| Chain sequence(s) | MPPPSDIVKVAIEWPGAYPKLMEIDQKKPLSAIIKEVCDGWSLANHEYFALQHADSSNFYITEKNRNEIKNGTILRLTTSPAQNAQQLHERIQSSSMDAKLEALKDLASLSRDVTFAQEFINLDGISLLTQMVESGTERYQKLQKIMKPCFGDMLSFTLTAFVELMDHGIVSWDTFSVAFIKKIASFVNKSAIDISILQRSLAILESMVLNSHDLYQKVAQEITIGQLIPHLQGTDQEIQTYTIAVINALFLKAPDERRQVDVESNVDILDCPLTEMANILAQKQLRYIILTHVIRAQRAINNEMAHQLYVLQVLTFNLLEDRMMTKMDPQDQAQRDIIFELRRIAFDAESEPNNSSGSMEKRKSMYTRDYKKLGFINHVNPAMDFTQTPPGMLALDNMLYFAKHHQDAYIRIVLENSSREDKHECPFGRSSIELTKMLCEILKVGELPSETCNDFHPMFFTHDRSFEEFFCICIQLLNKTWKEMRATSEDFNKVMQVVKEQVMRALTTKPSSLDQFKSKLQNLSYTEILKIRQSERMNQEDFQSRPILELKEKIQPEILELIKQQRLNRLVEGTCFRKLNARRRQDKFWYCRLSPNHKVLHYGDLEESPQGEVPHDSLQDKLPVADIKAVVTGKDCPHMKEKGALKQNKEVLELAFSILYDSNCQLNFIAPDKHEYCIWTDGLNALLGKDMMSDLTRNDLDTLLSMEIKLRLLDLENIQIPDAPPPIPKEPSNYDFVYDCN 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 globular. Max score is recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:35:48)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f93df7bc8292de/tmp/folded.pdb (00:35:48)
[INFO] Main: Simulation completed successfully. (00:52:03)
|
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 | 0.8267 | |
| 2 | P | A | 0.0453 | |
| 3 | P | A | -0.3971 | |
| 4 | P | A | -0.5391 | |
| 5 | S | A | -0.7197 | |
| 6 | D | A | -1.8185 | |
| 7 | I | A | -2.0005 | |
| 8 | V | A | 0.0000 | |
| 9 | K | A | -2.4083 | |
| 10 | V | A | 0.0000 | |
| 11 | A | A | 0.0000 | |
| 12 | I | A | 0.0000 | |
| 13 | E | A | -0.5174 | |
| 14 | W | A | -0.3249 | |
| 15 | P | A | -0.4308 | |
| 16 | G | A | -0.3627 | |
| 17 | A | A | 0.2144 | |
| 18 | Y | A | 1.1086 | |
| 19 | P | A | 0.4618 | |
| 20 | K | A | 0.4081 | |
| 21 | L | A | 0.8825 | |
| 22 | M | A | -0.7126 | |
| 23 | E | A | -2.2940 | |
| 24 | I | A | 0.0000 | |
| 25 | D | A | -2.6294 | |
| 26 | Q | A | -2.6672 | |
| 27 | K | A | -2.8992 | |
| 28 | K | A | -2.7943 | |
| 29 | P | A | -1.8739 | |
| 30 | L | A | 0.0000 | |
| 31 | S | A | -1.6762 | |
| 32 | A | A | -1.6606 | |
| 33 | I | A | 0.0000 | |
| 34 | I | A | 0.0000 | |
| 35 | K | A | -3.2582 | |
| 36 | E | A | -3.2192 | |
| 37 | V | A | 0.0000 | |
| 38 | C | A | 0.0000 | |
| 39 | D | A | -3.0942 | |
| 40 | G | A | -1.9622 | |
| 41 | W | A | -0.7291 | |
| 42 | S | A | -1.1118 | |
| 43 | L | A | -0.6645 | |
| 44 | A | A | -1.0022 | |
| 45 | N | A | -1.7990 | |
| 46 | H | A | -2.2964 | |
| 47 | E | A | -2.1029 | |
| 48 | Y | A | -0.4090 | |
| 49 | F | A | -0.4403 | |
| 50 | A | A | 0.0000 | |
| 51 | L | A | 0.0000 | |
| 52 | Q | A | 0.0000 | |
| 53 | H | A | -0.6354 | |
| 54 | A | A | -0.9103 | |
| 55 | D | A | -1.6715 | |
| 56 | S | A | -1.0641 | |
| 57 | S | A | -0.7479 | |
| 58 | N | A | -0.7603 | |
| 59 | F | A | 0.3064 | |
| 60 | Y | A | 0.0000 | |
| 61 | I | A | 0.0000 | |
| 62 | T | A | -1.6562 | |
| 63 | E | A | -2.9949 | |
| 64 | K | A | -3.1786 | |
| 65 | N | A | -2.4880 | |
| 66 | R | A | 0.0000 | |
| 67 | N | A | -3.2400 | |
| 68 | E | A | -3.1614 | |
| 69 | I | A | 0.0000 | |
| 70 | K | A | -3.2791 | |
| 71 | N | A | -2.8226 | |
| 72 | G | A | -1.4399 | |
| 73 | T | A | -1.3055 | |
| 74 | I | A | -0.1352 | |
| 75 | L | A | 0.0000 | |
| 76 | R | A | -0.8345 | |
| 77 | L | A | 0.0000 | |
| 78 | T | A | -0.1380 | |
| 79 | T | A | -0.3067 | |
| 80 | S | A | 0.0000 | |
| 81 | P | A | -0.5450 | |
| 82 | A | A | -0.9447 | |
| 83 | Q | A | -1.3723 | |
| 84 | N | A | -1.5301 | |
| 85 | A | A | 0.0000 | |
| 86 | Q | A | -2.6280 | |
| 87 | Q | A | -3.0046 | |
| 88 | L | A | 0.0000 | |
| 89 | H | A | -2.6892 | |
| 90 | E | A | -3.5629 | |
| 91 | R | A | -3.2636 | |
| 92 | I | A | 0.0000 | |
| 93 | Q | A | -2.3995 | |
| 94 | S | A | -1.8375 | |
| 95 | S | A | -0.9171 | |
| 96 | S | A | -1.0254 | |
| 97 | M | A | -1.2279 | |
| 98 | D | A | -2.2391 | |
| 99 | A | A | -1.8054 | |
| 100 | K | A | -2.3056 | |
| 101 | L | A | -1.9218 | |
| 102 | E | A | -2.7921 | |
| 103 | A | A | 0.0000 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -2.4755 | |
| 106 | D | A | -2.6439 | |
| 107 | L | A | 0.0000 | |
| 108 | A | A | 0.0000 | |
| 109 | S | A | -1.0335 | |
| 110 | L | A | -0.4943 | |
| 111 | S | A | 0.0000 | |
| 112 | R | A | -0.3751 | |
| 113 | D | A | 0.0000 | |
| 114 | V | A | 1.2718 | |
| 115 | T | A | 0.5110 | |
| 116 | F | A | 0.0000 | |
| 117 | A | A | 0.0000 | |
| 118 | Q | A | -0.4184 | |
| 119 | E | A | -1.3275 | |
| 120 | F | A | 0.0000 | |
| 121 | I | A | -1.0563 | |
| 122 | N | A | -1.8658 | |
| 123 | L | A | -1.4358 | |
| 124 | D | A | -2.0122 | |
| 125 | G | A | 0.0000 | |
| 126 | I | A | 0.0000 | |
| 127 | S | A | -0.8143 | |
| 128 | L | A | -0.8391 | |
| 129 | L | A | 0.0000 | |
| 130 | T | A | -0.6468 | |
| 131 | Q | A | -1.2571 | |
| 132 | M | A | -0.6822 | |
| 133 | V | A | 0.0000 | |
| 134 | E | A | -1.2313 | |
| 135 | S | A | -1.4569 | |
| 136 | G | A | -1.3750 | |
| 137 | T | A | -2.0779 | |
| 138 | E | A | -3.3413 | |
| 139 | R | A | -3.4007 | |
| 140 | Y | A | -2.7874 | |
| 141 | Q | A | -3.7104 | |
| 142 | K | A | -3.2183 | |
| 143 | L | A | -1.9272 | |
| 144 | Q | A | -2.7198 | |
| 145 | K | A | -2.0690 | |
| 146 | I | A | 0.3625 | |
| 147 | M | A | -0.2434 | |
| 148 | K | A | -2.0436 | |
| 149 | P | A | -1.1998 | |
| 150 | C | A | -0.9535 | |
| 151 | F | A | -0.6101 | |
| 152 | G | A | -0.9725 | |
| 153 | D | A | -1.6223 | |
| 154 | M | A | -0.8282 | |
| 155 | L | A | 0.0000 | |
| 156 | S | A | -0.5498 | |
| 157 | F | A | -0.7325 | |
| 158 | T | A | 0.0000 | |
| 159 | L | A | 0.0000 | |
| 160 | T | A | -0.2821 | |
| 161 | A | A | 0.0000 | |
| 162 | F | A | 0.0000 | |
| 163 | V | A | 0.0000 | |
| 164 | E | A | -0.5788 | |
| 165 | L | A | 0.0000 | |
| 166 | M | A | 0.0000 | |
| 167 | D | A | -0.9342 | |
| 168 | H | A | -0.1719 | |
| 169 | G | A | -0.1401 | |
| 170 | I | A | 0.6111 | |
| 171 | V | A | 0.0630 | |
| 172 | S | A | -0.6480 | |
| 173 | W | A | 0.0000 | |
| 174 | D | A | -2.3138 | |
| 175 | T | A | -0.6892 | |
| 176 | F | A | -0.0729 | |
| 177 | S | A | 0.2216 | |
| 178 | V | A | 1.2690 | |
| 179 | A | A | 0.2141 | |
| 180 | F | A | 0.0000 | |
| 181 | I | A | 0.0000 | |
| 182 | K | A | -1.1739 | |
| 183 | K | A | -0.8256 | |
| 184 | I | A | 0.0000 | |
| 185 | A | A | 0.0000 | |
| 186 | S | A | -1.0797 | |
| 187 | F | A | 0.0000 | |
| 188 | V | A | 0.0000 | |
| 189 | N | A | -1.5031 | |
| 190 | K | A | -1.6663 | |
| 191 | S | A | -1.1301 | |
| 192 | A | A | -0.4814 | |
| 193 | I | A | -0.4660 | |
| 194 | D | A | -0.9512 | |
| 195 | I | A | 0.4444 | |
| 196 | S | A | -0.2777 | |
| 197 | I | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | Q | A | -0.3844 | |
| 200 | R | A | -0.2285 | |
| 201 | S | A | 0.0000 | |
| 202 | L | A | 0.0000 | |
| 203 | A | A | 0.0000 | |
| 204 | I | A | 0.0000 | |
| 205 | L | A | 0.0000 | |
| 206 | E | A | -0.1892 | |
| 207 | S | A | 0.0000 | |
| 208 | M | A | 0.0000 | |
| 209 | V | A | 0.0000 | |
| 210 | L | A | -0.2382 | |
| 211 | N | A | -1.2790 | |
| 212 | S | A | -1.7938 | |
| 213 | H | A | -2.4048 | |
| 214 | D | A | -2.8928 | |
| 215 | L | A | 0.0000 | |
| 216 | Y | A | 0.0000 | |
| 217 | Q | A | -1.8725 | |
| 218 | K | A | -1.6246 | |
| 219 | V | A | 0.0000 | |
| 220 | A | A | 0.0000 | |
| 221 | Q | A | -1.8923 | |
| 222 | E | A | -1.5239 | |
| 223 | I | A | 0.0000 | |
| 224 | T | A | -0.6685 | |
| 225 | I | A | 0.0000 | |
| 226 | G | A | -0.2260 | |
| 227 | Q | A | -0.8378 | |
| 228 | L | A | 0.0000 | |
| 229 | I | A | -0.3841 | |
| 230 | P | A | -0.6703 | |
| 231 | H | A | -0.6911 | |
| 232 | L | A | 0.0000 | |
| 233 | Q | A | -1.0806 | |
| 234 | G | A | -0.9416 | |
| 235 | T | A | -1.1777 | |
| 236 | D | A | -1.3267 | |
| 237 | Q | A | -1.7273 | |
| 238 | E | A | -2.0034 | |
| 239 | I | A | 0.0000 | |
| 240 | Q | A | 0.0000 | |
| 241 | T | A | 0.0000 | |
| 242 | Y | A | -0.3246 | |
| 243 | T | A | 0.0000 | |
| 244 | I | A | 0.0000 | |
| 245 | A | A | 0.0000 | |
| 246 | V | A | 0.0000 | |
| 247 | I | A | 0.0000 | |
| 248 | N | A | 0.0000 | |
| 249 | A | A | 0.0000 | |
| 250 | L | A | 0.0000 | |
| 251 | F | A | 0.0000 | |
| 252 | L | A | 0.1984 | |
| 253 | K | A | -0.8263 | |
| 254 | A | A | 0.0000 | |
| 255 | P | A | -2.2657 | |
| 256 | D | A | -3.6156 | |
| 257 | E | A | -3.5449 | |
| 258 | R | A | -3.1276 | |
| 259 | R | A | -3.1660 | |
| 260 | Q | A | -2.8783 | |
| 261 | V | A | -0.8457 | |
| 262 | D | A | -1.8106 | |
| 263 | V | A | -0.0738 | |
| 264 | E | A | -1.6423 | |
| 265 | S | A | -1.3612 | |
| 266 | N | A | -1.4724 | |
| 267 | V | A | -0.2459 | |
| 268 | D | A | -1.2169 | |
| 269 | I | A | -0.2984 | |
| 270 | L | A | 0.4517 | |
| 271 | D | A | -1.2300 | |
| 272 | C | A | -0.6928 | |
| 273 | P | A | -0.9764 | |
| 274 | L | A | 0.0000 | |
| 275 | T | A | -1.1495 | |
| 276 | E | A | -1.6518 | |
| 277 | M | A | 0.0000 | |
| 278 | A | A | 0.0000 | |
| 279 | N | A | -0.6771 | |
| 280 | I | A | 0.0000 | |
| 281 | L | A | 0.0000 | |
| 282 | A | A | -0.9481 | |
| 283 | Q | A | -1.6167 | |
| 284 | K | A | -2.4357 | |
| 285 | Q | A | -1.4951 | |
| 286 | L | A | 0.0000 | |
| 287 | R | A | -0.6988 | |
| 288 | Y | A | 0.1932 | |
| 289 | I | A | 0.0000 | |
| 290 | I | A | 0.0000 | |
| 291 | L | A | 0.0589 | |
| 292 | T | A | -0.3993 | |
| 293 | H | A | -1.0220 | |
| 294 | V | A | 0.0000 | |
| 295 | I | A | -0.5622 | |
| 296 | R | A | -1.7502 | |
| 297 | A | A | -1.6686 | |
| 298 | Q | A | -2.2555 | |
| 299 | R | A | -2.4027 | |
| 300 | A | A | -1.1638 | |
| 301 | I | A | -0.6871 | |
| 302 | N | A | -1.5166 | |
| 303 | N | A | -1.7674 | |
| 304 | E | A | -1.5832 | |
| 305 | M | A | 0.0000 | |
| 306 | A | A | 0.0000 | |
| 307 | H | A | -1.7223 | |
| 308 | Q | A | -0.8596 | |
| 309 | L | A | 0.0000 | |
| 310 | Y | A | -0.8097 | |
| 311 | V | A | 0.0000 | |
| 312 | L | A | 0.0000 | |
| 313 | Q | A | 0.0000 | |
| 314 | V | A | -0.1841 | |
| 315 | L | A | 0.0000 | |
| 316 | T | A | 0.0150 | |
| 317 | F | A | 0.0000 | |
| 318 | N | A | -1.1984 | |
| 319 | L | A | -1.0117 | |
| 320 | L | A | -0.9080 | |
| 321 | E | A | -2.1037 | |
| 322 | D | A | -2.9390 | |
| 323 | R | A | -2.0340 | |
| 324 | M | A | 0.0000 | |
| 325 | M | A | -1.0931 | |
| 326 | T | A | -1.6745 | |
| 327 | K | A | -2.2285 | |
| 328 | M | A | 0.0000 | |
| 329 | D | A | -1.9073 | |
| 330 | P | A | -1.6011 | |
| 331 | Q | A | -2.1161 | |
| 332 | D | A | -2.3354 | |
| 333 | Q | A | -2.3651 | |
| 334 | A | A | -1.3956 | |
| 335 | Q | A | -1.4114 | |
| 336 | R | A | -1.7083 | |
| 337 | D | A | -1.3459 | |
| 338 | I | A | -0.3680 | |
| 339 | I | A | 0.0000 | |
| 340 | F | A | 0.0276 | |
| 341 | E | A | -0.5863 | |
| 342 | L | A | 0.0000 | |
| 343 | R | A | 0.0000 | |
| 344 | R | A | -0.8055 | |
| 345 | I | A | 0.0000 | |
| 346 | A | A | 0.0000 | |
| 347 | F | A | -0.5418 | |
| 348 | D | A | -1.7373 | |
| 349 | A | A | -1.4627 | |
| 350 | E | A | -2.4701 | |
| 351 | S | A | -2.5263 | |
| 352 | E | A | -3.1604 | |
| 353 | P | A | -2.4769 | |
| 354 | N | A | -2.6660 | |
| 355 | N | A | -2.4959 | |
| 356 | S | A | -1.5486 | |
| 357 | S | A | -1.1887 | |
| 358 | G | A | -1.4280 | |
| 359 | S | A | -1.4504 | |
| 360 | M | A | -1.3168 | |
| 361 | E | A | -3.1636 | |
| 362 | K | A | -3.4034 | |
| 363 | R | A | -3.2147 | |
| 364 | K | A | -3.0885 | |
| 365 | S | A | -2.3319 | |
| 366 | M | A | -2.0647 | |
| 367 | Y | A | -1.6275 | |
| 368 | T | A | -1.5043 | |
| 369 | R | A | -2.7357 | |
| 370 | D | A | 0.0000 | |
| 371 | Y | A | 0.0000 | |
| 372 | K | A | -2.3116 | |
| 373 | K | A | -2.3681 | |
| 374 | L | A | 0.0000 | |
| 375 | G | A | -1.1013 | |
| 376 | F | A | 0.0000 | |
| 377 | I | A | 1.4578 | |
| 378 | N | A | 0.6141 | |
| 379 | H | A | -0.1927 | |
| 380 | V | A | 0.9684 | |
| 381 | N | A | 0.7703 | |
| 382 | P | A | 0.0000 | |
| 383 | A | A | 0.0000 | |
| 384 | M | A | 0.1609 | |
| 385 | D | A | 0.0000 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.0675 | |
| 388 | Q | A | -1.1724 | |
| 389 | T | A | -0.8886 | |
| 390 | P | A | -1.0770 | |
| 391 | P | A | 0.0000 | |
| 392 | G | A | 0.0000 | |
| 393 | M | A | 0.0000 | |
| 394 | L | A | 0.0000 | |
| 395 | A | A | 0.0000 | |
| 396 | L | A | 0.0000 | |
| 397 | D | A | -0.3079 | |
| 398 | N | A | 0.0000 | |
| 399 | M | A | 0.0000 | |
| 400 | L | A | -0.2943 | |
| 401 | Y | A | -0.8201 | |
| 402 | F | A | 0.0000 | |
| 403 | A | A | 0.0000 | |
| 404 | K | A | -2.1467 | |
| 405 | H | A | -2.1071 | |
| 406 | H | A | -1.9051 | |
| 407 | Q | A | -2.4963 | |
| 408 | D | A | -2.8869 | |
| 409 | A | A | -1.9272 | |
| 410 | Y | A | 0.0000 | |
| 411 | I | A | -1.4776 | |
| 412 | R | A | -2.6477 | |
| 413 | I | A | 0.0000 | |
| 414 | V | A | 0.0000 | |
| 415 | L | A | -1.1061 | |
| 416 | E | A | -2.4163 | |
| 417 | N | A | 0.0000 | |
| 418 | S | A | 0.0000 | |
| 419 | S | A | -1.7489 | |
| 420 | R | A | -2.9462 | |
| 421 | E | A | -3.1632 | |
| 422 | D | A | -3.0128 | |
| 423 | K | A | -3.4155 | |
| 424 | H | A | -2.9552 | |
| 425 | E | A | -2.9254 | |
| 426 | C | A | 0.0000 | |
| 427 | P | A | -0.6963 | |
| 428 | F | A | 0.0000 | |
| 429 | G | A | 0.0000 | |
| 430 | R | A | -0.5545 | |
| 431 | S | A | 0.0000 | |
| 432 | S | A | 0.0000 | |
| 433 | I | A | 0.0000 | |
| 434 | E | A | -1.4996 | |
| 435 | L | A | 0.0000 | |
| 436 | T | A | 0.0000 | |
| 437 | K | A | -1.2918 | |
| 438 | M | A | 0.0000 | |
| 439 | L | A | 0.0000 | |
| 440 | C | A | 0.0000 | |
| 441 | E | A | -2.6868 | |
| 442 | I | A | -1.1495 | |
| 443 | L | A | -1.3814 | |
| 444 | K | A | -2.7141 | |
| 445 | V | A | 0.0000 | |
| 446 | G | A | -1.8232 | |
| 447 | E | A | -2.1740 | |
| 448 | L | A | -0.1987 | |
| 449 | P | A | -0.5511 | |
| 450 | S | A | -1.6631 | |
| 451 | E | A | -2.4271 | |
| 452 | T | A | -1.9398 | |
| 453 | C | A | -2.0316 | |
| 454 | N | A | -2.7176 | |
| 455 | D | A | -2.6406 | |
| 456 | F | A | 0.0000 | |
| 457 | H | A | -0.8962 | |
| 458 | P | A | 0.0000 | |
| 459 | M | A | 0.0000 | |
| 460 | F | A | 0.0000 | |
| 461 | F | A | 0.0000 | |
| 462 | T | A | -0.5919 | |
| 463 | H | A | -1.1383 | |
| 464 | D | A | -1.8986 | |
| 465 | R | A | -1.6620 | |
| 466 | S | A | 0.0000 | |
| 467 | F | A | 0.0000 | |
| 468 | E | A | 0.0000 | |
| 469 | E | A | -0.7290 | |
| 470 | F | A | 0.0000 | |
| 471 | F | A | 0.0000 | |
| 472 | C | A | 0.0000 | |
| 473 | I | A | 0.0000 | |
| 474 | C | A | 0.0000 | |
| 475 | I | A | 0.0000 | |
| 476 | Q | A | -1.0654 | |
| 477 | L | A | 0.0000 | |
| 478 | L | A | 0.0000 | |
| 479 | N | A | -1.4277 | |
| 480 | K | A | -2.0419 | |
| 481 | T | A | 0.0000 | |
| 482 | W | A | 0.0000 | |
| 483 | K | A | -2.1332 | |
| 484 | E | A | -1.6322 | |
| 485 | M | A | -1.5644 | |
| 486 | R | A | -2.7171 | |
| 487 | A | A | 0.0000 | |
| 488 | T | A | -2.1938 | |
| 489 | S | A | -1.9093 | |
| 490 | E | A | -2.7311 | |
| 491 | D | A | -2.3804 | |
| 492 | F | A | 0.0000 | |
| 493 | N | A | -2.6971 | |
| 494 | K | A | -2.6075 | |
| 495 | V | A | 0.0000 | |
| 496 | M | A | 0.0000 | |
| 497 | Q | A | -1.9103 | |
| 498 | V | A | 0.0000 | |
| 499 | V | A | 0.0000 | |
| 500 | K | A | -1.1857 | |
| 501 | E | A | -0.6978 | |
| 502 | Q | A | 0.0000 | |
| 503 | V | A | 0.0000 | |
| 504 | M | A | -0.0236 | |
| 505 | R | A | -0.8134 | |
| 506 | A | A | 0.0000 | |
| 507 | L | A | 0.0000 | |
| 508 | T | A | -0.6469 | |
| 509 | T | A | -1.0208 | |
| 510 | K | A | -1.8484 | |
| 511 | P | A | 0.0000 | |
| 512 | S | A | -1.0641 | |
| 513 | S | A | -1.3923 | |
| 514 | L | A | -1.6183 | |
| 515 | D | A | -2.8634 | |
| 516 | Q | A | -2.7913 | |
| 517 | F | A | 0.0000 | |
| 518 | K | A | -3.0978 | |
| 519 | S | A | -2.6258 | |
| 520 | K | A | -2.4762 | |
| 521 | L | A | 0.0000 | |
| 522 | Q | A | -2.5890 | |
| 523 | N | A | -2.3441 | |
| 524 | L | A | -1.4018 | |
| 525 | S | A | -1.2879 | |
| 526 | Y | A | -0.7149 | |
| 527 | T | A | -0.7814 | |
| 528 | E | A | -1.5119 | |
| 529 | I | A | 0.0000 | |
| 530 | L | A | -0.9114 | |
| 531 | K | A | -2.4509 | |
| 532 | I | A | -1.5712 | |
| 533 | R | A | -2.1413 | |
| 534 | Q | A | -2.7861 | |
| 535 | S | A | -2.3754 | |
| 536 | E | A | -3.5761 | |
| 537 | R | A | -3.9796 | |
| 538 | M | A | -2.6742 | |
| 539 | N | A | -3.4024 | |
| 540 | Q | A | -4.1768 | |
| 541 | E | A | -4.1336 | |
| 542 | D | A | -3.6065 | |
| 543 | F | A | 0.0000 | |
| 544 | Q | A | -2.9962 | |
| 545 | S | A | -2.5302 | |
| 546 | R | A | -2.7958 | |
| 547 | P | A | -1.8035 | |
| 548 | I | A | 0.0000 | |
| 549 | L | A | -1.7206 | |
| 550 | E | A | -2.5980 | |
| 551 | L | A | -1.7983 | |
| 552 | K | A | -2.3818 | |
| 553 | E | A | -3.2582 | |
| 554 | K | A | -3.1528 | |
| 555 | I | A | -2.1186 | |
| 556 | Q | A | -2.4916 | |
| 557 | P | A | -2.2843 | |
| 558 | E | A | -2.9006 | |
| 559 | I | A | 0.0000 | |
| 560 | L | A | -1.8721 | |
| 561 | E | A | -2.6812 | |
| 562 | L | A | -1.2922 | |
| 563 | I | A | 0.0000 | |
| 564 | K | A | -2.1350 | |
| 565 | Q | A | -2.0996 | |
| 566 | Q | A | -1.8701 | |
| 567 | R | A | 0.0000 | |
| 568 | L | A | -1.4452 | |
| 569 | N | A | -2.4183 | |
| 570 | R | A | -1.8581 | |
| 571 | L | A | 0.0000 | |
| 572 | V | A | -1.6426 | |
| 573 | E | A | -2.6608 | |
| 574 | G | A | -1.4500 | |
| 575 | T | A | 0.0000 | |
| 576 | C | A | -0.3172 | |
| 577 | F | A | 0.0000 | |
| 578 | R | A | -1.1717 | |
| 579 | K | A | -1.7782 | |
| 580 | L | A | -1.1188 | |
| 581 | N | A | -2.0142 | |
| 582 | A | A | -2.4159 | |
| 583 | R | A | -3.0749 | |
| 584 | R | A | -2.3116 | |
| 585 | R | A | -2.5007 | |
| 586 | Q | A | -2.8006 | |
| 587 | D | A | -2.7255 | |
| 588 | K | A | -2.7978 | |
| 589 | F | A | -1.9008 | |
| 590 | W | A | 0.0000 | |
| 591 | Y | A | 0.0000 | |
| 592 | C | A | 0.0000 | |
| 593 | R | A | 0.0000 | |
| 594 | L | A | 0.0000 | |
| 595 | S | A | -1.6920 | |
| 596 | P | A | -1.6942 | |
| 597 | N | A | -2.0609 | |
| 598 | H | A | -1.8726 | |
| 599 | K | A | -2.3627 | |
| 600 | V | A | 0.0000 | |
| 601 | L | A | 0.0000 | |
| 602 | H | A | 0.0000 | |
| 603 | Y | A | -1.5742 | |
| 604 | G | A | -1.8072 | |
| 605 | D | A | -2.8689 | |
| 606 | L | A | -2.3698 | |
| 607 | E | A | -3.4917 | |
| 608 | E | A | -3.4448 | |
| 609 | S | A | -2.0349 | |
| 610 | P | A | -1.9355 | |
| 611 | Q | A | -2.1194 | |
| 612 | G | A | -2.0077 | |
| 613 | E | A | -2.8201 | |
| 614 | V | A | 0.0000 | |
| 615 | P | A | -1.8604 | |
| 616 | H | A | -2.4454 | |
| 617 | D | A | -2.5248 | |
| 618 | S | A | -1.8352 | |
| 619 | L | A | 0.0000 | |
| 620 | Q | A | -2.7541 | |
| 621 | D | A | -2.9852 | |
| 622 | K | A | -2.4626 | |
| 623 | L | A | 0.0000 | |
| 624 | P | A | -1.3012 | |
| 625 | V | A | -1.1698 | |
| 626 | A | A | -0.9716 | |
| 627 | D | A | -1.9640 | |
| 628 | I | A | 0.0000 | |
| 629 | K | A | -2.0867 | |
| 630 | A | A | -0.7633 | |
| 631 | V | A | -0.0214 | |
| 632 | V | A | -0.4217 | |
| 633 | T | A | -1.1587 | |
| 634 | G | A | -2.5137 | |
| 635 | K | A | -3.4911 | |
| 636 | D | A | -2.9435 | |
| 637 | C | A | 0.0000 | |
| 638 | P | A | -1.9453 | |
| 639 | H | A | -1.8511 | |
| 640 | M | A | 0.0000 | |
| 641 | K | A | -3.7895 | |
| 642 | E | A | -3.6638 | |
| 643 | K | A | -3.1979 | |
| 644 | G | A | -2.3494 | |
| 645 | A | A | -2.0709 | |
| 646 | L | A | -1.8981 | |
| 647 | K | A | -2.4993 | |
| 648 | Q | A | -2.6379 | |
| 649 | N | A | -2.6002 | |
| 650 | K | A | -3.3828 | |
| 651 | E | A | -3.4269 | |
| 652 | V | A | 0.0000 | |
| 653 | L | A | -2.3909 | |
| 654 | E | A | -3.2702 | |
| 655 | L | A | 0.0000 | |
| 656 | A | A | 0.0000 | |
| 657 | F | A | 0.0000 | |
| 658 | S | A | 0.0000 | |
| 659 | I | A | 0.0000 | |
| 660 | L | A | -0.9398 | |
| 661 | Y | A | -1.7139 | |
| 662 | D | A | -2.6420 | |
| 663 | S | A | -1.7675 | |
| 664 | N | A | -1.8218 | |
| 665 | C | A | -1.1420 | |
| 666 | Q | A | -1.0064 | |
| 667 | L | A | -0.1787 | |
| 668 | N | A | -0.2452 | |
| 669 | F | A | 0.0000 | |
| 670 | I | A | 0.0000 | |
| 671 | A | A | 0.0000 | |
| 672 | P | A | -1.4865 | |
| 673 | D | A | -2.7635 | |
| 674 | K | A | -3.2000 | |
| 675 | H | A | -2.2831 | |
| 676 | E | A | -1.5630 | |
| 677 | Y | A | -1.4673 | |
| 678 | C | A | 0.0000 | |
| 679 | I | A | 0.0000 | |
| 680 | W | A | 0.0000 | |
| 681 | T | A | 0.0000 | |
| 682 | D | A | 0.0000 | |
| 683 | G | A | 0.0000 | |
| 684 | L | A | 0.0000 | |
| 685 | N | A | 0.0000 | |
| 686 | A | A | 0.0000 | |
| 687 | L | A | -0.6162 | |
| 688 | L | A | -0.6019 | |
| 689 | G | A | -1.4008 | |
| 690 | K | A | -2.5422 | |
| 691 | D | A | -2.4957 | |
| 692 | M | A | 0.0000 | |
| 693 | M | A | -0.5984 | |
| 694 | S | A | 0.0000 | |
| 695 | D | A | -1.6940 | |
| 696 | L | A | -1.7796 | |
| 697 | T | A | 0.0000 | |
| 698 | R | A | -3.1186 | |
| 699 | N | A | -3.1123 | |
| 700 | D | A | -2.1800 | |
| 701 | L | A | -1.9038 | |
| 702 | D | A | -3.0541 | |
| 703 | T | A | -1.6848 | |
| 704 | L | A | -0.4614 | |
| 705 | L | A | 0.0000 | |
| 706 | S | A | -1.0689 | |
| 707 | M | A | -0.1113 | |
| 708 | E | A | -0.5093 | |
| 709 | I | A | 0.0000 | |
| 710 | K | A | -0.9883 | |
| 711 | L | A | 0.1855 | |
| 712 | R | A | -1.0110 | |
| 713 | L | A | -0.3988 | |
| 714 | L | A | -0.0168 | |
| 715 | D | A | -1.4102 | |
| 716 | L | A | -0.6355 | |
| 717 | E | A | -1.9048 | |
| 718 | N | A | -1.3192 | |
| 719 | I | A | 0.4235 | |
| 720 | Q | A | -0.8372 | |
| 721 | I | A | -0.7381 | |
| 722 | P | A | -1.2811 | |
| 723 | D | A | -2.5155 | |
| 724 | A | A | -1.3420 | |
| 725 | P | A | -0.7624 | |
| 726 | P | A | -0.2672 | |
| 727 | P | A | 0.2541 | |
| 728 | I | A | 0.9875 | |
| 729 | P | A | -0.7204 | |
| 730 | K | A | -2.3649 | |
| 731 | E | A | -2.6162 | |
| 732 | P | A | -1.8498 | |
| 733 | S | A | -1.6268 | |
| 734 | N | A | -1.3751 | |
| 735 | Y | A | 0.3296 | |
| 736 | D | A | -0.2854 | |
| 737 | F | A | 2.2166 | |
| 738 | V | A | 2.7582 | |
| 739 | Y | A | 1.7157 | |
| 740 | D | A | -0.5239 | |
| 741 | C | A | 0.0981 | |
| 742 | N | A | -1.2600 |
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 | -0.9034 | 6.3351 | View | CSV | PDB |
| 4.5 | -0.9998 | 6.1455 | View | CSV | PDB |
| 5.0 | -1.1161 | 5.8889 | View | CSV | PDB |
| 5.5 | -1.2322 | 5.5956 | View | CSV | PDB |
| 6.0 | -1.3277 | 5.2876 | View | CSV | PDB |
| 6.5 | -1.3879 | 4.9747 | View | CSV | PDB |
| 7.0 | -1.411 | 4.7677 | View | CSV | PDB |
| 7.5 | -1.4072 | 4.8306 | View | CSV | PDB |
| 8.0 | -1.3871 | 4.895 | View | CSV | PDB |
| 8.5 | -1.3535 | 4.9597 | View | CSV | PDB |
| 9.0 | -1.3052 | 5.0236 | 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