0126 | |
| 597 | F | A | 0.0000 | |
| 598 | Y | A | -0.4723 | |
| 599 | I | A | -0.3392 | |
| 600 | L | A | 0.0000 | |
| 601 | W | A | -0.1655 | |
| 602 | T | A | -0.2844 | |
| 603 | K | A | 0.0000 | |
| 604 | I | A | 0.0000 | |
| 605 | Q | A | -1.8290 | |
| 606 | K | A | -1.8270 | |
| 607 | Y | A | 0.0000 | |
| 608 | Q | A | -1.7507 | |
| 609 | K | A | -2.5488 | |
| 610 | I | A | 0.0000 | |
| 611 | Y | A | 0.0000 | |
| 612 | R | A | -1.8568 | |
| 613 | E | A | -2.4400 | |
| 614 | I | A | -1.4137 | |
| 615 | D | A | 0.0000 | |
| 616 | V | A | -0.1199 | |
| 617 | D | A | -2.0790 | |
| 618 | R | A | -2.4944 | |
| 619 | S | A | -1.7044 | |
| 620 | G | A | 0.0000 | |
| 621 | T | A | -1.1729 | |
| 622 | M | A | 0.0000 | |
| 623 | N | A | -0.9532 | |
| 624 | S | A | 0.0000 | |
| 625 | Y | A | -0.4919 | |
| 626 | E | A | -0.2543 | |
| 627 | M | A | 0.0000 | |
| 628 | R | A | 0.0000 | |
| 629 | K | A | -2.1796 | |
| 630 | A | A | 0.0000 | |
| 631 | L | A | 0.0000 | |
| 632 | E | A | -3.5604 | |
| 633 | E | A | -3.3394 | |
| 634 | A | A | -2.1464 | |
| 635 | G | A | -2.4244 | |
| 636 | F | A | 0.0000 | |
| 637 | K | A | -2.1357 | |
| 638 | L | A | 0.0000 | |
| 639 | P | A | 0.0000 | |
| 640 | C | A | 0.0000 | |
| 641 | Q | A | -1.1082 | |
| 642 | L | A | 0.1604 | |
| 643 | H | A | 0.0000 | |
| 644 | Q | A | -0.9890 | |
| 645 | V | A | -0.1541 | |
| 646 | I | A | 0.0000 | |
| 647 | V | A | 0.0000 | |
| 648 | A | A | -1.4912 | |
| 649 | R | A | -2.0540 | |
| 650 | F | A | 0.0000 | |
| 651 | A | A | -2.0168 | |
| 652 | D | A | -3.4304 | |
| 653 | D | A | -3.3508 | |
| 654 | E | A | -3.2403 | |
| 655 | L | A | -2.0550 | |
| 656 | I | A | -1.3289 | |
| 657 | I | A | 0.0000 | |
| 658 | D | A | -1.4138 | |
| 659 | F | A | 0.0000 | |
| 660 | D | A | 0.0000 | |
| 661 | N | A | -0.8641 | |
| 662 | F | A | 0.0000 | |
| 663 | V | A | 0.0000 | |
| 664 | R | A | -0.7750 | |
| 665 | C | A | 0.0000 | |
| 666 | L | A | 0.0000 | |
| 667 | V | A | 0.0000 | |
| 668 | R | A | -0.5874 | |
| 669 | L | A | 0.0000 | |
| 670 | E | A | 0.0000 | |
| 671 | T | A | 0.0000 | |
| 672 | L | A | -0.0072 | |
| 673 | F | A | -0.2729 | |
| 674 | K | A | -1.2511 | |
| 675 | I | A | -0.1564 | |
| 676 | F | A | -0.2202 | |
| 677 | K | A | -2.3514 | |
| 678 | Q | A | -1.8275 | |
| 679 | L | A | -0.4939 | |
| 680 | D | A | -1.8133 | |
| 681 | P | A | -2.0625 | |
| 682 | E | A | -2.9595 | |
| 683 | N | A | -2.6663 | |
| 684 | T | A | -1.6479 | |
| 685 | G | A | -1.2459 | |
| 686 | T | A | -0.6520 | |
| 687 | I | A | -0.0091 | |
| 688 | Q | A | -0.6404 | |
| 689 | L | A | 0.4619 | |
| 690 | N | A | -0.0817 | |
| 691 | L | A | 1.7131 | |
| 692 | A | A | 1.1684 | |
| 693 | S | A | 0.8694 | |
| 694 | W | A | 1.9852 | |
| 695 | L | A | 2.3693 | |
| 696 | S | A | 1.5620 | |
| 697 | F | A | 1.6594 | |
| 698 | S | A | 1.6090 | |
| 699 | V | A | 2.4172 | |
| 700 | L | A | 1.0995 |
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 | -0.6673 | 3.9623 | View | CSV | PDB |
| 4.5 | -0.7601 | 3.9623 | View | CSV | PDB |
| 5.0 | -0.8802 | 3.9623 | View | CSV | PDB |
| 5.5 | -1.0082 | 3.9623 | View | CSV | PDB |
| 6.0 | -1.1227 | 3.9623 | View | CSV | PDB |
| 6.5 | -1.2062 | 3.9623 | View | CSV | PDB |
| 7.0 | -1.252 | 3.9623 | View | CSV | PDB |
| 7.5 | -1.2671 | 3.9623 | View | CSV | PDB |
| 8.0 | -1.2631 | 3.9623 | View | CSV | PDB |
| 8.5 | -1.2462 | 3.9623 | View | CSV | PDB |
| 9.0 | -1.2173 | 3.9623 | 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