| Chain sequence(s) |
A: IPAEEENPAFWNRQAAQALDVAKKLQPIQTAAKNVILFLGDGMGVPTVTATRILKGQMNGKLGPETPLAMDQFPYVALSKTYNVDRQVPDSAGTATAYLCGVKGNYRTIGVSAAARYNQCNTTRGNEVTSVINRAKKAGKAVGVVTTTRVQHASPAGAYAHTVNRNWYSDADLPADAQKNGCQDIAAQLVYNMDIDVILGGGRMYMFPEGTPDPEYPDDASVNGVRKDKQNLVQEWQAKHQGAQYVWNRMKLLQAADDSSVTHLMGLFEPADMKYNVQQDHTKDPTLAEMTEAALQVLSRNPRGFYLFVEGGRIDHGHHDGKAYMALTEAIMFDNAIAKANELTSELDTLILVTADHSHVFSFGGYTLRGTSIFGLAPGKALDSKSYTSILYGNGPGYALGGGSRPDVNGSTSEEPSYRQQAAVPLASETHGGEDVAVFARGPQAHLVHGVQEETFVAHIMAFAGCVEPYTDCNLPAPA
B: IPAEEENPAFWNRQAAQALDVAKKLQPIQTAAKNVILFLGDGMGVPTVTATRILKGQMNGKLGPETPLAMDQFPYVALSKTYNVDRQVPDSAGTATAYLCGVKGNYRTIGVSAAARYNQCNTTRGNEVTSVINRAKKAGKAVGVVTTTRVQHASPAGAYAHTVNRNWYSDADLPADAQKNGCQDIAAQLVYNMDIDVILGGGRMYMFPEGTPDPEYPDDASVNGVRKDKQNLVQEWQAKHQGAQYVWNRMKLLQAADDSSVTHLMGLFEPADMKYNVQQDHTKDPTLAEMTEAALQVLSRNPRGFYLFVEGGRIDHGHHDGKAYMALTEAIMFDNAIAKANELTSELDTLILVTADHSHVFSFGGYTLRGTSIFGLAPGKALDSKSYTSILYGNGPGYALGGGSRPDVNGSTSEEPSYRQQAAVPLASETHGGEDVAVFARGPQAHLVHGVQEETFVAHIMAFAGCVEPYTDCNLPAPA input PDB |
| Selected Chain(s) | A,B |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[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 (00:10:37)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/4d2606d2b933713/tmp/folded.pdb (00:10:37)
[INFO] Main: Simulation completed successfully. (00:25:49)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 2 | I | A | 1.2271 | |
| 3 | P | A | -0.0024 | |
| 4 | A | A | -0.7552 | |
| 5 | E | A | -1.8647 | |
| 6 | E | A | 0.0000 | |
| 7 | E | A | -1.1475 | |
| 8 | N | A | -1.7804 | |
| 9 | P | A | -1.2130 | |
| 10 | A | A | -1.1261 | |
| 11 | F | A | -0.9937 | |
| 12 | W | A | 0.0000 | |
| 13 | N | A | -1.5969 | |
| 14 | R | A | -2.4321 | |
| 15 | Q | A | -2.1622 | |
| 16 | A | A | 0.0000 | |
| 17 | A | A | -1.7622 | |
| 18 | Q | A | -2.3126 | |
| 19 | A | A | -1.3731 | |
| 20 | L | A | 0.0000 | |
| 21 | D | A | -2.1037 | |
| 22 | V | A | -0.8084 | |
| 23 | A | A | 0.0000 | |
| 24 | K | A | -2.2938 | |
| 25 | K | A | -2.3434 | |
| 26 | L | A | -1.3448 | |
| 27 | Q | A | -1.8279 | |
| 28 | P | A | -1.1291 | |
| 29 | I | A | -0.3033 | |
| 30 | Q | A | -1.3320 | |
| 31 | T | A | -0.5240 | |
| 32 | A | A | 0.0000 | |
| 33 | A | A | 0.0000 | |
| 34 | K | A | -0.9239 | |
| 35 | N | A | 0.0000 | |
| 36 | V | A | 0.0000 | |
| 37 | I | A | 0.0000 | |
| 38 | L | A | 0.0000 | |
| 39 | F | A | 0.0000 | |
| 40 | L | A | 0.0000 | |
| 41 | G | A | 0.0000 | |
| 42 | D | A | 0.0000 | |
| 43 | G | A | 0.0000 | |
| 44 | M | A | 0.0000 | |
| 45 | G | A | 0.0000 | |
| 46 | V | A | 0.0000 | |
| 47 | P | A | 0.0000 | |
| 48 | T | A | 0.0000 | |
| 49 | V | A | 0.0000 | |
| 50 | T | A | 0.0000 | |
| 51 | A | A | 0.0000 | |
| 52 | T | A | 0.0000 | |
| 53 | R | A | 0.0000 | |
| 54 | I | A | 0.0000 | |
| 55 | L | A | 0.0000 | |
| 56 | K | A | -0.5014 | |
| 57 | G | A | 0.0000 | |
| 58 | Q | A | -0.9423 | |
| 59 | M | A | -0.1746 | |
| 60 | N | A | -1.5761 | |
| 61 | G | A | -1.6440 | |
| 62 | K | A | -2.0665 | |
| 63 | L | A | -0.4563 | |
| 64 | G | A | 0.0000 | |
| 65 | P | A | 0.0000 | |
| 66 | E | A | -0.5993 | |
| 67 | T | A | -0.8073 | |
| 68 | P | A | -0.6153 | |
| 69 | L | A | 0.0000 | |
| 70 | A | A | -0.6448 | |
| 71 | M | A | 0.0000 | |
| 72 | D | A | 0.0000 | |
| 73 | Q | A | -1.2336 | |
| 74 | F | A | 0.0000 | |
| 75 | P | A | -0.1538 | |
| 76 | Y | A | -0.0708 | |
| 77 | V | A | 0.0000 | |
| 78 | A | A | 0.0000 | |
| 79 | L | A | 0.0000 | |
| 80 | S | A | 0.0000 | |
| 81 | K | A | 0.0000 | |
| 82 | T | A | 0.0000 | |
| 83 | Y | A | 0.0000 | |
| 84 | N | A | 0.0000 | |
| 85 | V | A | 0.0000 | |
| 86 | D | A | 0.3278 | |
| 87 | R | A | 0.1983 | |
| 88 | Q | A | 0.0000 | |
| 89 | V | A | 0.0000 | |
| 90 | P | A | 0.0000 | |
| 91 | D | A | 0.0000 | |
| 92 | S | A | 0.0000 | |
| 93 | A | A | 0.0000 | |
| 94 | G | A | 0.0000 | |
| 95 | T | A | 0.0000 | |
| 96 | A | A | 0.0000 | |
| 97 | T | A | 0.0000 | |
| 98 | A | A | 0.0000 | |
| 99 | Y | A | 0.0000 | |
| 100 | L | A | 0.0000 | |
| 101 | C | A | 0.0000 | |
| 102 | G | A | 0.0000 | |
| 103 | V | A | 0.0000 | |
| 104 | K | A | 0.0000 | |
| 105 | G | A | 0.0000 | |
| 106 | N | A | 0.0000 | |
| 107 | Y | A | -0.2380 | |
| 108 | R | A | -0.9078 | |
| 109 | T | A | 0.0000 | |
| 110 | I | A | 0.0000 | |
| 111 | G | A | 0.0000 | |
| 112 | V | A | 0.0000 | |
| 113 | S | A | 0.0000 | |
| 114 | A | A | 0.0000 | |
| 115 | A | A | -0.9863 | |
| 116 | A | A | 0.0000 | |
| 117 | R | A | -1.2699 | |
| 118 | Y | A | -0.8772 | |
| 119 | N | A | -1.7210 | |
| 120 | Q | A | -2.0467 | |
| 121 | C | A | 0.0000 | |
| 122 | N | A | -2.5578 | |
| 123 | T | A | -1.7569 | |
| 124 | T | A | 0.0000 | |
| 125 | R | A | -2.6487 | |
| 126 | G | A | -1.7385 | |
| 127 | N | A | -1.8279 | |
| 128 | E | A | -1.7186 | |
| 129 | V | A | 0.0000 | |
| 130 | T | A | -0.4018 | |
| 131 | S | A | 0.0000 | |
| 132 | V | A | 0.0000 | |
| 133 | I | A | 0.0000 | |
| 134 | N | A | 0.0000 | |
| 135 | R | A | -1.0938 | |
| 136 | A | A | 0.0000 | |
| 137 | K | A | -1.3650 | |
| 138 | K | A | -2.0713 | |
| 139 | A | A | -1.3685 | |
| 140 | G | A | -1.3801 | |
| 141 | K | A | 0.0000 | |
| 142 | A | A | 0.0000 | |
| 143 | V | A | 0.0000 | |
| 144 | G | A | 0.0000 | |
| 145 | V | A | 0.0000 | |
| 146 | V | A | 0.0000 | |
| 147 | T | A | 0.0000 | |
| 148 | T | A | 0.0000 | |
| 149 | T | A | 0.0000 | |
| 150 | R | A | -0.3290 | |
| 151 | V | A | 0.0000 | |
| 152 | Q | A | 0.0000 | |
| 153 | H | A | 0.0000 | |
| 154 | A | A | 0.0000 | |
| 155 | S | A | 0.0000 | |
| 156 | P | A | 0.0000 | |
| 157 | A | A | 0.0000 | |
| 158 | G | A | 0.0000 | |
| 159 | A | A | 0.0000 | |
| 160 | Y | A | 0.0000 | |
| 161 | A | A | 0.0000 | |
| 162 | H | A | -0.8726 | |
| 163 | T | A | 0.0000 | |
| 164 | V | A | 0.0000 | |
| 165 | N | A | 0.0000 | |
| 166 | R | A | -0.7954 | |
| 167 | N | A | -1.1569 | |
| 168 | W | A | 0.0000 | |
| 169 | Y | A | -0.4495 | |
| 170 | S | A | 0.0000 | |
| 171 | D | A | 0.0000 | |
| 172 | A | A | -1.2962 | |
| 173 | D | A | -1.3705 | |
| 174 | L | A | 0.0000 | |
| 175 | P | A | -1.5109 | |
| 176 | A | A | -1.8604 | |
| 177 | D | A | -3.1327 | |
| 178 | A | A | 0.0000 | |
| 179 | Q | A | -2.7713 | |
| 180 | K | A | -3.2474 | |
| 181 | N | A | -2.8398 | |
| 182 | G | A | -1.9756 | |
| 183 | C | A | -1.9373 | |
| 184 | Q | A | -1.1672 | |
| 185 | D | A | 0.0000 | |
| 186 | I | A | 0.0000 | |
| 187 | A | A | 0.0000 | |
| 188 | A | A | -0.0687 | |
| 189 | Q | A | 0.0000 | |
| 190 | L | A | 0.0000 | |
| 191 | V | A | 0.0000 | |
| 192 | Y | A | 0.7534 | |
| 193 | N | A | 0.0793 | |
| 194 | M | A | -0.2600 | |
| 195 | D | A | -0.7888 | |
| 196 | I | A | 0.0000 | |
| 197 | D | A | -0.3852 | |
| 198 | V | A | 0.0000 | |
| 199 | I | A | 0.0000 | |
| 200 | L | A | 0.0000 | |
| 201 | G | A | 0.0000 | |
| 202 | G | A | 0.0000 | |
| 203 | G | A | 0.0000 | |
| 204 | R | A | 0.0000 | |
| 205 | M | A | -0.0737 | |
| 206 | Y | A | 0.0000 | |
| 207 | M | A | 0.0000 | |
| 208 | F | A | -1.4014 | |
| 209 | P | A | -2.4261 | |
| 210 | E | A | -2.9032 | |
| 211 | G | A | -1.7512 | |
| 212 | T | A | -0.9699 | |
| 213 | P | A | -1.2260 | |
| 214 | D | A | 0.0000 | |
| 215 | P | A | -0.4753 | |
| 216 | E | A | -0.6877 | |
| 217 | Y | A | -0.8199 | |
| 218 | P | A | -1.4374 | |
| 219 | D | A | -2.3791 | |
| 220 | D | A | -1.9263 | |
| 221 | A | A | -1.3132 | |
| 222 | S | A | -0.8071 | |
| 223 | V | A | -0.4569 | |
| 224 | N | A | -1.0626 | |
| 225 | G | A | 0.0000 | |
| 226 | V | A | -1.3027 | |
| 227 | R | A | 0.0000 | |
| 228 | K | A | -3.2449 | |
| 229 | D | A | -2.8643 | |
| 230 | K | A | -3.2724 | |
| 231 | Q | A | -2.5712 | |
| 232 | N | A | -1.8135 | |
| 233 | L | A | 0.0000 | |
| 234 | V | A | 0.0000 | |
| 235 | Q | A | -2.1338 | |
| 236 | E | A | -1.8577 | |
| 237 | W | A | 0.0000 | |
| 238 | Q | A | -1.8435 | |
| 239 | A | A | -1.6378 | |
| 240 | K | A | -1.9665 | |
| 241 | H | A | -1.7695 | |
| 242 | Q | A | -1.7596 | |
| 243 | G | A | -1.1683 | |
| 244 | A | A | -1.0870 | |
| 245 | Q | A | -1.0372 | |
| 246 | Y | A | -0.4766 | |
| 247 | V | A | 0.0000 | |
| 248 | W | A | -0.1854 | |
| 249 | N | A | -0.4703 | |
| 250 | R | A | -0.8695 | |
| 251 | M | A | -0.0722 | |
| 252 | K | A | -1.2268 | |
| 253 | L | A | 0.0000 | |
| 254 | L | A | -0.6863 | |
| 255 | Q | A | -1.8739 | |
| 256 | A | A | 0.0000 | |
| 257 | A | A | 0.0000 | |
| 258 | D | A | -2.5228 | |
| 259 | D | A | -2.1167 | |
| 260 | S | A | -1.5233 | |
| 261 | S | A | -0.9494 | |
| 262 | V | A | -1.0639 | |
| 263 | T | A | -0.8882 | |
| 264 | H | A | -0.6911 | |
| 265 | L | A | 0.0000 | |
| 266 | M | A | 0.0000 | |
| 267 | G | A | 0.0000 | |
| 268 | L | A | 0.0000 | |
| 269 | F | A | 0.0000 | |
| 270 | E | A | 0.0000 | |
| 271 | P | A | 0.0000 | |
| 272 | A | A | -0.2536 | |
| 273 | D | A | -0.6083 | |
| 274 | M | A | 0.0000 | |
| 275 | K | A | -1.3395 | |
| 276 | Y | A | 0.0000 | |
| 277 | N | A | -0.7215 | |
| 278 | V | A | 0.1027 | |
| 279 | Q | A | -1.3388 | |
| 280 | Q | A | -1.7288 | |
| 281 | D | A | -2.3127 | |
| 282 | H | A | -1.9781 | |
| 283 | T | A | -1.1591 | |
| 284 | K | A | -1.4867 | |
| 285 | D | A | 0.0000 | |
| 286 | P | A | 0.0000 | |
| 287 | T | A | -0.8290 | |
| 288 | L | A | 0.0000 | |
| 289 | A | A | -0.5631 | |
| 290 | E | A | -0.7097 | |
| 291 | M | A | 0.0000 | |
| 292 | T | A | 0.0000 | |
| 293 | E | A | -0.7755 | |
| 294 | A | A | 0.0000 | |
| 295 | A | A | 0.0000 | |
| 296 | L | A | 0.0000 | |
| 297 | Q | A | -1.2479 | |
| 298 | V | A | 0.0000 | |
| 299 | L | A | 0.0000 | |
| 300 | S | A | -1.4215 | |
| 301 | R | A | -2.3892 | |
| 302 | N | A | -1.9236 | |
| 303 | P | A | -1.8598 | |
| 304 | R | A | -2.4927 | |
| 305 | G | A | 0.0000 | |
| 306 | F | A | 0.0000 | |
| 307 | Y | A | 0.0000 | |
| 308 | L | A | 0.0000 | |
| 309 | F | A | 0.0000 | |
| 310 | V | A | 0.0000 | |
| 311 | E | A | 0.0000 | |
| 312 | G | A | 0.0000 | |
| 313 | G | A | 0.0000 | |
| 314 | R | A | -0.4912 | |
| 315 | I | A | 0.0000 | |
| 316 | D | A | 0.0000 | |
| 317 | H | A | -0.4633 | |
| 318 | G | A | 0.0000 | |
| 319 | H | A | 0.0000 | |
| 320 | H | A | -0.6525 | |
| 321 | D | A | -0.9719 | |
| 322 | G | A | 0.0000 | |
| 323 | K | A | -0.9786 | |
| 324 | A | A | 0.0000 | |
| 325 | Y | A | -0.3162 | |
| 326 | M | A | 0.0000 | |
| 327 | A | A | 0.0000 | |
| 328 | L | A | 0.0000 | |
| 329 | T | A | 0.0000 | |
| 330 | E | A | 0.0000 | |
| 331 | A | A | 0.0000 | |
| 332 | I | A | 0.0000 | |
| 333 | M | A | -0.0009 | |
| 334 | F | A | 0.0000 | |
| 335 | D | A | 0.0000 | |
| 336 | N | A | -0.6641 | |
| 337 | A | A | 0.0000 | |
| 338 | I | A | 0.0000 | |
| 339 | A | A | -1.0249 | |
| 340 | K | A | -1.4377 | |
| 341 | A | A | 0.0000 | |
| 342 | N | A | -1.4713 | |
| 343 | E | A | -1.9996 | |
| 344 | L | A | -0.5014 | |
| 345 | T | A | -0.5512 | |
| 346 | S | A | -0.5165 | |
| 347 | E | A | -0.9474 | |
| 348 | L | A | 0.7418 | |
| 349 | D | A | -0.1142 | |
| 350 | T | A | 0.0000 | |
| 351 | L | A | 0.0000 | |
| 352 | I | A | 0.0000 | |
| 353 | L | A | 0.0000 | |
| 354 | V | A | 0.0000 | |
| 355 | T | A | 0.0000 | |
| 356 | A | A | 0.0000 | |
| 357 | D | A | 0.0000 | |
| 358 | H | A | 0.0000 | |
| 359 | S | A | 0.0000 | |
| 360 | H | A | 0.0000 | |
| 361 | V | A | 0.0000 | |
| 362 | F | A | 0.0000 | |
| 363 | S | A | 0.0000 | |
| 364 | F | A | 0.0000 | |
| 365 | G | A | 0.0000 | |
| 366 | G | A | 0.0000 | |
| 367 | Y | A | 0.3138 | |
| 368 | T | A | 0.0000 | |
| 369 | L | A | 0.8268 | |
| 370 | R | A | 0.0000 | |
| 371 | G | A | -0.0159 | |
| 372 | T | A | 0.1660 | |
| 373 | S | A | -0.0463 | |
| 374 | I | A | 0.0000 | |
| 375 | F | A | 0.0000 | |
| 376 | G | A | 0.0000 | |
| 377 | L | A | -0.3110 | |
| 378 | A | A | 0.0000 | |
| 379 | P | A | -0.4488 | |
| 380 | G | A | -1.1883 | |
| 381 | K | A | -2.0497 | |
| 382 | A | A | 0.0000 | |
| 383 | L | A | 0.6849 | |
| 384 | D | A | -0.5879 | |
| 385 | S | A | -1.0567 | |
| 386 | K | A | -1.7657 | |
| 387 | S | A | 0.0000 | |
| 388 | Y | A | 0.0000 | |
| 389 | T | A | 0.0000 | |
| 390 | S | A | 0.0000 | |
| 391 | I | A | 0.0000 | |
| 392 | L | A | 0.0000 | |
| 393 | Y | A | 0.0000 | |
| 394 | G | A | 0.0000 | |
| 395 | N | A | 0.0000 | |
| 396 | G | A | 0.0000 | |
| 397 | P | A | -0.1192 | |
| 398 | G | A | 0.0000 | |
| 399 | Y | A | 0.3494 | |
| 400 | A | A | 0.0185 | |
| 401 | L | A | -0.0397 | |
| 402 | G | A | -0.8385 | |
| 403 | G | A | -0.8594 | |
| 404 | G | A | -0.8461 | |
| 405 | S | A | -0.7300 | |
| 406 | R | A | 0.0000 | |
| 407 | P | A | -1.3285 | |
| 408 | D | A | -2.5856 | |
| 409 | V | A | 0.0000 | |
| 410 | N | A | -1.8696 | |
| 411 | G | A | -1.1917 | |
| 412 | S | A | -1.2618 | |
| 413 | T | A | -1.6335 | |
| 414 | S | A | 0.0000 | |
| 415 | E | A | -1.7897 | |
| 416 | E | A | -2.3613 | |
| 417 | P | A | -1.1400 | |
| 418 | S | A | -1.1736 | |
| 419 | Y | A | -1.2718 | |
| 420 | R | A | -1.2947 | |
| 421 | Q | A | 0.0000 | |
| 422 | Q | A | 0.0000 | |
| 423 | A | A | 0.0000 | |
| 424 | A | A | 0.0000 | |
| 425 | V | A | 0.0000 | |
| 426 | P | A | 0.2906 | |
| 427 | L | A | 0.2840 | |
| 428 | A | A | 0.2998 | |
| 429 | S | A | -0.1279 | |
| 430 | E | A | 0.0000 | |
| 431 | T | A | 0.0000 | |
| 432 | H | A | 0.0000 | |
| 433 | G | A | 0.0000 | |
| 434 | G | A | 0.0000 | |
| 435 | E | A | 0.0000 | |
| 436 | D | A | 0.0000 | |
| 437 | V | A | 0.0000 | |
| 438 | A | A | 0.0000 | |
| 439 | V | A | 0.0000 | |
| 440 | F | A | 0.0000 | |
| 441 | A | A | 0.0000 | |
| 442 | R | A | -0.5179 | |
| 443 | G | A | 0.0000 | |
| 444 | P | A | 0.0000 | |
| 445 | Q | A | 0.0000 | |
| 446 | A | A | 0.0000 | |
| 447 | H | A | -0.4964 | |
| 448 | L | A | 0.0000 | |
| 449 | V | A | 0.0000 | |
| 450 | H | A | -0.0375 | |
| 451 | G | A | 0.0000 | |
| 452 | V | A | -0.1766 | |
| 453 | Q | A | -0.4152 | |
| 454 | E | A | -0.3850 | |
| 455 | E | A | 0.0000 | |
| 456 | T | A | 0.0000 | |
| 457 | F | A | 0.0000 | |
| 458 | V | A | 0.0000 | |
| 459 | A | A | 0.0000 | |
| 460 | H | A | 0.0000 | |
| 461 | I | A | 0.0000 | |
| 462 | M | A | 0.0000 | |
| 463 | A | A | 0.0000 | |
| 464 | F | A | 0.0000 | |
| 465 | A | A | 0.0000 | |
| 466 | G | A | -0.1641 | |
| 467 | C | A | -0.5697 | |
| 468 | V | A | 0.0000 | |
| 469 | E | A | -0.8304 | |
| 470 | P | A | -0.6910 | |
| 471 | Y | A | -0.8363 | |
| 472 | T | A | -1.0982 | |
| 473 | D | A | -2.0971 | |
| 474 | C | A | -1.3608 | |
| 475 | N | A | -1.7923 | |
| 476 | L | A | -1.0036 | |
| 477 | P | A | -0.5442 | |
| 478 | A | A | -0.4111 | |
| 479 | P | A | -0.3212 | |
| 480 | A | A | 0.0417 | |
| 2 | I | B | 1.2253 | |
| 3 | P | B | -0.0000 | |
| 4 | A | B | -0.7582 | |
| 5 | E | B | -1.9361 | |
| 6 | E | B | 0.0000 | |
| 7 | E | B | -1.1997 | |
| 8 | N | B | -1.8707 | |
| 9 | P | B | -1.3121 | |
| 10 | A | B | -1.2615 | |
| 11 | F | B | -1.2762 | |
| 12 | W | B | 0.0000 | |
| 13 | N | B | -1.6655 | |
| 14 | R | B | -2.4808 | |
| 15 | Q | B | -2.1452 | |
| 16 | A | B | 0.0000 | |
| 17 | A | B | -1.6810 | |
| 18 | Q | B | -2.1870 | |
| 19 | A | B | -1.2964 | |
| 20 | L | B | 0.0000 | |
| 21 | D | B | -2.0298 | |
| 22 | V | B | -0.7392 | |
| 23 | A | B | 0.0000 | |
| 24 | K | B | -2.3547 | |
| 25 | K | B | -2.3611 | |
| 26 | L | B | -1.3545 | |
| 27 | Q | B | -1.8372 | |
| 28 | P | B | -1.1057 | |
| 29 | I | B | -0.2864 | |
| 30 | Q | B | -1.3270 | |
| 31 | T | B | -0.5413 | |
| 32 | A | B | 0.0000 | |
| 33 | A | B | 0.0000 | |
| 34 | K | B | -1.0861 | |
| 35 | N | B | -0.9197 | |
| 36 | V | B | 0.0000 | |
| 37 | I | B | 0.0000 | |
| 38 | L | B | 0.0000 | |
| 39 | F | B | 0.0000 | |
| 40 | L | B | 0.0000 | |
| 41 | G | B | 0.0000 | |
| 42 | D | B | 0.0000 | |
| 43 | G | B | 0.0000 | |
| 44 | M | B | 0.0000 | |
| 45 | G | B | 0.0000 | |
| 46 | V | B | 0.0000 | |
| 47 | P | B | 0.0000 | |
| 48 | T | B | 0.0000 | |
| 49 | V | B | 0.0000 | |
| 50 | T | B | 0.0000 | |
| 51 | A | B | 0.0000 | |
| 52 | T | B | 0.0000 | |
| 53 | R | B | 0.0000 | |
| 54 | I | B | 0.0000 | |
| 55 | L | B | 0.0000 | |
| 56 | K | B | -0.4419 | |
| 57 | G | B | 0.0000 | |
| 58 | Q | B | -0.8114 | |
| 59 | M | B | -0.1069 | |
| 60 | N | B | -1.4727 | |
| 61 | G | B | -1.4778 | |
| 62 | K | B | -1.7368 | |
| 63 | L | B | -0.2956 | |
| 64 | G | B | 0.0000 | |
| 65 | P | B | 0.0000 | |
| 66 | E | B | -0.6084 | |
| 67 | T | B | -0.7576 | |
| 68 | P | B | -0.5998 | |
| 69 | L | B | 0.0000 | |
| 70 | A | B | -0.6345 | |
| 71 | M | B | 0.0000 | |
| 72 | D | B | 0.0000 | |
| 73 | Q | B | -1.2276 | |
| 74 | F | B | 0.0000 | |
| 75 | P | B | -0.1505 | |
| 76 | Y | B | -0.0778 | |
| 77 | V | B | 0.0000 | |
| 78 | A | B | 0.0000 | |
| 79 | L | B | 0.0000 | |
| 80 | S | B | 0.0000 | |
| 81 | K | B | 0.0000 | |
| 82 | T | B | 0.0000 | |
| 83 | Y | B | 0.0000 | |
| 84 | N | B | 0.0000 | |
| 85 | V | B | 0.0000 | |
| 86 | D | B | 0.3155 | |
| 87 | R | B | 0.2229 | |
| 88 | Q | B | 0.0000 | |
| 89 | V | B | 0.0000 | |
| 90 | P | B | 0.0000 | |
| 91 | D | B | 0.0000 | |
| 92 | S | B | 0.0000 | |
| 93 | A | B | 0.0000 | |
| 94 | G | B | 0.0000 | |
| 95 | T | B | 0.0000 | |
| 96 | A | B | 0.0000 | |
| 97 | T | B | 0.0000 | |
| 98 | A | B | 0.0000 | |
| 99 | Y | B | 0.0000 | |
| 100 | L | B | 0.0000 | |
| 101 | C | B | 0.0000 | |
| 102 | G | B | 0.0000 | |
| 103 | V | B | 0.0000 | |
| 104 | K | B | 0.0000 | |
| 105 | G | B | 0.0000 | |
| 106 | N | B | 0.0000 | |
| 107 | Y | B | -0.2253 | |
| 108 | R | B | -0.8751 | |
| 109 | T | B | 0.0000 | |
| 110 | I | B | 0.0000 | |
| 111 | G | B | 0.0000 | |
| 112 | V | B | 0.0000 | |
| 113 | S | B | 0.0000 | |
| 114 | A | B | 0.0000 | |
| 115 | A | B | -0.9882 | |
| 116 | A | B | 0.0000 | |
| 117 | R | B | -1.2867 | |
| 118 | Y | B | -0.8745 | |
| 119 | N | B | -1.7244 | |
| 120 | Q | B | -2.0614 | |
| 121 | C | B | 0.0000 | |
| 122 | N | B | -2.5775 | |
| 123 | T | B | -1.7644 | |
| 124 | T | B | 0.0000 | |
| 125 | R | B | -2.6493 | |
| 126 | G | B | -1.7385 | |
| 127 | N | B | -1.8291 | |
| 128 | E | B | -1.7183 | |
| 129 | V | B | 0.0000 | |
| 130 | T | B | -0.3966 | |
| 131 | S | B | 0.0000 | |
| 132 | V | B | 0.0000 | |
| 133 | I | B | 0.0000 | |
| 134 | N | B | 0.0000 | |
| 135 | R | B | -1.0724 | |
| 136 | A | B | 0.0000 | |
| 137 | K | B | -1.3622 | |
| 138 | K | B | -2.0660 | |
| 139 | A | B | -1.3673 | |
| 140 | G | B | -1.3882 | |
| 141 | K | B | 0.0000 | |
| 142 | A | B | 0.0000 | |
| 143 | V | B | 0.0000 | |
| 144 | G | B | 0.0000 | |
| 145 | V | B | 0.0000 | |
| 146 | V | B | 0.0000 | |
| 147 | T | B | 0.0000 | |
| 148 | T | B | 0.0000 | |
| 149 | T | B | 0.0000 | |
| 150 | R | B | -0.3342 | |
| 151 | V | B | 0.0000 | |
| 152 | Q | B | 0.0000 | |
| 153 | H | B | 0.0000 | |
| 154 | A | B | 0.0000 | |
| 155 | S | B | 0.0000 | |
| 156 | P | B | 0.0000 | |
| 157 | A | B | 0.0000 | |
| 158 | G | B | 0.0000 | |
| 159 | A | B | 0.0000 | |
| 160 | Y | B | 0.0000 | |
| 161 | A | B | 0.0000 | |
| 162 | H | B | -0.8671 | |
| 163 | T | B | 0.0000 | |
| 164 | V | B | 0.0000 | |
| 165 | N | B | 0.0000 | |
| 166 | R | B | -0.8331 | |
| 167 | N | B | -1.2490 | |
| 168 | W | B | 0.0000 | |
| 169 | Y | B | -0.4760 | |
| 170 | S | B | 0.0000 | |
| 171 | D | B | 0.0000 | |
| 172 | A | B | -1.2975 | |
| 173 | D | B | -1.3934 | |
| 174 | L | B | 0.0000 | |
| 175 | P | B | -1.5330 | |
| 176 | A | B | -1.8910 | |
| 177 | D | B | -3.1684 | |
| 178 | A | B | 0.0000 | |
| 179 | Q | B | -2.8254 | |
| 180 | K | B | -3.2961 | |
| 181 | N | B | -2.9183 | |
| 182 | G | B | -1.9979 | |
| 183 | C | B | -1.9578 | |
| 184 | Q | B | -1.1589 | |
| 185 | D | B | 0.0000 | |
| 186 | I | B | 0.0000 | |
| 187 | A | B | 0.0000 | |
| 188 | A | B | -0.0606 | |
| 189 | Q | B | 0.0000 | |
| 190 | L | B | 0.0000 | |
| 191 | V | B | 0.0000 | |
| 192 | Y | B | 0.7670 | |
| 193 | N | B | 0.1059 | |
| 194 | M | B | -0.2461 | |
| 195 | D | B | -0.7850 | |
| 196 | I | B | 0.0000 | |
| 197 | D | B | -0.4044 | |
| 198 | V | B | 0.0000 | |
| 199 | I | B | 0.0000 | |
| 200 | L | B | 0.0000 | |
| 201 | G | B | 0.0000 | |
| 202 | G | B | 0.0000 | |
| 203 | G | B | 0.0000 | |
| 204 | R | B | 0.0000 | |
| 205 | M | B | -0.0680 | |
| 206 | Y | B | 0.0000 | |
| 207 | M | B | 0.0000 | |
| 208 | F | B | -1.4109 | |
| 209 | P | B | -2.4298 | |
| 210 | E | B | -2.8969 | |
| 211 | G | B | -1.7473 | |
| 212 | T | B | -0.9688 | |
| 213 | P | B | -1.2393 | |
| 214 | D | B | 0.0000 | |
| 215 | P | B | -0.5024 | |
| 216 | E | B | -0.7733 | |
| 217 | Y | B | -0.8671 | |
| 218 | P | B | -1.4643 | |
| 219 | D | B | -2.3933 | |
| 220 | D | B | -1.9391 | |
| 221 | A | B | -1.3156 | |
| 222 | S | B | -0.8049 | |
| 223 | V | B | -0.4640 | |
| 224 | N | B | -1.0660 | |
| 225 | G | B | 0.0000 | |
| 226 | V | B | -1.2787 | |
| 227 | R | B | 0.0000 | |
| 228 | K | B | -3.2517 | |
| 229 | D | B | -2.8901 | |
| 230 | K | B | -3.2873 | |
| 231 | Q | B | -2.5893 | |
| 232 | N | B | -1.8340 | |
| 233 | L | B | 0.0000 | |
| 234 | V | B | 0.0000 | |
| 235 | Q | B | -2.1366 | |
| 236 | E | B | -1.8537 | |
| 237 | W | B | 0.0000 | |
| 238 | Q | B | -1.8414 | |
| 239 | A | B | -1.6384 | |
| 240 | K | B | -1.9764 | |
| 241 | H | B | -1.7774 | |
| 242 | Q | B | -1.8004 | |
| 243 | G | B | -1.2580 | |
| 244 | A | B | -1.1533 | |
| 245 | Q | B | -1.0590 | |
| 246 | Y | B | -0.4549 | |
| 247 | V | B | 0.0000 | |
| 248 | W | B | -0.0972 | |
| 249 | N | B | -0.3412 | |
| 250 | R | B | -0.6904 | |
| 251 | M | B | 0.1635 | |
| 252 | K | B | -0.8198 | |
| 253 | L | B | 0.0000 | |
| 254 | L | B | -0.3619 | |
| 255 | Q | B | -1.6468 | |
| 256 | A | B | 0.0000 | |
| 257 | A | B | 0.0000 | |
| 258 | D | B | -2.4784 | |
| 259 | D | B | -2.0704 | |
| 260 | S | B | -1.5354 | |
| 261 | S | B | -1.0219 | |
| 262 | V | B | 0.0000 | |
| 263 | T | B | -0.9572 | |
| 264 | H | B | -0.7530 | |
| 265 | L | B | 0.0000 | |
| 266 | M | B | 0.0000 | |
| 267 | G | B | 0.0000 | |
| 268 | L | B | 0.0000 | |
| 269 | F | B | 0.0000 | |
| 270 | E | B | 0.0000 | |
| 271 | P | B | 0.0000 | |
| 272 | A | B | -0.2405 | |
| 273 | D | B | -0.5821 | |
| 274 | M | B | 0.0000 | |
| 275 | K | B | -1.2359 | |
| 276 | Y | B | 0.0000 | |
| 277 | N | B | -0.6812 | |
| 278 | V | B | -0.0178 | |
| 279 | Q | B | -1.4109 | |
| 280 | Q | B | -1.7256 | |
| 281 | D | B | -2.4046 | |
| 282 | H | B | -2.0227 | |
| 283 | T | B | -1.2245 | |
| 284 | K | B | -1.5732 | |
| 285 | D | B | 0.0000 | |
| 286 | P | B | 0.0000 | |
| 287 | T | B | 0.0000 | |
| 288 | L | B | 0.0000 | |
| 289 | A | B | -0.6433 | |
| 290 | E | B | -0.7892 | |
| 291 | M | B | 0.0000 | |
| 292 | T | B | 0.0000 | |
| 293 | E | B | -1.0610 | |
| 294 | A | B | 0.0000 | |
| 295 | A | B | 0.0000 | |
| 296 | L | B | 0.0000 | |
| 297 | Q | B | -1.3920 | |
| 298 | V | B | 0.0000 | |
| 299 | L | B | 0.0000 | |
| 300 | S | B | -1.4086 | |
| 301 | R | B | -2.2627 | |
| 302 | N | B | -1.8775 | |
| 303 | P | B | -1.8538 | |
| 304 | R | B | -2.5204 | |
| 305 | G | B | 0.0000 | |
| 306 | F | B | 0.0000 | |
| 307 | Y | B | 0.0000 | |
| 308 | L | B | 0.0000 | |
| 309 | F | B | 0.0000 | |
| 310 | V | B | 0.0000 | |
| 311 | E | B | 0.0000 | |
| 312 | G | B | 0.0000 | |
| 313 | G | B | 0.0000 | |
| 314 | R | B | -0.4631 | |
| 315 | I | B | 0.0000 | |
| 316 | D | B | 0.0000 | |
| 317 | H | B | -0.4600 | |
| 318 | G | B | 0.0000 | |
| 319 | H | B | 0.0000 | |
| 320 | H | B | -0.6628 | |
| 321 | D | B | -0.9704 | |
| 322 | G | B | 0.0000 | |
| 323 | K | B | -0.9638 | |
| 324 | A | B | 0.0000 | |
| 325 | Y | B | -0.3396 | |
| 326 | M | B | 0.0000 | |
| 327 | A | B | 0.0000 | |
| 328 | L | B | 0.0000 | |
| 329 | T | B | 0.0000 | |
| 330 | E | B | 0.0000 | |
| 331 | A | B | 0.0000 | |
| 332 | I | B | 0.0000 | |
| 333 | M | B | 0.0062 | |
| 334 | F | B | 0.0000 | |
| 335 | D | B | 0.0000 | |
| 336 | N | B | -0.6618 | |
| 337 | A | B | 0.0000 | |
| 338 | I | B | 0.0000 | |
| 339 | A | B | -1.0323 | |
| 340 | K | B | -1.5215 | |
| 341 | A | B | 0.0000 | |
| 342 | N | B | -1.4820 | |
| 343 | E | B | -2.0597 | |
| 344 | L | B | -0.6323 | |
| 345 | T | B | -0.6075 | |
| 346 | S | B | -0.5584 | |
| 347 | E | B | -0.9820 | |
| 348 | L | B | 0.7000 | |
| 349 | D | B | -0.2069 | |
| 350 | T | B | 0.0000 | |
| 351 | L | B | 0.0000 | |
| 352 | I | B | 0.0000 | |
| 353 | L | B | 0.0000 | |
| 354 | V | B | 0.0000 | |
| 355 | T | B | 0.0000 | |
| 356 | A | B | 0.0000 | |
| 357 | D | B | 0.0000 | |
| 358 | H | B | 0.0000 | |
| 359 | S | B | 0.0000 | |
| 360 | H | B | 0.0000 | |
| 361 | V | B | 0.0000 | |
| 362 | F | B | 0.0000 | |
| 363 | S | B | 0.0000 | |
| 364 | F | B | 0.0000 | |
| 365 | G | B | 0.0000 | |
| 366 | G | B | 0.0000 | |
| 367 | Y | B | 0.2965 | |
| 368 | T | B | 0.0000 | |
| 369 | L | B | 0.8220 | |
| 370 | R | B | 0.0000 | |
| 371 | G | B | 0.0501 | |
| 372 | T | B | 0.1619 | |
| 373 | S | B | -0.0639 | |
| 374 | I | B | 0.0000 | |
| 375 | F | B | 0.0000 | |
| 376 | G | B | 0.0000 | |
| 377 | L | B | -0.3564 | |
| 378 | A | B | 0.0000 | |
| 379 | P | B | -0.4713 | |
| 380 | G | B | -1.2005 | |
| 381 | K | B | -2.0352 | |
| 382 | A | B | 0.0000 | |
| 383 | L | B | 0.7418 | |
| 384 | D | B | -0.5627 | |
| 385 | S | B | -1.0403 | |
| 386 | K | B | -1.7658 | |
| 387 | S | B | 0.0000 | |
| 388 | Y | B | 0.0000 | |
| 389 | T | B | 0.0000 | |
| 390 | S | B | 0.0000 | |
| 391 | I | B | 0.0000 | |
| 392 | L | B | 0.0000 | |
| 393 | Y | B | 0.0000 | |
| 394 | G | B | 0.0000 | |
| 395 | N | B | 0.0000 | |
| 396 | G | B | 0.0000 | |
| 397 | P | B | -0.1661 | |
| 398 | G | B | 0.0000 | |
| 399 | Y | B | 0.3247 | |
| 400 | A | B | 0.0202 | |
| 401 | L | B | -0.0397 | |
| 402 | G | B | -0.8385 | |
| 403 | G | B | -0.8594 | |
| 404 | G | B | -0.8461 | |
| 405 | S | B | -0.7300 | |
| 406 | R | B | 0.0000 | |
| 407 | P | B | -1.3286 | |
| 408 | D | B | -2.5859 | |
| 409 | V | B | 0.0000 | |
| 410 | N | B | -1.8955 | |
| 411 | G | B | -1.2379 | |
| 412 | S | B | -1.3057 | |
| 413 | T | B | -1.6693 | |
| 414 | S | B | 0.0000 | |
| 415 | E | B | -1.8945 | |
| 416 | E | B | -2.3938 | |
| 417 | P | B | -1.1459 | |
| 418 | S | B | -1.1627 | |
| 419 | Y | B | -1.2726 | |
| 420 | R | B | -1.2818 | |
| 421 | Q | B | 0.0000 | |
| 422 | Q | B | 0.0000 | |
| 423 | A | B | 0.0000 | |
| 424 | A | B | 0.0000 | |
| 425 | V | B | 0.0000 | |
| 426 | P | B | 0.2138 | |
| 427 | L | B | 0.0000 | |
| 428 | A | B | 0.2260 | |
| 429 | S | B | -0.1766 | |
| 430 | E | B | 0.0000 | |
| 431 | T | B | 0.0000 | |
| 432 | H | B | 0.0000 | |
| 433 | G | B | 0.0000 | |
| 434 | G | B | 0.0000 | |
| 435 | E | B | 0.0000 | |
| 436 | D | B | 0.0000 | |
| 437 | V | B | 0.0000 | |
| 438 | A | B | 0.0000 | |
| 439 | V | B | 0.0000 | |
| 440 | F | B | 0.0000 | |
| 441 | A | B | 0.0000 | |
| 442 | R | B | -0.5233 | |
| 443 | G | B | 0.0000 | |
| 444 | P | B | 0.0000 | |
| 445 | Q | B | 0.0000 | |
| 446 | A | B | 0.0000 | |
| 447 | H | B | -0.4765 | |
| 448 | L | B | 0.0000 | |
| 449 | V | B | 0.0000 | |
| 450 | H | B | -0.0370 | |
| 451 | G | B | 0.0000 | |
| 452 | V | B | -0.1801 | |
| 453 | Q | B | -0.4179 | |
| 454 | E | B | -0.3822 | |
| 455 | E | B | 0.0000 | |
| 456 | T | B | 0.0000 | |
| 457 | F | B | 0.0000 | |
| 458 | V | B | 0.0000 | |
| 459 | A | B | 0.0000 | |
| 460 | H | B | 0.0000 | |
| 461 | I | B | 0.0000 | |
| 462 | M | B | 0.0000 | |
| 463 | A | B | 0.0000 | |
| 464 | F | B | 0.0000 | |
| 465 | A | B | 0.0000 | |
| 466 | G | B | -0.2141 | |
| 467 | C | B | -0.5791 | |
| 468 | V | B | 0.0000 | |
| 469 | E | B | -0.8089 | |
| 470 | P | B | -0.6793 | |
| 471 | Y | B | -0.8286 | |
| 472 | T | B | -1.0922 | |
| 473 | D | B | -2.0935 | |
| 474 | C | B | -1.3600 | |
| 475 | N | B | -1.7958 | |
| 476 | L | B | -1.0096 | |
| 477 | P | B | -0.5653 | |
| 478 | A | B | -0.4395 | |
| 479 | P | B | -0.3756 | |
| 480 | A | B | 0.0170 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.3417 | 2.7824 | View | CSV | PDB |
| 4.5 | -0.3788 | 2.5588 | View | CSV | PDB |
| 5.0 | -0.4222 | 2.3899 | View | CSV | PDB |
| 5.5 | -0.4652 | 2.2 | View | CSV | PDB |
| 6.0 | -0.5 | 2.0681 | View | CSV | PDB |
| 6.5 | -0.5208 | 2.0009 | View | CSV | PDB |
| 7.0 | -0.5275 | 1.9567 | View | CSV | PDB |
| 7.5 | -0.5246 | 1.9283 | View | CSV | PDB |
| 8.0 | -0.5154 | 1.9092 | View | CSV | PDB |
| 8.5 | -0.5007 | 1.8976 | View | CSV | PDB |
| 9.0 | -0.4797 | 1.892 | 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