| Chain sequence(s) | MKAPIPHLILLYATFTQSLKVVTKRGSADGCTDWSVDIKKYQVLVGEPVRIKCALFYGYIRTNYTLAQSAGLSLMWYKSSGPGDFEEPIAFDGSRMSKEEDSIWFRPTLLQDSGLYACVIRNSTYCMKVSISLTVGENDTGLCYNSKMKYFEKAELSKSKEISCRDIEDFLLPTREPEILWYKECRTKTWRPSIVFKRDTLLIKEVKEDDIGNYTCELKYGGFVVRRTTELTVTAPLTDKPPKLLYPMESKLTIQETQLGGSANLTCRAFFGYSGDVSPLIYWMKGEKFIEDLDENRVWESDIRILKEHLGEQEVSISLIVDSVEEGDLGNYSCYVENGNGRRHASVLLHKRELMYTVELAGGLGAILLLLVCSVTIYKCYKIEIMLFYRNHFGAEELDGDNKDYDAYLSYTKVDPDQWNQETGEEERFALEILPDMLEKHYGYKLFIPDRDLIPTGTYIEDVARCVDQSKRLIIVMTPNYVVRRGWSIFELETRLRNMLVTGEIKVILIECSELRGIMNYQEVEALKHTIKLLTVIKWHGPKCNKLNSKFWKRLQYEMPFKRIEPITHEQALDVSEQGPFGELQTVSAISMAAATSTALATAHPDLRSTFHNTYHSQMRQKHYYRSYEYDVPPTGTLPLTSIGNQHTYCNIPMTLINGQRPQTKSSREPNPDEAHTNSAILPLLARETSISSVIW 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] (00:00:00)
[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 partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:14:02)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/128902df3ab673/tmp/folded.pdb (00:14:02)
[INFO] Main: Simulation completed successfully. (00:24:41)
|
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 | 0.2461 | |
| 2 | K | A | -1.2243 | |
| 3 | A | A | -0.2808 | |
| 4 | P | A | 0.1826 | |
| 5 | I | A | 2.0295 | |
| 6 | P | A | 1.5125 | |
| 7 | H | A | 1.4285 | |
| 8 | L | A | 3.3266 | |
| 9 | I | A | 4.1159 | |
| 10 | L | A | 3.7905 | |
| 11 | L | A | 3.6632 | |
| 12 | Y | A | 3.6351 | |
| 13 | A | A | 2.4952 | |
| 14 | T | A | 1.8623 | |
| 15 | F | A | 2.5952 | |
| 16 | T | A | 0.8425 | |
| 17 | Q | A | -0.5239 | |
| 18 | S | A | 0.1729 | |
| 19 | L | A | 1.3977 | |
| 20 | K | A | 0.1697 | |
| 21 | V | A | 1.9975 | |
| 22 | V | A | 1.4531 | |
| 23 | T | A | -0.3972 | |
| 24 | K | A | -1.9981 | |
| 25 | R | A | -2.6108 | |
| 26 | G | A | -2.0591 | |
| 27 | S | A | -1.7095 | |
| 28 | A | A | -1.2832 | |
| 29 | D | A | -2.0232 | |
| 30 | G | A | -1.6439 | |
| 31 | C | A | -0.9198 | |
| 32 | T | A | -0.9985 | |
| 33 | D | A | -1.3140 | |
| 34 | W | A | 0.0820 | |
| 35 | S | A | 0.0559 | |
| 36 | V | A | 0.3754 | |
| 37 | D | A | 0.4088 | |
| 38 | I | A | 0.9506 | |
| 39 | K | A | -1.2473 | |
| 40 | K | A | -1.8950 | |
| 41 | Y | A | -1.3168 | |
| 42 | Q | A | -1.3459 | |
| 43 | V | A | 0.0000 | |
| 44 | L | A | 0.0000 | |
| 45 | V | A | 0.2146 | |
| 46 | G | A | 0.3099 | |
| 47 | E | A | 0.0000 | |
| 48 | P | A | 0.0000 | |
| 49 | V | A | 0.0000 | |
| 50 | R | A | -0.9329 | |
| 51 | I | A | 0.0000 | |
| 52 | K | A | -0.5025 | |
| 53 | C | A | 0.0000 | |
| 54 | A | A | 0.4557 | |
| 55 | L | A | 0.0000 | |
| 56 | F | A | 0.3378 | |
| 57 | Y | A | 0.9341 | |
| 58 | G | A | 0.1477 | |
| 59 | Y | A | 0.4019 | |
| 60 | I | A | -0.2520 | |
| 61 | R | A | -1.4113 | |
| 62 | T | A | -0.5726 | |
| 63 | N | A | -0.2929 | |
| 64 | Y | A | -0.0546 | |
| 65 | T | A | -0.0870 | |
| 66 | L | A | 0.5161 | |
| 67 | A | A | 0.0000 | |
| 68 | Q | A | -0.9536 | |
| 69 | S | A | -0.3734 | |
| 70 | A | A | -0.3078 | |
| 71 | G | A | -1.0469 | |
| 72 | L | A | -0.8518 | |
| 73 | S | A | -0.9523 | |
| 74 | L | A | 0.0000 | |
| 75 | M | A | -0.0299 | |
| 76 | W | A | 0.0000 | |
| 77 | Y | A | -0.5807 | |
| 78 | K | A | -1.2127 | |
| 79 | S | A | -1.2294 | |
| 80 | S | A | -1.1241 | |
| 81 | G | A | -0.8594 | |
| 82 | P | A | -0.8434 | |
| 83 | G | A | -1.1572 | |
| 84 | D | A | -1.6827 | |
| 85 | F | A | -0.0773 | |
| 86 | E | A | -1.5793 | |
| 87 | E | A | -2.1683 | |
| 88 | P | A | -1.1104 | |
| 89 | I | A | -0.5438 | |
| 90 | A | A | -0.4008 | |
| 91 | F | A | -0.6102 | |
| 92 | D | A | -1.9172 | |
| 93 | G | A | -1.5549 | |
| 94 | S | A | -1.2520 | |
| 95 | R | A | -1.0019 | |
| 96 | M | A | -1.0141 | |
| 97 | S | A | 0.0000 | |
| 98 | K | A | -1.8552 | |
| 99 | E | A | -2.0452 | |
| 100 | E | A | -2.2657 | |
| 101 | D | A | 0.0000 | |
| 102 | S | A | 0.0000 | |
| 103 | I | A | 0.0000 | |
| 104 | W | A | 0.0000 | |
| 105 | F | A | 0.0000 | |
| 106 | R | A | -0.7541 | |
| 107 | P | A | -0.1248 | |
| 108 | T | A | 0.0000 | |
| 109 | L | A | 0.4074 | |
| 110 | L | A | 0.2287 | |
| 111 | Q | A | -0.6668 | |
| 112 | D | A | 0.0000 | |
| 113 | S | A | -0.2891 | |
| 114 | G | A | -0.4002 | |
| 115 | L | A | -0.5774 | |
| 116 | Y | A | 0.0000 | |
| 117 | A | A | 0.0000 | |
| 118 | C | A | 0.0000 | |
| 119 | V | A | 0.0000 | |
| 120 | I | A | 0.0000 | |
| 121 | R | A | -1.4213 | |
| 122 | N | A | -1.2431 | |
| 123 | S | A | -0.7031 | |
| 124 | T | A | -0.8557 | |
| 125 | Y | A | -0.3911 | |
| 126 | C | A | -0.8846 | |
| 127 | M | A | -0.4576 | |
| 128 | K | A | -0.5935 | |
| 129 | V | A | 0.0000 | |
| 130 | S | A | -0.0124 | |
| 131 | I | A | 0.0000 | |
| 132 | S | A | 0.0000 | |
| 133 | L | A | 0.0000 | |
| 134 | T | A | -0.4259 | |
| 135 | V | A | 0.0000 | |
| 136 | G | A | -1.1960 | |
| 137 | E | A | -1.8890 | |
| 138 | N | A | -2.0844 | |
| 139 | D | A | -1.5792 | |
| 140 | T | A | -0.8079 | |
| 141 | G | A | -0.4725 | |
| 142 | L | A | -0.5232 | |
| 143 | C | A | -0.6987 | |
| 144 | Y | A | 0.0000 | |
| 145 | N | A | 0.0000 | |
| 146 | S | A | -1.2085 | |
| 147 | K | A | -1.9997 | |
| 148 | M | A | -0.8845 | |
| 149 | K | A | -0.2881 | |
| 150 | Y | A | 0.5188 | |
| 151 | F | A | 1.3558 | |
| 152 | E | A | -0.5572 | |
| 153 | K | A | -1.1933 | |
| 154 | A | A | 0.0000 | |
| 155 | E | A | -1.2652 | |
| 156 | L | A | -1.2332 | |
| 157 | S | A | -1.8931 | |
| 158 | K | A | -2.3922 | |
| 159 | S | A | -2.3459 | |
| 160 | K | A | -2.2032 | |
| 161 | E | A | -1.9180 | |
| 162 | I | A | 0.0000 | |
| 163 | S | A | -1.7262 | |
| 164 | C | A | 0.0000 | |
| 165 | R | A | -2.8503 | |
| 166 | D | A | -2.9036 | |
| 167 | I | A | 0.0000 | |
| 168 | E | A | -2.5552 | |
| 169 | D | A | -1.5457 | |
| 170 | F | A | -0.6698 | |
| 171 | L | A | -0.2597 | |
| 172 | L | A | 0.3635 | |
| 173 | P | A | -0.4864 | |
| 174 | T | A | -0.9316 | |
| 175 | R | A | -2.5195 | |
| 176 | E | A | -3.5009 | |
| 177 | P | A | -2.6129 | |
| 178 | E | A | -2.8820 | |
| 179 | I | A | -1.3209 | |
| 180 | L | A | 0.3802 | |
| 181 | W | A | 0.0000 | |
| 182 | Y | A | -0.7471 | |
| 183 | K | A | -1.1487 | |
| 184 | E | A | -1.1837 | |
| 185 | C | A | -1.0926 | |
| 186 | R | A | -2.2497 | |
| 187 | T | A | -1.4853 | |
| 188 | K | A | -1.8706 | |
| 189 | T | A | -0.9316 | |
| 190 | W | A | -0.3203 | |
| 191 | R | A | -0.6162 | |
| 192 | P | A | -0.3583 | |
| 193 | S | A | -0.5787 | |
| 194 | I | A | 0.0000 | |
| 195 | V | A | 0.3119 | |
| 196 | F | A | 0.1783 | |
| 197 | K | A | -2.0653 | |
| 198 | R | A | -3.1849 | |
| 199 | D | A | -2.2679 | |
| 200 | T | A | -1.4132 | |
| 201 | L | A | 0.0000 | |
| 202 | L | A | -0.8840 | |
| 203 | I | A | 0.0000 | |
| 204 | K | A | -2.3569 | |
| 205 | E | A | -2.5006 | |
| 206 | V | A | 0.0000 | |
| 207 | K | A | -2.6656 | |
| 208 | E | A | -2.3470 | |
| 209 | D | A | -2.3783 | |
| 210 | D | A | 0.0000 | |
| 211 | I | A | -0.1517 | |
| 212 | G | A | -0.2516 | |
| 213 | N | A | -0.0344 | |
| 214 | Y | A | 0.0000 | |
| 215 | T | A | 0.0000 | |
| 216 | C | A | 0.0000 | |
| 217 | E | A | -0.4192 | |
| 218 | L | A | 0.0000 | |
| 219 | K | A | -1.6710 | |
| 220 | Y | A | -0.5374 | |
| 221 | G | A | -0.6724 | |
| 222 | G | A | -0.6017 | |
| 223 | F | A | -0.0906 | |
| 224 | V | A | -0.1983 | |
| 225 | V | A | 0.0000 | |
| 226 | R | A | -0.7626 | |
| 227 | R | A | 0.0000 | |
| 228 | T | A | 0.0000 | |
| 229 | T | A | 0.0000 | |
| 230 | E | A | 0.0772 | |
| 231 | L | A | 0.0000 | |
| 232 | T | A | -0.2033 | |
| 233 | V | A | 0.0000 | |
| 234 | T | A | 0.0000 | |
| 235 | A | A | 0.0000 | |
| 236 | P | A | -0.1759 | |
| 237 | L | A | 0.3998 | |
| 238 | T | A | -1.1882 | |
| 239 | D | A | -2.6918 | |
| 240 | K | A | -3.1830 | |
| 241 | P | A | -2.7532 | |
| 242 | P | A | 0.0000 | |
| 243 | K | A | -2.3698 | |
| 244 | L | A | 0.0000 | |
| 245 | L | A | 0.1891 | |
| 246 | Y | A | 0.1547 | |
| 247 | P | A | 0.0000 | |
| 248 | M | A | -0.5762 | |
| 249 | E | A | -1.8885 | |
| 250 | S | A | -1.3076 | |
| 251 | K | A | -1.1343 | |
| 252 | L | A | 0.7081 | |
| 253 | T | A | 0.6758 | |
| 254 | I | A | 0.8678 | |
| 255 | Q | A | -0.8792 | |
| 256 | E | A | -3.1269 | |
| 257 | T | A | 0.0000 | |
| 258 | Q | A | -3.0390 | |
| 259 | L | A | -1.9104 | |
| 260 | G | A | -1.5518 | |
| 261 | G | A | -1.1923 | |
| 262 | S | A | -1.3968 | |
| 263 | A | A | 0.0000 | |
| 264 | N | A | -1.1544 | |
| 265 | L | A | 0.0000 | |
| 266 | T | A | -0.3850 | |
| 267 | C | A | 0.0000 | |
| 268 | R | A | -0.3140 | |
| 269 | A | A | 0.0000 | |
| 270 | F | A | -0.8598 | |
| 271 | F | A | 0.0000 | |
| 272 | G | A | -1.0679 | |
| 273 | Y | A | 0.0000 | |
| 274 | S | A | -0.5244 | |
| 275 | G | A | -0.3114 | |
| 276 | D | A | -1.0626 | |
| 277 | V | A | 0.8797 | |
| 278 | S | A | 0.4968 | |
| 279 | P | A | 0.6870 | |
| 280 | L | A | 1.0463 | |
| 281 | I | A | 0.0000 | |
| 282 | Y | A | 0.4293 | |
| 283 | W | A | 0.0000 | |
| 284 | M | A | 0.0000 | |
| 285 | K | A | -1.5616 | |
| 286 | G | A | -1.9527 | |
| 287 | E | A | -2.6186 | |
| 288 | K | A | -2.7978 | |
| 289 | F | A | -1.3850 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -3.2729 | |
| 292 | D | A | -3.3121 | |
| 293 | L | A | -2.7674 | |
| 294 | D | A | -3.6644 | |
| 295 | E | A | -3.9857 | |
| 296 | N | A | -2.8854 | |
| 297 | R | A | -2.4049 | |
| 298 | V | A | 0.0000 | |
| 299 | W | A | -1.6401 | |
| 300 | E | A | -1.1828 | |
| 301 | S | A | -1.0685 | |
| 302 | D | A | -1.6279 | |
| 303 | I | A | -0.1887 | |
| 304 | R | A | -0.3814 | |
| 305 | I | A | 0.5913 | |
| 306 | L | A | 0.2001 | |
| 307 | K | A | -2.2127 | |
| 308 | E | A | -2.8557 | |
| 309 | H | A | -2.4962 | |
| 310 | L | A | -1.1753 | |
| 311 | G | A | -1.5831 | |
| 312 | E | A | -1.7227 | |
| 313 | Q | A | -1.5122 | |
| 314 | E | A | -1.4296 | |
| 315 | V | A | 0.0000 | |
| 316 | S | A | 0.0000 | |
| 317 | I | A | 0.0000 | |
| 318 | S | A | 0.0000 | |
| 319 | L | A | 0.0000 | |
| 320 | I | A | -0.5166 | |
| 321 | V | A | 0.0000 | |
| 322 | D | A | -1.8381 | |
| 323 | S | A | -1.4748 | |
| 324 | V | A | 0.0000 | |
| 325 | E | A | -3.1192 | |
| 326 | E | A | -3.0933 | |
| 327 | G | A | -1.8004 | |
| 328 | D | A | 0.0000 | |
| 329 | L | A | -1.3860 | |
| 330 | G | A | -0.7003 | |
| 331 | N | A | -0.4541 | |
| 332 | Y | A | 0.0000 | |
| 333 | S | A | 0.0000 | |
| 334 | C | A | 0.0000 | |
| 335 | Y | A | -0.6266 | |
| 336 | V | A | 0.0000 | |
| 337 | E | A | -1.6027 | |
| 338 | N | A | -1.4400 | |
| 339 | G | A | -1.7960 | |
| 340 | N | A | -2.5359 | |
| 341 | G | A | -2.2275 | |
| 342 | R | A | -2.6024 | |
| 343 | R | A | -2.7418 | |
| 344 | H | A | -2.0795 | |
| 345 | A | A | 0.0000 | |
| 346 | S | A | -0.2097 | |
| 347 | V | A | 0.0000 | |
| 348 | L | A | 0.3443 | |
| 349 | L | A | 0.0000 | |
| 350 | H | A | -2.5984 | |
| 351 | K | A | -3.6112 | |
| 352 | R | A | -3.7925 | |
| 353 | E | A | -2.2766 | |
| 354 | L | A | 0.9692 | |
| 355 | M | A | 1.9500 | |
| 356 | Y | A | 2.2273 | |
| 357 | T | A | 1.6880 | |
| 358 | V | A | 2.0391 | |
| 359 | E | A | 0.0387 | |
| 360 | L | A | 1.2314 | |
| 361 | A | A | 0.8465 | |
| 362 | G | A | 0.1596 | |
| 363 | G | A | 0.8870 | |
| 364 | L | A | 2.5019 | |
| 365 | G | A | 1.7925 | |
| 366 | A | A | 2.6068 | |
| 367 | I | A | 4.4708 | |
| 368 | L | A | 4.8875 | |
| 369 | L | A | 4.8922 | |
| 370 | L | A | 4.9518 | |
| 371 | L | A | 5.2062 | |
| 372 | V | A | 5.2160 | |
| 373 | C | A | 3.8478 | |
| 374 | S | A | 3.3089 | |
| 375 | V | A | 3.5838 | |
| 376 | T | A | 2.5052 | |
| 377 | I | A | 2.9938 | |
| 378 | Y | A | 1.9125 | |
| 379 | K | A | 0.1160 | |
| 380 | C | A | 1.0318 | |
| 381 | Y | A | 0.9523 | |
| 382 | K | A | -0.2314 | |
| 383 | I | A | -0.3801 | |
| 384 | E | A | -0.4007 | |
| 385 | I | A | 0.8167 | |
| 386 | M | A | 0.6585 | |
| 387 | L | A | 0.0000 | |
| 388 | F | A | 1.3301 | |
| 389 | Y | A | 1.5500 | |
| 390 | R | A | 0.2102 | |
| 391 | N | A | -0.2697 | |
| 392 | H | A | 0.0474 | |
| 393 | F | A | 1.4715 | |
| 394 | G | A | -0.3035 | |
| 395 | A | A | -0.9213 | |
| 396 | E | A | -2.3345 | |
| 397 | E | A | -2.6659 | |
| 398 | L | A | -1.0655 | |
| 399 | D | A | -2.6211 | |
| 400 | G | A | -2.8725 | |
| 401 | D | A | -3.2507 | |
| 402 | N | A | -3.3577 | |
| 403 | K | A | -3.2165 | |
| 404 | D | A | -3.1504 | |
| 405 | Y | A | -1.9024 | |
| 406 | D | A | 0.0000 | |
| 407 | A | A | 0.0000 | |
| 408 | Y | A | 0.0000 | |
| 409 | L | A | 0.0000 | |
| 410 | S | A | 0.0000 | |
| 411 | Y | A | -0.4344 | |
| 412 | T | A | -1.3127 | |
| 413 | K | A | -2.2855 | |
| 414 | V | A | -2.1677 | |
| 415 | D | A | -2.9064 | |
| 416 | P | A | -2.1956 | |
| 417 | D | A | -2.7737 | |
| 418 | Q | A | -2.2601 | |
| 419 | W | A | -1.2277 | |
| 420 | N | A | -1.8690 | |
| 421 | Q | A | -2.4076 | |
| 422 | E | A | -2.7455 | |
| 423 | T | A | -1.9696 | |
| 424 | G | A | 0.0000 | |
| 425 | E | A | -2.3840 | |
| 426 | E | A | 0.0000 | |
| 427 | E | A | -1.8582 | |
| 428 | R | A | -2.4477 | |
| 429 | F | A | 0.0000 | |
| 430 | A | A | 0.0000 | |
| 431 | L | A | -1.2790 | |
| 432 | E | A | -2.0522 | |
| 433 | I | A | -1.2487 | |
| 434 | L | A | 0.0000 | |
| 435 | P | A | 0.0000 | |
| 436 | D | A | -2.7070 | |
| 437 | M | A | 0.0000 | |
| 438 | L | A | 0.0000 | |
| 439 | E | A | -2.3684 | |
| 440 | K | A | -3.0434 | |
| 441 | H | A | -1.8744 | |
| 442 | Y | A | -1.6392 | |
| 443 | G | A | -2.0053 | |
| 444 | Y | A | 0.0000 | |
| 445 | K | A | -2.0025 | |
| 446 | L | A | 0.0000 | |
| 447 | F | A | 0.0000 | |
| 448 | I | A | 0.0000 | |
| 449 | P | A | -1.2657 | |
| 450 | D | A | -2.6859 | |
| 451 | R | A | -2.5249 | |
| 452 | D | A | -1.3229 | |
| 453 | L | A | 0.0286 | |
| 454 | I | A | 1.4321 | |
| 455 | P | A | 0.6252 | |
| 456 | T | A | 0.2865 | |
| 457 | G | A | -0.1875 | |
| 458 | T | A | -0.1518 | |
| 459 | Y | A | 0.8245 | |
| 460 | I | A | 0.0012 | |
| 461 | E | A | -1.9845 | |
| 462 | D | A | 0.0000 | |
| 463 | V | A | 0.0000 | |
| 464 | A | A | 0.0000 | |
| 465 | R | A | -2.8785 | |
| 466 | C | A | 0.0000 | |
| 467 | V | A | 0.0000 | |
| 468 | D | A | -3.1283 | |
| 469 | Q | A | -2.6095 | |
| 470 | S | A | 0.0000 | |
| 471 | K | A | -1.7763 | |
| 472 | R | A | -1.0844 | |
| 473 | L | A | 0.0000 | |
| 474 | I | A | 0.0000 | |
| 475 | I | A | 0.0000 | |
| 476 | V | A | 0.0000 | |
| 477 | M | A | 0.0000 | |
| 478 | T | A | 0.0000 | |
| 479 | P | A | -0.7452 | |
| 480 | N | A | -0.7671 | |
| 481 | Y | A | 0.0000 | |
| 482 | V | A | 0.0000 | |
| 483 | V | A | -0.1086 | |
| 484 | R | A | -1.9353 | |
| 485 | R | A | -1.8688 | |
| 486 | G | A | -1.2482 | |
| 487 | W | A | 0.0000 | |
| 488 | S | A | -0.7436 | |
| 489 | I | A | 0.0427 | |
| 490 | F | A | 0.0000 | |
| 491 | E | A | -1.0482 | |
| 492 | L | A | 0.5759 | |
| 493 | E | A | -1.0074 | |
| 494 | T | A | -1.6807 | |
| 495 | R | A | -3.1956 | |
| 496 | L | A | 0.0000 | |
| 497 | R | A | -2.2879 | |
| 498 | N | A | -2.5545 | |
| 499 | M | A | 0.0000 | |
| 500 | L | A | 0.0000 | |
| 501 | V | A | -0.3698 | |
| 502 | T | A | -0.7629 | |
| 503 | G | A | -1.1521 | |
| 504 | E | A | -2.2473 | |
| 505 | I | A | 0.0000 | |
| 506 | K | A | -0.8222 | |
| 507 | V | A | 0.0000 | |
| 508 | I | A | 0.0000 | |
| 509 | L | A | 0.0000 | |
| 510 | I | A | 0.0000 | |
| 511 | E | A | 0.0000 | |
| 512 | C | A | 0.0000 | |
| 513 | S | A | -2.0726 | |
| 514 | E | A | -2.9052 | |
| 515 | L | A | 0.0000 | |
| 516 | R | A | -2.5868 | |
| 517 | G | A | -1.2657 | |
| 518 | I | A | -0.1138 | |
| 519 | M | A | 0.5699 | |
| 520 | N | A | -0.6929 | |
| 521 | Y | A | -0.8929 | |
| 522 | Q | A | -1.6856 | |
| 523 | E | A | -1.5544 | |
| 524 | V | A | 0.0000 | |
| 525 | E | A | -1.4185 | |
| 526 | A | A | -1.1165 | |
| 527 | L | A | 0.0000 | |
| 528 | K | A | -1.0507 | |
| 529 | H | A | -1.3713 | |
| 530 | T | A | -0.9242 | |
| 531 | I | A | 0.0000 | |
| 532 | K | A | -1.2132 | |
| 533 | L | A | 0.0913 | |
| 534 | L | A | 0.2340 | |
| 535 | T | A | 0.0000 | |
| 536 | V | A | 0.3068 | |
| 537 | I | A | 0.0000 | |
| 538 | K | A | -2.1195 | |
| 539 | W | A | 0.0000 | |
| 540 | H | A | -2.1711 | |
| 541 | G | A | -1.7328 | |
| 542 | P | A | -1.6489 | |
| 543 | K | A | -2.4595 | |
| 544 | C | A | -2.1880 | |
| 545 | N | A | -1.7087 | |
| 546 | K | A | -2.2654 | |
| 547 | L | A | -0.6636 | |
| 548 | N | A | -1.7366 | |
| 549 | S | A | -2.1591 | |
| 550 | K | A | -2.5303 | |
| 551 | F | A | 0.0000 | |
| 552 | W | A | 0.0000 | |
| 553 | K | A | -1.6133 | |
| 554 | R | A | -1.5217 | |
| 555 | L | A | 0.0000 | |
| 556 | Q | A | -0.5508 | |
| 557 | Y | A | -0.1111 | |
| 558 | E | A | -0.2488 | |
| 559 | M | A | 0.0000 | |
| 560 | P | A | 0.0000 | |
| 561 | F | A | 0.0000 | |
| 562 | K | A | -1.9436 | |
| 563 | R | A | -2.2958 | |
| 564 | I | A | -0.6589 | |
| 565 | E | A | -1.3853 | |
| 566 | P | A | -0.1948 | |
| 567 | I | A | 0.9827 | |
| 568 | T | A | -0.5973 | |
| 569 | H | A | -1.6635 | |
| 570 | E | A | -2.4210 | |
| 571 | Q | A | -1.9738 | |
| 572 | A | A | -0.7133 | |
| 573 | L | A | 0.5569 | |
| 574 | D | A | -0.1653 | |
| 575 | V | A | 0.7231 | |
| 576 | S | A | -0.8597 | |
| 577 | E | A | -2.2618 | |
| 578 | Q | A | -2.4419 | |
| 579 | G | A | -1.2915 | |
| 580 | P | A | 0.0948 | |
| 581 | F | A | 1.0735 | |
| 582 | G | A | -0.2633 | |
| 583 | E | A | -1.0677 | |
| 584 | L | A | 0.0966 | |
| 585 | Q | A | -0.4552 | |
| 586 | T | A | 0.4232 | |
| 587 | V | A | 1.4926 | |
| 588 | S | A | 0.9875 | |
| 589 | A | A | 1.4236 | |
| 590 | I | A | 2.1716 | |
| 591 | S | A | 1.3674 | |
| 592 | M | A | 1.5405 | |
| 593 | A | A | 0.7982 | |
| 594 | A | A | 0.3225 | |
| 595 | A | A | 0.1312 | |
| 596 | T | A | -0.1481 | |
| 597 | S | A | -0.0679 | |
| 598 | T | A | 0.1760 | |
| 599 | A | A | 0.7652 | |
| 600 | L | A | 1.5524 | |
| 601 | A | A | 0.8263 | |
| 602 | T | A | 0.0851 | |
| 603 | A | A | -0.4929 | |
| 604 | H | A | -1.4983 | |
| 605 | P | A | -1.3319 | |
| 606 | D | A | -1.6654 | |
| 607 | L | A | -0.4514 | |
| 608 | R | A | -1.6084 | |
| 609 | S | A | -0.4266 | |
| 610 | T | A | 0.2350 | |
| 611 | F | A | 1.1161 | |
| 612 | H | A | -0.7270 | |
| 613 | N | A | -1.1552 | |
| 614 | T | A | -0.4275 | |
| 615 | Y | A | 0.4926 | |
| 616 | H | A | -0.6075 | |
| 617 | S | A | -0.9588 | |
| 618 | Q | A | -1.5499 | |
| 619 | M | A | -1.1539 | |
| 620 | R | A | -2.6132 | |
| 621 | Q | A | -2.9138 | |
| 622 | K | A | -2.7594 | |
| 623 | H | A | -1.3387 | |
| 624 | Y | A | 0.4743 | |
| 625 | Y | A | 0.9319 | |
| 626 | R | A | -0.9560 | |
| 627 | S | A | -0.4039 | |
| 628 | Y | A | 0.3026 | |
| 629 | E | A | -1.1934 | |
| 630 | Y | A | 0.1796 | |
| 631 | D | A | -0.7590 | |
| 632 | V | A | 0.9658 | |
| 633 | P | A | 0.0245 | |
| 634 | P | A | -0.1490 | |
| 635 | T | A | -0.4924 | |
| 636 | G | A | -0.2673 | |
| 637 | T | A | 0.4346 | |
| 638 | L | A | 1.5910 | |
| 639 | P | A | 1.2991 | |
| 640 | L | A | 1.6607 | |
| 641 | T | A | 0.9159 | |
| 642 | S | A | 0.9251 | |
| 643 | I | A | 1.4024 | |
| 644 | G | A | -0.3345 | |
| 645 | N | A | -1.8958 | |
| 646 | Q | A | -2.4617 | |
| 647 | H | A | -1.6859 | |
| 648 | T | A | 0.0322 | |
| 649 | Y | A | 1.1513 | |
| 650 | C | A | 1.0957 | |
| 651 | N | A | 0.3572 | |
| 652 | I | A | 1.6015 | |
| 653 | P | A | 1.0445 | |
| 654 | M | A | 1.6274 | |
| 655 | T | A | 1.5589 | |
| 656 | L | A | 2.5261 | |
| 657 | I | A | 2.1267 | |
| 658 | N | A | -0.4741 | |
| 659 | G | A | -1.6381 | |
| 660 | Q | A | -2.6663 | |
| 661 | R | A | -2.8844 | |
| 662 | P | A | -1.9760 | |
| 663 | Q | A | -2.0552 | |
| 664 | T | A | -1.6157 | |
| 665 | K | A | -2.1217 | |
| 666 | S | A | -1.5883 | |
| 667 | S | A | -2.0191 | |
| 668 | R | A | -2.9266 | |
| 669 | E | A | -3.1588 | |
| 670 | P | A | -2.3225 | |
| 671 | N | A | -2.2739 | |
| 672 | P | A | -2.1913 | |
| 673 | D | A | -3.0585 | |
| 674 | E | A | -2.9262 | |
| 675 | A | A | -1.7241 | |
| 676 | H | A | -1.6526 | |
| 677 | T | A | -1.2512 | |
| 678 | N | A | -1.6229 | |
| 679 | S | A | -0.5405 | |
| 680 | A | A | 1.0528 | |
| 681 | I | A | 2.7387 | |
| 682 | L | A | 2.7669 | |
| 683 | P | A | 2.0510 | |
| 684 | L | A | 2.5933 | |
| 685 | L | A | 2.0262 | |
| 686 | A | A | -0.1516 | |
| 687 | R | A | -2.5803 | |
| 688 | E | A | -2.9365 | |
| 689 | T | A | -1.0938 | |
| 690 | S | A | 0.2971 | |
| 691 | I | A | 1.7353 | |
| 692 | S | A | 1.1326 | |
| 693 | S | A | 1.5147 | |
| 694 | V | A | 2.8284 | |
| 695 | I | A | 3.4019 | |
| 696 | W | A | 2.5572 |
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 | -0.3291 | 6.27 | View | CSV | PDB |
| 4.5 | -0.4068 | 6.27 | View | CSV | PDB |
| 5.0 | -0.5024 | 6.27 | View | CSV | PDB |
| 5.5 | -0.5964 | 6.27 | View | CSV | PDB |
| 6.0 | -0.6689 | 6.27 | View | CSV | PDB |
| 6.5 | -0.7071 | 6.27 | View | CSV | PDB |
| 7.0 | -0.7121 | 6.27 | View | CSV | PDB |
| 7.5 | -0.6957 | 6.27 | View | CSV | PDB |
| 8.0 | -0.6681 | 6.27 | View | CSV | PDB |
| 8.5 | -0.6321 | 6.27 | View | CSV | PDB |
| 9.0 | -0.5872 | 6.27 | 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