| Chain sequence(s) | MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTPHIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDGTHPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINVGNINNDKKDETYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANLGFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTATIKYTSALTYDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNIKFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLDPLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWFSLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSRAEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI 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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:47:59)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/93db5ff50e7c5b/tmp/folded.pdb (00:47:59)
[INFO] Main: Simulation completed successfully. (00:59:34)
|
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 | 0.0557 | |
| 2 | Q | A | -0.8959 | |
| 3 | K | A | -0.7276 | |
| 4 | I | A | 1.1276 | |
| 5 | M | A | 1.4140 | |
| 6 | H | A | 0.9485 | |
| 7 | I | A | 2.0526 | |
| 8 | S | A | 2.2183 | |
| 9 | V | A | 3.1850 | |
| 10 | L | A | 3.1205 | |
| 11 | L | A | 2.5646 | |
| 12 | S | A | 1.2448 | |
| 13 | P | A | 1.2777 | |
| 14 | V | A | 2.6659 | |
| 15 | L | A | 3.0671 | |
| 16 | W | A | 2.7667 | |
| 17 | G | A | 2.3679 | |
| 18 | L | A | 3.1760 | |
| 19 | I | A | 3.8140 | |
| 20 | F | A | 3.3965 | |
| 21 | G | A | 1.9551 | |
| 22 | V | A | 1.9144 | |
| 23 | S | A | 0.3124 | |
| 24 | S | A | -0.7616 | |
| 25 | N | A | -1.9723 | |
| 26 | S | A | -1.6582 | |
| 27 | I | A | 0.0000 | |
| 28 | Q | A | -1.1480 | |
| 29 | I | A | 0.0000 | |
| 30 | G | A | 0.0000 | |
| 31 | G | A | 0.0000 | |
| 32 | L | A | 0.0000 | |
| 33 | F | A | 0.0000 | |
| 34 | P | A | -1.8530 | |
| 35 | R | A | -2.9267 | |
| 36 | G | A | -2.0576 | |
| 37 | A | A | -1.5834 | |
| 38 | D | A | -1.8606 | |
| 39 | Q | A | -0.9728 | |
| 40 | E | A | 0.0000 | |
| 41 | Y | A | -0.4611 | |
| 42 | S | A | 0.0000 | |
| 43 | A | A | 0.0000 | |
| 44 | F | A | 0.0000 | |
| 45 | R | A | -0.1095 | |
| 46 | V | A | 0.0000 | |
| 47 | G | A | 0.0000 | |
| 48 | M | A | 0.3051 | |
| 49 | V | A | 1.1388 | |
| 50 | Q | A | 0.0704 | |
| 51 | F | A | 0.0471 | |
| 52 | S | A | -0.3422 | |
| 53 | T | A | -0.8986 | |
| 54 | S | A | -1.2868 | |
| 55 | E | A | -2.0118 | |
| 56 | F | A | 0.0000 | |
| 57 | R | A | -2.3530 | |
| 58 | L | A | 0.0000 | |
| 59 | T | A | -0.8108 | |
| 60 | P | A | -0.4666 | |
| 61 | H | A | -0.4396 | |
| 62 | I | A | -0.0636 | |
| 63 | D | A | -1.1043 | |
| 64 | N | A | -2.0194 | |
| 65 | L | A | 0.0000 | |
| 66 | E | A | -1.6265 | |
| 67 | V | A | -1.1179 | |
| 68 | A | A | -1.2071 | |
| 69 | N | A | -0.6578 | |
| 70 | S | A | -0.4296 | |
| 71 | F | A | 1.2670 | |
| 72 | A | A | -0.0140 | |
| 73 | V | A | 0.0000 | |
| 74 | T | A | 0.0042 | |
| 75 | N | A | -0.7679 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | C | A | -0.8095 | |
| 79 | S | A | -1.1891 | |
| 80 | Q | A | 0.0000 | |
| 81 | F | A | 0.0000 | |
| 82 | S | A | -1.8350 | |
| 83 | R | A | -2.4587 | |
| 84 | G | A | -1.5249 | |
| 85 | V | A | 0.0000 | |
| 86 | Y | A | -0.3064 | |
| 87 | A | A | 0.0000 | |
| 88 | I | A | 0.0000 | |
| 89 | F | A | 0.0000 | |
| 90 | G | A | 0.0000 | |
| 91 | F | A | 0.0000 | |
| 92 | Y | A | 0.0000 | |
| 93 | D | A | -2.0243 | |
| 94 | K | A | -2.6823 | |
| 95 | K | A | -2.9388 | |
| 96 | S | A | 0.0000 | |
| 97 | V | A | -1.5381 | |
| 98 | N | A | -2.0260 | |
| 99 | T | A | -0.7582 | |
| 100 | I | A | 0.0000 | |
| 101 | T | A | 0.0000 | |
| 102 | S | A | -0.5519 | |
| 103 | F | A | 0.0232 | |
| 104 | C | A | 0.0000 | |
| 105 | G | A | -0.3538 | |
| 106 | T | A | 0.0175 | |
| 107 | L | A | 0.0000 | |
| 108 | H | A | -0.0950 | |
| 109 | V | A | 0.0000 | |
| 110 | S | A | 0.0000 | |
| 111 | F | A | 0.0000 | |
| 112 | I | A | 0.0000 | |
| 113 | T | A | 0.0000 | |
| 114 | P | A | 0.0000 | |
| 115 | S | A | 0.0000 | |
| 116 | F | A | -0.6470 | |
| 117 | P | A | -0.7717 | |
| 118 | T | A | 0.0000 | |
| 119 | D | A | -2.0158 | |
| 120 | G | A | -1.3888 | |
| 121 | T | A | -1.1461 | |
| 122 | H | A | -1.2344 | |
| 123 | P | A | -0.6756 | |
| 124 | F | A | 0.0000 | |
| 125 | V | A | 0.0000 | |
| 126 | I | A | 0.0000 | |
| 127 | Q | A | 0.0000 | |
| 128 | M | A | 0.0000 | |
| 129 | R | A | -0.4099 | |
| 130 | P | A | 0.0000 | |
| 131 | D | A | -1.0797 | |
| 132 | L | A | 0.0000 | |
| 133 | K | A | -0.7318 | |
| 134 | G | A | -0.8191 | |
| 135 | A | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | L | A | -0.2085 | |
| 138 | S | A | -0.5525 | |
| 139 | L | A | 0.0000 | |
| 140 | I | A | 0.0000 | |
| 141 | E | A | -1.5758 | |
| 142 | Y | A | 0.1556 | |
| 143 | Y | A | -0.5642 | |
| 144 | Q | A | -1.8689 | |
| 145 | W | A | 0.0000 | |
| 146 | D | A | -3.3327 | |
| 147 | K | A | -2.3095 | |
| 148 | F | A | 0.0000 | |
| 149 | A | A | 0.0000 | |
| 150 | Y | A | 0.0000 | |
| 151 | L | A | 0.0000 | |
| 152 | Y | A | -0.2989 | |
| 153 | D | A | 0.0000 | |
| 154 | S | A | -1.3305 | |
| 155 | D | A | -2.7146 | |
| 156 | R | A | -1.3642 | |
| 157 | G | A | -1.2087 | |
| 158 | L | A | -0.1071 | |
| 159 | S | A | -0.6332 | |
| 160 | T | A | -0.2395 | |
| 161 | L | A | 0.0000 | |
| 162 | Q | A | -1.2731 | |
| 163 | A | A | -0.9227 | |
| 164 | V | A | 0.0000 | |
| 165 | L | A | -1.2414 | |
| 166 | D | A | -2.5634 | |
| 167 | S | A | -2.0482 | |
| 168 | A | A | 0.0000 | |
| 169 | A | A | -2.3226 | |
| 170 | E | A | -3.2719 | |
| 171 | K | A | -3.7439 | |
| 172 | K | A | -3.5927 | |
| 173 | W | A | -2.8280 | |
| 174 | Q | A | -2.1701 | |
| 175 | V | A | -0.6909 | |
| 176 | T | A | -0.2944 | |
| 177 | A | A | 0.1200 | |
| 178 | I | A | 0.1051 | |
| 179 | N | A | -0.7409 | |
| 180 | V | A | 0.0000 | |
| 181 | G | A | -1.4938 | |
| 182 | N | A | -1.9944 | |
| 183 | I | A | -2.0934 | |
| 184 | N | A | -3.2701 | |
| 185 | N | A | -3.5311 | |
| 186 | D | A | -3.9404 | |
| 187 | K | A | -4.0343 | |
| 188 | K | A | -3.5851 | |
| 189 | D | A | -3.4543 | |
| 190 | E | A | -3.5640 | |
| 191 | T | A | -2.7641 | |
| 192 | Y | A | 0.0000 | |
| 193 | R | A | -2.9862 | |
| 194 | S | A | -2.4540 | |
| 195 | L | A | 0.0000 | |
| 196 | F | A | 0.0000 | |
| 197 | Q | A | -2.4968 | |
| 198 | D | A | -2.5932 | |
| 199 | L | A | 0.0000 | |
| 200 | E | A | -1.4765 | |
| 201 | L | A | -0.4544 | |
| 202 | K | A | -1.9809 | |
| 203 | K | A | -1.1986 | |
| 204 | E | A | 0.0000 | |
| 205 | R | A | -1.0647 | |
| 206 | R | A | -1.1000 | |
| 207 | V | A | 0.0000 | |
| 208 | I | A | 0.0000 | |
| 209 | L | A | 0.0000 | |
| 210 | D | A | 0.0000 | |
| 211 | C | A | 0.0000 | |
| 212 | E | A | -2.5982 | |
| 213 | R | A | -3.0476 | |
| 214 | D | A | -3.1826 | |
| 215 | K | A | -2.2452 | |
| 216 | V | A | 0.0000 | |
| 217 | N | A | -2.5313 | |
| 218 | D | A | -2.0320 | |
| 219 | I | A | 0.0000 | |
| 220 | V | A | 0.0000 | |
| 221 | D | A | -1.9813 | |
| 222 | Q | A | -1.4305 | |
| 223 | V | A | 0.0000 | |
| 224 | I | A | -0.2739 | |
| 225 | T | A | -0.3783 | |
| 226 | I | A | -0.1708 | |
| 227 | G | A | 0.0862 | |
| 228 | K | A | -0.1550 | |
| 229 | H | A | -0.2561 | |
| 230 | V | A | -0.2119 | |
| 231 | K | A | -1.8767 | |
| 232 | G | A | -1.6377 | |
| 233 | Y | A | -1.0554 | |
| 234 | H | A | -0.9701 | |
| 235 | Y | A | 0.0000 | |
| 236 | I | A | 0.0000 | |
| 237 | I | A | 0.0000 | |
| 238 | A | A | 0.0000 | |
| 239 | N | A | 0.0000 | |
| 240 | L | A | 0.0000 | |
| 241 | G | A | -0.5525 | |
| 242 | F | A | 0.0000 | |
| 243 | T | A | -0.3741 | |
| 244 | D | A | -1.0431 | |
| 245 | G | A | -1.3711 | |
| 246 | D | A | -1.5349 | |
| 247 | L | A | 0.0000 | |
| 248 | L | A | 0.7355 | |
| 249 | K | A | -0.9405 | |
| 250 | I | A | 0.0000 | |
| 251 | Q | A | 0.0262 | |
| 252 | F | A | 1.2841 | |
| 253 | G | A | 0.2819 | |
| 254 | G | A | -0.7308 | |
| 255 | A | A | -1.0176 | |
| 256 | N | A | -1.5340 | |
| 257 | V | A | 0.0000 | |
| 258 | S | A | 0.0000 | |
| 259 | G | A | 0.0000 | |
| 260 | F | A | 0.0000 | |
| 261 | Q | A | 0.0000 | |
| 262 | I | A | 0.0000 | |
| 263 | V | A | 0.0000 | |
| 264 | D | A | -1.2234 | |
| 265 | Y | A | -1.0836 | |
| 266 | D | A | -2.1503 | |
| 267 | D | A | -1.9401 | |
| 268 | S | A | -1.2152 | |
| 269 | L | A | -0.8377 | |
| 270 | V | A | 0.0000 | |
| 271 | S | A | -1.9457 | |
| 272 | K | A | -2.5473 | |
| 273 | F | A | 0.0000 | |
| 274 | I | A | -1.6286 | |
| 275 | E | A | -3.0363 | |
| 276 | R | A | -2.6084 | |
| 277 | W | A | 0.0000 | |
| 278 | S | A | -1.8010 | |
| 279 | T | A | -1.6777 | |
| 280 | L | A | -2.3417 | |
| 281 | E | A | -3.6416 | |
| 282 | E | A | -3.7890 | |
| 283 | K | A | -3.7550 | |
| 284 | E | A | -3.2626 | |
| 285 | Y | A | -2.5662 | |
| 286 | P | A | -2.2705 | |
| 287 | G | A | -1.7447 | |
| 288 | A | A | 0.0000 | |
| 289 | H | A | -2.3679 | |
| 290 | T | A | -0.8494 | |
| 291 | A | A | -0.5455 | |
| 292 | T | A | -0.2161 | |
| 293 | I | A | 0.0000 | |
| 294 | K | A | -0.7442 | |
| 295 | Y | A | 0.0000 | |
| 296 | T | A | 0.0000 | |
| 297 | S | A | 0.0000 | |
| 298 | A | A | 0.0000 | |
| 299 | L | A | 0.0000 | |
| 300 | T | A | 0.0000 | |
| 301 | Y | A | 0.0000 | |
| 302 | D | A | 0.0000 | |
| 303 | A | A | 0.0000 | |
| 304 | V | A | 0.0000 | |
| 305 | Q | A | -0.5827 | |
| 306 | V | A | 0.0000 | |
| 307 | M | A | 0.0000 | |
| 308 | T | A | 0.0000 | |
| 309 | E | A | -1.4769 | |
| 310 | A | A | 0.0000 | |
| 311 | F | A | 0.0000 | |
| 312 | R | A | -2.4658 | |
| 313 | N | A | -2.4721 | |
| 314 | L | A | 0.0000 | |
| 315 | R | A | -3.1631 | |
| 316 | K | A | -3.3683 | |
| 317 | Q | A | -3.3099 | |
| 318 | R | A | -3.4093 | |
| 319 | I | A | -2.0764 | |
| 320 | E | A | -2.3497 | |
| 321 | I | A | -1.4111 | |
| 322 | S | A | -1.3059 | |
| 323 | R | A | -1.9538 | |
| 324 | R | A | -2.4624 | |
| 325 | G | A | -2.1256 | |
| 326 | N | A | -2.5948 | |
| 327 | A | A | -1.6740 | |
| 328 | G | A | -1.4083 | |
| 329 | D | A | -1.8898 | |
| 330 | C | A | 0.0000 | |
| 331 | L | A | 0.5986 | |
| 332 | A | A | -0.2196 | |
| 333 | N | A | -0.9450 | |
| 334 | P | A | -0.3241 | |
| 335 | A | A | 0.3089 | |
| 336 | V | A | 1.3734 | |
| 337 | P | A | 0.5337 | |
| 338 | W | A | -0.0991 | |
| 339 | G | A | -0.5068 | |
| 340 | Q | A | -1.2171 | |
| 341 | G | A | 0.0000 | |
| 342 | V | A | -0.7569 | |
| 343 | E | A | -1.4409 | |
| 344 | I | A | 0.0000 | |
| 345 | E | A | 0.0000 | |
| 346 | R | A | -2.5929 | |
| 347 | A | A | 0.0000 | |
| 348 | L | A | 0.0000 | |
| 349 | K | A | -2.3053 | |
| 350 | Q | A | -2.5425 | |
| 351 | V | A | 0.0000 | |
| 352 | Q | A | -2.3162 | |
| 353 | V | A | 0.0000 | |
| 354 | E | A | -2.3477 | |
| 355 | G | A | 0.0000 | |
| 356 | L | A | 0.0000 | |
| 357 | S | A | 0.0000 | |
| 358 | G | A | -1.3970 | |
| 359 | N | A | -1.8347 | |
| 360 | I | A | 0.0000 | |
| 361 | K | A | -1.9246 | |
| 362 | F | A | 0.0000 | |
| 363 | D | A | -1.5406 | |
| 364 | Q | A | -2.1706 | |
| 365 | N | A | -1.4465 | |
| 366 | G | A | 0.0000 | |
| 367 | K | A | -1.1888 | |
| 368 | R | A | 0.0000 | |
| 369 | I | A | -0.5786 | |
| 370 | N | A | -0.9371 | |
| 371 | Y | A | 0.0000 | |
| 372 | T | A | -0.6068 | |
| 373 | I | A | 0.0000 | |
| 374 | N | A | 0.0000 | |
| 375 | I | A | 0.0000 | |
| 376 | M | A | -0.9740 | |
| 377 | E | A | 0.0000 | |
| 378 | L | A | 0.0000 | |
| 379 | K | A | -1.7412 | |
| 380 | T | A | -0.8081 | |
| 381 | N | A | -1.7334 | |
| 382 | G | A | -1.0388 | |
| 383 | P | A | -1.5409 | |
| 384 | R | A | -2.7517 | |
| 385 | K | A | -1.5733 | |
| 386 | I | A | 0.0000 | |
| 387 | G | A | 0.0000 | |
| 388 | Y | A | 0.1662 | |
| 389 | W | A | 0.0000 | |
| 390 | S | A | 0.0000 | |
| 391 | E | A | -1.2655 | |
| 392 | V | A | -0.1113 | |
| 393 | D | A | -1.7657 | |
| 394 | K | A | -1.9979 | |
| 395 | M | A | -0.4040 | |
| 396 | V | A | 0.7034 | |
| 397 | V | A | 1.6377 | |
| 398 | T | A | 0.8943 | |
| 399 | L | A | 1.4596 | |
| 400 | T | A | 0.2850 | |
| 401 | E | A | -0.7334 | |
| 402 | L | A | 0.1655 | |
| 403 | P | A | -0.8115 | |
| 404 | S | A | -0.8634 | |
| 405 | G | A | -1.3898 | |
| 406 | N | A | -2.4914 | |
| 407 | D | A | -2.6194 | |
| 408 | T | A | -2.2060 | |
| 409 | S | A | -2.4708 | |
| 410 | G | A | -2.1610 | |
| 411 | L | A | -2.4334 | |
| 412 | E | A | -3.7063 | |
| 413 | N | A | -3.3664 | |
| 414 | K | A | -3.2003 | |
| 415 | T | A | -2.4139 | |
| 416 | V | A | 0.0000 | |
| 417 | V | A | 0.0000 | |
| 418 | V | A | 0.0000 | |
| 419 | T | A | 0.0000 | |
| 420 | T | A | 0.0000 | |
| 421 | I | A | 0.0000 | |
| 422 | L | A | 0.9968 | |
| 423 | E | A | 0.2560 | |
| 424 | S | A | 0.1006 | |
| 425 | P | A | 0.0000 | |
| 426 | Y | A | 0.0000 | |
| 427 | V | A | 0.0000 | |
| 428 | M | A | 0.0329 | |
| 429 | M | A | -0.8613 | |
| 430 | K | A | -1.9997 | |
| 431 | K | A | -2.3969 | |
| 432 | N | A | -2.0478 | |
| 433 | H | A | -2.6370 | |
| 434 | E | A | -2.2939 | |
| 435 | M | A | -0.8912 | |
| 436 | L | A | -1.9288 | |
| 437 | E | A | -2.7451 | |
| 438 | G | A | -2.3048 | |
| 439 | N | A | -2.2197 | |
| 440 | E | A | -2.8092 | |
| 441 | R | A | -2.7573 | |
| 442 | Y | A | -1.3997 | |
| 443 | E | A | -1.1754 | |
| 444 | G | A | 0.0000 | |
| 445 | Y | A | 0.0000 | |
| 446 | C | A | 0.0000 | |
| 447 | V | A | -0.3743 | |
| 448 | D | A | -0.4134 | |
| 449 | L | A | 0.0000 | |
| 450 | A | A | 0.0000 | |
| 451 | A | A | -0.8811 | |
| 452 | E | A | -1.0443 | |
| 453 | I | A | 0.0000 | |
| 454 | A | A | -1.4297 | |
| 455 | K | A | -2.2258 | |
| 456 | H | A | -1.2226 | |
| 457 | C | A | -0.9114 | |
| 458 | G | A | -1.7940 | |
| 459 | F | A | 0.0000 | |
| 460 | K | A | -3.2032 | |
| 461 | Y | A | -2.0764 | |
| 462 | K | A | -1.6228 | |
| 463 | L | A | 0.0000 | |
| 464 | T | A | -0.1512 | |
| 465 | I | A | 0.2844 | |
| 466 | V | A | 0.0000 | |
| 467 | G | A | -1.4825 | |
| 468 | D | A | -2.4212 | |
| 469 | G | A | -1.5381 | |
| 470 | K | A | -1.4650 | |
| 471 | Y | A | -0.5566 | |
| 472 | G | A | 0.0000 | |
| 473 | A | A | -1.2951 | |
| 474 | R | A | -2.6094 | |
| 475 | D | A | -2.8519 | |
| 476 | A | A | -2.1630 | |
| 477 | D | A | -2.7512 | |
| 478 | T | A | -2.1974 | |
| 479 | K | A | -3.1944 | |
| 480 | I | A | -1.7504 | |
| 481 | W | A | 0.0000 | |
| 482 | N | A | -1.5723 | |
| 483 | G | A | 0.0000 | |
| 484 | M | A | 0.0000 | |
| 485 | V | A | 0.0000 | |
| 486 | G | A | 0.0000 | |
| 487 | E | A | -0.8079 | |
| 488 | L | A | 0.0000 | |
| 489 | V | A | -0.0609 | |
| 490 | Y | A | -0.5584 | |
| 491 | G | A | -1.2869 | |
| 492 | K | A | -1.7992 | |
| 493 | A | A | 0.0000 | |
| 494 | D | A | -1.3186 | |
| 495 | I | A | 0.0000 | |
| 496 | A | A | 0.0000 | |
| 497 | I | A | 0.0000 | |
| 498 | A | A | 0.0000 | |
| 499 | P | A | 0.0000 | |
| 500 | L | A | 0.0000 | |
| 501 | T | A | 0.0000 | |
| 502 | I | A | 0.3196 | |
| 503 | T | A | 0.6121 | |
| 504 | L | A | 1.1081 | |
| 505 | V | A | 0.1778 | |
| 506 | R | A | 0.0000 | |
| 507 | E | A | -1.3505 | |
| 508 | E | A | -1.9938 | |
| 509 | V | A | -0.9860 | |
| 510 | I | A | 0.0000 | |
| 511 | D | A | -1.8846 | |
| 512 | F | A | -1.0404 | |
| 513 | S | A | 0.0000 | |
| 514 | K | A | -1.4538 | |
| 515 | P | A | -1.1289 | |
| 516 | F | A | 0.0000 | |
| 517 | M | A | 0.0000 | |
| 518 | S | A | -0.3838 | |
| 519 | L | A | 0.0000 | |
| 520 | G | A | 0.0000 | |
| 521 | I | A | 0.0000 | |
| 522 | S | A | 0.0000 | |
| 523 | I | A | 0.0000 | |
| 524 | M | A | 0.0000 | |
| 525 | I | A | 0.0000 | |
| 526 | K | A | -2.2133 | |
| 527 | K | A | -1.8206 | |
| 528 | P | A | -1.5694 | |
| 529 | Q | A | -2.6040 | |
| 530 | K | A | -3.3450 | |
| 531 | S | A | -2.5477 | |
| 532 | K | A | -2.6840 | |
| 533 | P | A | -1.2935 | |
| 534 | G | A | -0.1069 | |
| 535 | V | A | 2.0623 | |
| 536 | F | A | 2.3597 | |
| 537 | S | A | 0.6789 | |
| 538 | F | A | 1.1937 | |
| 539 | L | A | 0.8210 | |
| 540 | D | A | -0.8691 | |
| 541 | P | A | 0.0000 | |
| 542 | L | A | 0.0000 | |
| 543 | A | A | 0.1670 | |
| 544 | Y | A | 0.8295 | |
| 545 | E | A | -0.3726 | |
| 546 | I | A | 1.3366 | |
| 547 | W | A | 1.6455 | |
| 548 | M | A | 1.7463 | |
| 549 | C | A | 2.2199 | |
| 550 | I | A | 0.0000 | |
| 551 | V | A | 3.1513 | |
| 552 | F | A | 3.4785 | |
| 553 | A | A | 2.2369 | |
| 554 | Y | A | 2.4953 | |
| 555 | I | A | 2.8507 | |
| 556 | G | A | 1.9194 | |
| 557 | V | A | 2.0474 | |
| 558 | S | A | 0.0000 | |
| 559 | V | A | 2.5937 | |
| 560 | V | A | 2.0985 | |
| 561 | L | A | 0.0000 | |
| 562 | F | A | 2.3832 | |
| 563 | L | A | 2.0667 | |
| 564 | V | A | 1.4518 | |
| 565 | S | A | 0.0000 | |
| 566 | R | A | 0.4136 | |
| 567 | F | A | 1.8003 | |
| 568 | S | A | 1.2315 | |
| 569 | P | A | 0.6904 | |
| 570 | Y | A | 1.3788 | |
| 571 | E | A | 0.0000 | |
| 572 | W | A | -0.2563 | |
| 573 | H | A | -1.7333 | |
| 574 | T | A | -2.0678 | |
| 575 | E | A | -2.9590 | |
| 576 | E | A | -2.7166 | |
| 577 | F | A | -1.4482 | |
| 578 | E | A | -2.8208 | |
| 579 | D | A | -3.2869 | |
| 580 | G | A | -2.9864 | |
| 581 | R | A | -3.5851 | |
| 582 | E | A | -3.2368 | |
| 583 | T | A | -2.1942 | |
| 584 | Q | A | -2.3011 | |
| 585 | S | A | -1.7653 | |
| 586 | S | A | -2.2238 | |
| 587 | E | A | -2.6238 | |
| 588 | S | A | -1.8123 | |
| 589 | T | A | -1.5417 | |
| 590 | N | A | -1.3273 | |
| 591 | E | A | -0.8194 | |
| 592 | F | A | 0.0000 | |
| 593 | G | A | 0.9623 | |
| 594 | I | A | 2.9331 | |
| 595 | F | A | 2.8669 | |
| 596 | N | A | 1.4256 | |
| 597 | S | A | 0.0000 | |
| 598 | L | A | 2.3458 | |
| 599 | W | A | 1.6686 | |
| 600 | F | A | 0.7997 | |
| 601 | S | A | 0.0000 | |
| 602 | L | A | 1.0231 | |
| 603 | G | A | 0.0000 | |
| 604 | A | A | 0.1844 | |
| 605 | F | A | 0.8169 | |
| 606 | M | A | 0.1910 | |
| 607 | Q | A | -1.0099 | |
| 608 | Q | A | -1.7056 | |
| 609 | G | A | -1.3916 | |
| 610 | C | A | -1.1520 | |
| 611 | D | A | -1.8518 | |
| 612 | I | A | -0.9653 | |
| 613 | S | A | -1.0823 | |
| 614 | P | A | 0.0000 | |
| 615 | R | A | -0.3950 | |
| 616 | S | A | 0.0000 | |
| 617 | L | A | 1.4831 | |
| 618 | S | A | 0.9926 | |
| 619 | G | A | 0.0000 | |
| 620 | R | A | -0.2945 | |
| 621 | I | A | 1.9864 | |
| 622 | V | A | 1.5810 | |
| 623 | G | A | 1.0660 | |
| 624 | G | A | 1.4943 | |
| 625 | V | A | 3.0056 | |
| 626 | W | A | 0.0000 | |
| 627 | W | A | 2.8608 | |
| 628 | F | A | 3.7496 | |
| 629 | F | A | 3.0337 | |
| 630 | T | A | 0.0000 | |
| 631 | L | A | 2.8403 | |
| 632 | I | A | 3.0833 | |
| 633 | I | A | 2.1388 | |
| 634 | I | A | 1.2218 | |
| 635 | S | A | 0.8116 | |
| 636 | S | A | 0.5520 | |
| 637 | Y | A | 0.2848 | |
| 638 | T | A | 0.0132 | |
| 639 | A | A | -0.1609 | |
| 640 | N | A | -0.7072 | |
| 641 | L | A | 0.1399 | |
| 642 | A | A | 0.5436 | |
| 643 | A | A | 0.5757 | |
| 644 | F | A | 0.5466 | |
| 645 | L | A | 1.2754 | |
| 646 | T | A | 0.6038 | |
| 647 | V | A | 0.7864 | |
| 648 | E | A | -1.8762 | |
| 649 | R | A | -1.8684 | |
| 650 | M | A | -0.8676 | |
| 651 | V | A | 0.4366 | |
| 652 | S | A | -0.0910 | |
| 653 | P | A | -0.3208 | |
| 654 | I | A | 0.0000 | |
| 655 | E | A | -2.3029 | |
| 656 | S | A | -1.9696 | |
| 657 | A | A | 0.0000 | |
| 658 | E | A | -2.8992 | |
| 659 | D | A | -2.4052 | |
| 660 | L | A | 0.0000 | |
| 661 | S | A | -2.1396 | |
| 662 | K | A | -2.8292 | |
| 663 | Q | A | -1.9889 | |
| 664 | T | A | -1.6124 | |
| 665 | E | A | -2.4691 | |
| 666 | I | A | 0.0000 | |
| 667 | A | A | -0.9178 | |
| 668 | Y | A | 0.0000 | |
| 669 | G | A | 0.0000 | |
| 670 | T | A | 0.0000 | |
| 671 | L | A | -0.9886 | |
| 672 | D | A | -1.7337 | |
| 673 | S | A | -1.1573 | |
| 674 | G | A | -0.7840 | |
| 675 | S | A | -0.4858 | |
| 676 | T | A | 0.0000 | |
| 677 | K | A | -1.3213 | |
| 678 | E | A | -1.6455 | |
| 679 | F | A | -1.4071 | |
| 680 | F | A | 0.0000 | |
| 681 | R | A | -3.3977 | |
| 682 | R | A | -2.7673 | |
| 683 | S | A | -1.9532 | |
| 684 | K | A | -1.7961 | |
| 685 | I | A | 0.4888 | |
| 686 | A | A | -0.2024 | |
| 687 | V | A | -0.9835 | |
| 688 | F | A | 0.0000 | |
| 689 | D | A | -2.4216 | |
| 690 | K | A | -2.6351 | |
| 691 | M | A | 0.0000 | |
| 692 | W | A | -2.0793 | |
| 693 | T | A | -1.7775 | |
| 694 | Y | A | -1.2104 | |
| 695 | M | A | 0.0000 | |
| 696 | R | A | -2.4948 | |
| 697 | S | A | -1.5023 | |
| 698 | A | A | -1.5229 | |
| 699 | E | A | -2.3038 | |
| 700 | P | A | -1.4199 | |
| 701 | S | A | -1.2760 | |
| 702 | V | A | 0.0000 | |
| 703 | F | A | -0.8673 | |
| 704 | V | A | 0.0000 | |
| 705 | R | A | -2.2025 | |
| 706 | T | A | -1.2977 | |
| 707 | T | A | -0.6537 | |
| 708 | A | A | -0.4579 | |
| 709 | E | A | -0.8665 | |
| 710 | G | A | 0.0000 | |
| 711 | V | A | 0.0000 | |
| 712 | A | A | -0.8691 | |
| 713 | R | A | -1.5649 | |
| 714 | V | A | 0.0000 | |
| 715 | R | A | -2.3217 | |
| 716 | K | A | -2.8090 | |
| 717 | S | A | -2.4771 | |
| 718 | K | A | -3.2096 | |
| 719 | G | A | -2.7082 | |
| 720 | K | A | -2.8350 | |
| 721 | Y | A | 0.0000 | |
| 722 | A | A | 0.0000 | |
| 723 | Y | A | 0.0000 | |
| 724 | L | A | 0.0000 | |
| 725 | L | A | 0.0000 | |
| 726 | E | A | -0.5675 | |
| 727 | S | A | 0.0000 | |
| 728 | T | A | 0.0000 | |
| 729 | M | A | 0.0000 | |
| 730 | N | A | 0.0000 | |
| 731 | E | A | -1.1579 | |
| 732 | Y | A | 0.0000 | |
| 733 | I | A | -1.0799 | |
| 734 | E | A | -1.7934 | |
| 735 | Q | A | -2.1067 | |
| 736 | R | A | -2.3050 | |
| 737 | K | A | -2.4876 | |
| 738 | P | A | -1.7273 | |
| 739 | C | A | -1.5946 | |
| 740 | D | A | -1.5098 | |
| 741 | T | A | 0.0000 | |
| 742 | M | A | -0.8649 | |
| 743 | K | A | -1.2530 | |
| 744 | V | A | 0.0000 | |
| 745 | G | A | -1.4111 | |
| 746 | G | A | -1.3791 | |
| 747 | N | A | -1.4084 | |
| 748 | L | A | -0.6164 | |
| 749 | D | A | -0.7083 | |
| 750 | S | A | -0.6840 | |
| 751 | K | A | -0.5678 | |
| 752 | G | A | 0.0000 | |
| 753 | Y | A | 0.0000 | |
| 754 | G | A | 0.0000 | |
| 755 | I | A | 0.0000 | |
| 756 | A | A | 0.0000 | |
| 757 | T | A | 0.0000 | |
| 758 | P | A | -1.3816 | |
| 759 | K | A | -2.3914 | |
| 760 | G | A | -1.7902 | |
| 761 | S | A | -1.4004 | |
| 762 | S | A | -0.8364 | |
| 763 | L | A | 0.0000 | |
| 764 | G | A | -1.1242 | |
| 765 | N | A | -1.1694 | |
| 766 | A | A | -0.3097 | |
| 767 | V | A | 0.0000 | |
| 768 | N | A | -0.5799 | |
| 769 | L | A | 0.4418 | |
| 770 | A | A | 0.0000 | |
| 771 | V | A | 0.0000 | |
| 772 | L | A | -1.2804 | |
| 773 | K | A | -2.2100 | |
| 774 | L | A | 0.0000 | |
| 775 | N | A | -3.1498 | |
| 776 | E | A | -3.5347 | |
| 777 | Q | A | -3.1510 | |
| 778 | G | A | -2.7161 | |
| 779 | L | A | -2.3175 | |
| 780 | L | A | 0.0000 | |
| 781 | D | A | -3.5784 | |
| 782 | K | A | -3.5190 | |
| 783 | L | A | 0.0000 | |
| 784 | K | A | -2.2865 | |
| 785 | N | A | -2.9738 | |
| 786 | K | A | -2.8820 | |
| 787 | W | A | 0.0000 | |
| 788 | W | A | 0.0000 | |
| 789 | Y | A | -1.8292 | |
| 790 | D | A | -3.2123 | |
| 791 | K | A | -2.8689 | |
| 792 | G | A | -2.4425 | |
| 793 | E | A | -2.4515 | |
| 794 | C | A | 0.0000 | |
| 795 | G | A | -1.8846 | |
| 796 | S | A | -1.3324 | |
| 797 | G | A | -1.4328 | |
| 798 | G | A | -1.8187 | |
| 799 | G | A | -2.4518 | |
| 800 | D | A | -3.7642 | |
| 801 | S | A | -3.0406 | |
| 802 | K | A | -3.8802 | |
| 803 | E | A | -4.0859 | |
| 804 | K | A | -3.5303 | |
| 805 | T | A | -1.5782 | |
| 806 | S | A | -0.5483 | |
| 807 | A | A | 0.6554 | |
| 808 | L | A | 2.0112 | |
| 809 | S | A | 1.2395 | |
| 810 | L | A | 2.3390 | |
| 811 | S | A | 1.1986 | |
| 812 | N | A | 1.4197 | |
| 813 | V | A | 2.8167 | |
| 814 | A | A | 3.0129 | |
| 815 | G | A | 0.0000 | |
| 816 | V | A | 4.5185 | |
| 817 | F | A | 4.8942 | |
| 818 | Y | A | 4.6211 | |
| 819 | I | A | 4.5536 | |
| 820 | L | A | 4.5070 | |
| 821 | V | A | 3.5198 | |
| 822 | G | A | 2.5471 | |
| 823 | G | A | 2.6000 | |
| 824 | L | A | 3.1619 | |
| 825 | G | A | 2.2560 | |
| 826 | L | A | 3.1173 | |
| 827 | A | A | 2.6812 | |
| 828 | M | A | 2.9453 | |
| 829 | L | A | 3.6760 | |
| 830 | V | A | 3.3319 | |
| 831 | A | A | 2.7350 | |
| 832 | L | A | 3.5032 | |
| 833 | I | A | 2.6338 | |
| 834 | E | A | 0.9938 | |
| 835 | F | A | 2.1099 | |
| 836 | C | A | 1.0713 | |
| 837 | Y | A | 0.3184 | |
| 838 | K | A | -1.7165 | |
| 839 | S | A | -1.9103 | |
| 840 | R | A | -2.9494 | |
| 841 | A | A | -2.9146 | |
| 842 | E | A | -3.7359 | |
| 843 | A | A | -2.9657 | |
| 844 | K | A | -3.8528 | |
| 845 | R | A | -3.4166 | |
| 846 | M | A | -2.0473 | |
| 847 | K | A | -2.7256 | |
| 848 | V | A | -1.0622 | |
| 849 | A | A | -1.5678 | |
| 850 | K | A | -2.6717 | |
| 851 | N | A | -2.1943 | |
| 852 | A | A | -1.2851 | |
| 853 | Q | A | -2.3622 | |
| 854 | N | A | -2.0146 | |
| 855 | I | A | -0.0240 | |
| 856 | N | A | -1.1919 | |
| 857 | P | A | -1.1216 | |
| 858 | S | A | -0.8172 | |
| 859 | S | A | -1.0856 | |
| 860 | S | A | -1.3029 | |
| 861 | Q | A | -2.2324 | |
| 862 | N | A | -2.4560 | |
| 863 | S | A | -1.8109 | |
| 864 | Q | A | -1.8152 | |
| 865 | N | A | -1.1327 | |
| 866 | F | A | 1.0908 | |
| 867 | A | A | 0.6391 | |
| 868 | T | A | 0.5665 | |
| 869 | Y | A | 0.1798 | |
| 870 | K | A | -1.9959 | |
| 871 | E | A | -2.4106 | |
| 872 | G | A | -1.0377 | |
| 873 | Y | A | 0.7121 | |
| 874 | N | A | 0.2470 | |
| 875 | V | A | 2.2436 | |
| 876 | Y | A | 1.9253 | |
| 877 | G | A | 1.0756 | |
| 878 | I | A | 1.5824 | |
| 879 | E | A | -0.6125 | |
| 880 | S | A | 0.0805 | |
| 881 | V | A | 1.0388 | |
| 882 | K | A | -0.0778 | |
| 883 | I | A | 1.5130 |
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 | -0.4733 | 7.5467 | View | CSV | PDB |
| 4.5 | -0.5399 | 7.5467 | View | CSV | PDB |
| 5.0 | -0.6216 | 7.5467 | View | CSV | PDB |
| 5.5 | -0.7013 | 7.5467 | View | CSV | PDB |
| 6.0 | -0.7604 | 7.5467 | View | CSV | PDB |
| 6.5 | -0.7853 | 7.5467 | View | CSV | PDB |
| 7.0 | -0.7764 | 7.5467 | View | CSV | PDB |
| 7.5 | -0.7449 | 7.5466 | View | CSV | PDB |
| 8.0 | -0.7013 | 7.5463 | View | CSV | PDB |
| 8.5 | -0.6495 | 7.5455 | View | CSV | PDB |
| 9.0 | -0.5893 | 7.543 | 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