| Chain sequence(s) |
A: ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ
B: ARPCIPKSFGYSSVVCVCNATYCDSFDFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ 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] (00:00:00)
[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 all 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 (00:10:13)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/2148bd69d91ee13/tmp/folded.pdb (00:10:13)
[INFO] Main: Simulation completed successfully. (00:19:58)
|
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 |
|---|---|---|---|---|
| 1 | A | A | -1.7537 | |
| 2 | R | A | -1.9486 | |
| 3 | P | A | -1.4825 | |
| 4 | C | A | -0.2681 | |
| 5 | I | A | 0.5176 | |
| 6 | P | A | 0.0147 | |
| 7 | K | A | -0.2257 | |
| 8 | S | A | 0.1482 | |
| 9 | F | A | 0.7980 | |
| 10 | G | A | 0.2206 | |
| 11 | Y | A | 0.5422 | |
| 12 | S | A | -0.3005 | |
| 13 | S | A | 0.0000 | |
| 14 | V | A | 0.5273 | |
| 15 | V | A | 0.0000 | |
| 16 | C | A | 0.0000 | |
| 17 | V | A | 0.0000 | |
| 18 | C | A | 0.0000 | |
| 19 | N | A | -0.8232 | |
| 20 | A | A | -0.4955 | |
| 21 | T | A | -0.0131 | |
| 22 | Y | A | 0.0263 | |
| 23 | C | A | 0.0000 | |
| 24 | D | A | -0.8181 | |
| 25 | S | A | -1.4882 | |
| 26 | F | A | -1.9858 | |
| 27 | D | A | -2.7410 | |
| 28 | P | A | -1.4389 | |
| 29 | P | A | -0.4807 | |
| 30 | T | A | 0.6416 | |
| 31 | F | A | 1.9576 | |
| 32 | P | A | 1.1705 | |
| 33 | A | A | 1.1385 | |
| 34 | L | A | 1.4885 | |
| 35 | G | A | 0.6012 | |
| 36 | T | A | 0.3191 | |
| 37 | F | A | 0.0000 | |
| 38 | S | A | 0.0000 | |
| 39 | R | A | -0.7917 | |
| 40 | Y | A | 0.0000 | |
| 41 | E | A | -1.3356 | |
| 42 | S | A | 0.0000 | |
| 43 | T | A | -1.2662 | |
| 44 | R | A | -1.7422 | |
| 45 | S | A | -1.1347 | |
| 46 | G | A | -1.5427 | |
| 47 | R | A | -2.7725 | |
| 48 | R | A | -1.6454 | |
| 49 | M | A | 0.0000 | |
| 50 | E | A | -2.2547 | |
| 51 | L | A | -0.2710 | |
| 52 | S | A | -0.0905 | |
| 53 | M | A | 0.2015 | |
| 54 | G | A | 0.0000 | |
| 55 | P | A | -0.0465 | |
| 56 | I | A | -0.1674 | |
| 57 | Q | A | -0.9759 | |
| 58 | A | A | -0.8278 | |
| 59 | N | A | -1.8788 | |
| 60 | H | A | -1.7222 | |
| 61 | T | A | -1.0467 | |
| 62 | G | A | -0.9012 | |
| 63 | T | A | -0.4742 | |
| 64 | G | A | -0.2298 | |
| 65 | L | A | -0.2017 | |
| 66 | L | A | -0.0194 | |
| 67 | L | A | 0.0000 | |
| 68 | T | A | 0.1314 | |
| 69 | L | A | 0.0000 | |
| 70 | Q | A | -1.3551 | |
| 71 | P | A | 0.0000 | |
| 72 | E | A | -2.8339 | |
| 73 | Q | A | -2.5305 | |
| 74 | K | A | -2.7064 | |
| 75 | F | A | -0.9939 | |
| 76 | Q | A | -1.0138 | |
| 77 | K | A | -2.1432 | |
| 78 | V | A | 0.0000 | |
| 79 | K | A | -0.8857 | |
| 80 | G | A | 0.0000 | |
| 81 | F | A | 0.0000 | |
| 82 | G | A | 0.0000 | |
| 83 | G | A | 0.0000 | |
| 84 | A | A | 0.0000 | |
| 85 | M | A | 0.0000 | |
| 86 | T | A | 0.0000 | |
| 87 | D | A | 0.0000 | |
| 88 | A | A | 0.0000 | |
| 89 | A | A | 0.0000 | |
| 90 | A | A | 0.0000 | |
| 91 | L | A | 1.2670 | |
| 92 | N | A | 0.0000 | |
| 93 | I | A | 0.0000 | |
| 94 | L | A | 0.9839 | |
| 95 | A | A | 0.4612 | |
| 96 | L | A | 0.0000 | |
| 97 | S | A | -0.4772 | |
| 98 | P | A | -0.3973 | |
| 99 | P | A | -0.4654 | |
| 100 | A | A | 0.0000 | |
| 101 | Q | A | 0.0000 | |
| 102 | N | A | -0.8437 | |
| 103 | L | A | -0.2713 | |
| 104 | L | A | 0.0000 | |
| 105 | L | A | 0.0000 | |
| 106 | K | A | -1.3057 | |
| 107 | S | A | 0.0000 | |
| 108 | Y | A | 0.0000 | |
| 109 | F | A | 0.0000 | |
| 110 | S | A | 0.0000 | |
| 111 | E | A | -2.8972 | |
| 112 | E | A | -2.4157 | |
| 113 | G | A | 0.0000 | |
| 114 | I | A | 0.0000 | |
| 115 | G | A | 0.0000 | |
| 116 | Y | A | 0.0000 | |
| 117 | N | A | 0.0000 | |
| 118 | I | A | 0.0000 | |
| 119 | I | A | 0.0000 | |
| 120 | R | A | 0.0000 | |
| 121 | V | A | 0.0000 | |
| 122 | P | A | 0.0000 | |
| 123 | M | A | 0.0000 | |
| 124 | A | A | 0.0000 | |
| 125 | S | A | -0.1941 | |
| 126 | C | A | 0.0000 | |
| 127 | D | A | -0.4432 | |
| 128 | F | A | 0.0000 | |
| 129 | S | A | 0.0000 | |
| 130 | I | A | 0.9078 | |
| 131 | R | A | -0.6206 | |
| 132 | T | A | -0.3281 | |
| 133 | Y | A | -0.3506 | |
| 134 | T | A | -0.3458 | |
| 135 | Y | A | 0.0000 | |
| 136 | A | A | -1.2358 | |
| 137 | D | A | -2.1989 | |
| 138 | T | A | -1.7044 | |
| 139 | P | A | -1.5183 | |
| 140 | D | A | -2.0697 | |
| 141 | D | A | -1.8180 | |
| 142 | F | A | -0.8927 | |
| 143 | Q | A | -1.7070 | |
| 144 | L | A | 0.0000 | |
| 145 | H | A | -1.7925 | |
| 146 | N | A | -1.9600 | |
| 147 | F | A | -0.9900 | |
| 148 | S | A | -0.7395 | |
| 149 | L | A | -0.4772 | |
| 150 | P | A | -1.1626 | |
| 151 | E | A | -2.4845 | |
| 152 | E | A | -1.3971 | |
| 153 | D | A | 0.0000 | |
| 154 | T | A | -1.5317 | |
| 155 | K | A | -2.2950 | |
| 156 | L | A | -0.7996 | |
| 157 | K | A | 0.0000 | |
| 158 | I | A | 0.0000 | |
| 159 | P | A | -0.7578 | |
| 160 | L | A | 0.0000 | |
| 161 | I | A | 0.0000 | |
| 162 | H | A | -1.1279 | |
| 163 | R | A | -1.0925 | |
| 164 | A | A | 0.0000 | |
| 165 | L | A | -0.5154 | |
| 166 | Q | A | -1.3205 | |
| 167 | L | A | -1.0128 | |
| 168 | A | A | -1.2725 | |
| 169 | Q | A | -2.0505 | |
| 170 | R | A | -1.2190 | |
| 171 | P | A | -0.5915 | |
| 172 | V | A | -0.1451 | |
| 173 | S | A | -0.1036 | |
| 174 | L | A | 0.0000 | |
| 175 | L | A | 0.0000 | |
| 176 | A | A | 0.0000 | |
| 177 | S | A | 0.0000 | |
| 178 | P | A | 0.0000 | |
| 179 | W | A | -0.0387 | |
| 180 | T | A | 0.0673 | |
| 181 | S | A | 0.0000 | |
| 182 | P | A | 0.0000 | |
| 183 | T | A | -0.4645 | |
| 184 | W | A | -1.0244 | |
| 185 | L | A | 0.0000 | |
| 186 | K | A | 0.0000 | |
| 187 | T | A | -1.3586 | |
| 188 | N | A | -1.8190 | |
| 189 | G | A | -0.8877 | |
| 190 | A | A | -0.2200 | |
| 191 | V | A | 0.8800 | |
| 192 | N | A | -0.5547 | |
| 193 | G | A | -1.1797 | |
| 194 | K | A | -1.8920 | |
| 195 | G | A | 0.0000 | |
| 196 | S | A | -1.0489 | |
| 197 | L | A | 0.0000 | |
| 198 | K | A | -1.4190 | |
| 199 | G | A | -1.5723 | |
| 200 | Q | A | -2.2452 | |
| 201 | P | A | 0.0000 | |
| 202 | G | A | -1.9812 | |
| 203 | D | A | -2.0937 | |
| 204 | I | A | -0.7694 | |
| 205 | Y | A | -0.6794 | |
| 206 | H | A | 0.0000 | |
| 207 | Q | A | -1.0803 | |
| 208 | T | A | 0.0000 | |
| 209 | W | A | 0.0000 | |
| 210 | A | A | 0.0000 | |
| 211 | R | A | -0.6242 | |
| 212 | Y | A | 0.0000 | |
| 213 | F | A | 0.0000 | |
| 214 | V | A | -0.4501 | |
| 215 | K | A | -0.8837 | |
| 216 | F | A | 0.0000 | |
| 217 | L | A | 0.0000 | |
| 218 | D | A | -1.8707 | |
| 219 | A | A | 0.0000 | |
| 220 | Y | A | 0.0000 | |
| 221 | A | A | -2.4435 | |
| 222 | E | A | -2.9043 | |
| 223 | H | A | -2.4702 | |
| 224 | K | A | -2.9234 | |
| 225 | L | A | 0.0000 | |
| 226 | Q | A | -1.9166 | |
| 227 | F | A | 0.0000 | |
| 228 | W | A | -0.5749 | |
| 229 | A | A | 0.0000 | |
| 230 | V | A | 0.0000 | |
| 231 | T | A | 0.0000 | |
| 232 | A | A | 0.0000 | |
| 233 | E | A | 0.0000 | |
| 234 | N | A | -0.3385 | |
| 235 | E | A | -0.5182 | |
| 236 | P | A | 0.0000 | |
| 237 | S | A | -0.1352 | |
| 238 | A | A | -0.1888 | |
| 239 | G | A | 0.0000 | |
| 240 | L | A | -0.1543 | |
| 241 | L | A | -0.4338 | |
| 242 | S | A | -0.9655 | |
| 243 | G | A | -0.9273 | |
| 244 | Y | A | -0.6216 | |
| 245 | P | A | -0.1675 | |
| 246 | F | A | 0.1855 | |
| 247 | Q | A | -0.1998 | |
| 248 | C | A | 0.0000 | |
| 249 | L | A | 0.0000 | |
| 250 | G | A | 0.0000 | |
| 251 | F | A | 0.0000 | |
| 252 | T | A | -0.6119 | |
| 253 | P | A | -1.0591 | |
| 254 | E | A | -1.8641 | |
| 255 | H | A | -1.3299 | |
| 256 | Q | A | 0.0000 | |
| 257 | R | A | -1.6251 | |
| 258 | D | A | -2.0318 | |
| 259 | F | A | 0.0000 | |
| 260 | I | A | 0.0000 | |
| 261 | A | A | -1.7763 | |
| 262 | R | A | -2.6559 | |
| 263 | D | A | 0.0000 | |
| 264 | L | A | 0.0000 | |
| 265 | G | A | 0.0000 | |
| 266 | P | A | -0.8829 | |
| 267 | T | A | -0.9325 | |
| 268 | L | A | 0.0000 | |
| 269 | A | A | -1.0913 | |
| 270 | N | A | -1.5381 | |
| 271 | S | A | -1.1960 | |
| 272 | T | A | -0.9696 | |
| 273 | H | A | -1.3913 | |
| 274 | H | A | -1.9671 | |
| 275 | N | A | -1.8088 | |
| 276 | V | A | -1.1975 | |
| 277 | R | A | -1.0109 | |
| 278 | L | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | M | A | 0.0000 | |
| 281 | L | A | 0.0000 | |
| 282 | D | A | 0.0000 | |
| 283 | D | A | 0.0000 | |
| 284 | Q | A | 0.0000 | |
| 285 | R | A | -0.1900 | |
| 286 | L | A | 0.2461 | |
| 287 | L | A | 0.0000 | |
| 288 | L | A | 0.0000 | |
| 289 | P | A | -0.8505 | |
| 290 | H | A | -0.8210 | |
| 291 | W | A | 0.0000 | |
| 292 | A | A | 0.0000 | |
| 293 | K | A | -0.9524 | |
| 294 | V | A | -0.7315 | |
| 295 | V | A | 0.0000 | |
| 296 | L | A | 0.0000 | |
| 297 | T | A | -0.5463 | |
| 298 | D | A | -1.4111 | |
| 299 | P | A | -1.3372 | |
| 300 | E | A | -2.0074 | |
| 301 | A | A | 0.0000 | |
| 302 | A | A | -1.5228 | |
| 303 | K | A | -2.1767 | |
| 304 | Y | A | -0.8970 | |
| 305 | V | A | 0.0000 | |
| 306 | H | A | -0.9043 | |
| 307 | G | A | 0.0000 | |
| 308 | I | A | 0.0000 | |
| 309 | A | A | 0.0000 | |
| 310 | V | A | 0.0000 | |
| 311 | H | A | 0.0000 | |
| 312 | W | A | 0.2865 | |
| 313 | Y | A | 0.3511 | |
| 314 | L | A | 0.5005 | |
| 315 | D | A | 0.2343 | |
| 316 | F | A | 1.3355 | |
| 317 | L | A | 0.0000 | |
| 318 | A | A | 0.0000 | |
| 319 | P | A | -0.5140 | |
| 320 | A | A | 0.0000 | |
| 321 | K | A | -1.8919 | |
| 322 | A | A | -1.1044 | |
| 323 | T | A | 0.0000 | |
| 324 | L | A | 0.0000 | |
| 325 | G | A | 0.0000 | |
| 326 | E | A | -1.9691 | |
| 327 | T | A | 0.0000 | |
| 328 | H | A | -1.7580 | |
| 329 | R | A | -2.1146 | |
| 330 | L | A | -0.9880 | |
| 331 | F | A | -0.9021 | |
| 332 | P | A | -1.1650 | |
| 333 | N | A | -1.6060 | |
| 334 | T | A | 0.0000 | |
| 335 | M | A | -0.5180 | |
| 336 | L | A | 0.0000 | |
| 337 | F | A | 0.0000 | |
| 338 | A | A | 0.0000 | |
| 339 | S | A | 0.0000 | |
| 340 | E | A | 0.0000 | |
| 341 | A | A | 0.0000 | |
| 342 | C | A | 0.0155 | |
| 343 | V | A | 0.0000 | |
| 344 | G | A | -0.5931 | |
| 345 | S | A | -0.6951 | |
| 346 | K | A | -0.2428 | |
| 347 | F | A | 0.6917 | |
| 348 | W | A | 0.0178 | |
| 349 | E | A | -0.9557 | |
| 350 | Q | A | -1.2793 | |
| 351 | S | A | -1.2272 | |
| 352 | V | A | 0.0000 | |
| 353 | R | A | -0.7366 | |
| 354 | L | A | 0.0000 | |
| 355 | G | A | 0.0000 | |
| 356 | S | A | 0.0000 | |
| 357 | W | A | 0.0000 | |
| 358 | D | A | -2.2555 | |
| 359 | R | A | 0.0000 | |
| 360 | G | A | 0.0000 | |
| 361 | M | A | -1.1868 | |
| 362 | Q | A | -1.3402 | |
| 363 | Y | A | 0.0000 | |
| 364 | S | A | 0.0000 | |
| 365 | H | A | -1.1435 | |
| 366 | S | A | -0.5576 | |
| 367 | I | A | 0.0000 | |
| 368 | I | A | 0.0000 | |
| 369 | T | A | -0.1553 | |
| 370 | N | A | 0.0050 | |
| 371 | L | A | 0.0000 | |
| 372 | L | A | 0.3424 | |
| 373 | Y | A | -0.0538 | |
| 374 | H | A | -0.0094 | |
| 375 | V | A | 0.0000 | |
| 376 | V | A | -0.3288 | |
| 377 | G | A | 0.0000 | |
| 378 | W | A | 0.0000 | |
| 379 | T | A | 0.0000 | |
| 380 | D | A | 0.0000 | |
| 381 | W | A | 0.0000 | |
| 382 | N | A | 0.0000 | |
| 383 | L | A | 0.0000 | |
| 384 | A | A | 0.0000 | |
| 385 | L | A | 0.0000 | |
| 386 | N | A | -1.0254 | |
| 387 | P | A | -1.1270 | |
| 388 | E | A | -2.0475 | |
| 389 | G | A | 0.0000 | |
| 390 | G | A | 0.0000 | |
| 391 | P | A | -0.3861 | |
| 392 | N | A | -0.2154 | |
| 393 | W | A | 0.3969 | |
| 394 | V | A | -0.4638 | |
| 395 | R | A | -1.9353 | |
| 396 | N | A | -1.7651 | |
| 397 | F | A | -1.0156 | |
| 398 | V | A | 0.0000 | |
| 399 | D | A | 0.0000 | |
| 400 | S | A | 0.0000 | |
| 401 | P | A | 0.0000 | |
| 402 | I | A | 0.0000 | |
| 403 | I | A | 0.0000 | |
| 404 | V | A | 0.0000 | |
| 405 | D | A | 0.0000 | |
| 406 | I | A | -0.7337 | |
| 407 | T | A | -1.1177 | |
| 408 | K | A | -2.3710 | |
| 409 | D | A | -2.3515 | |
| 410 | T | A | -1.3671 | |
| 411 | F | A | 0.0000 | |
| 412 | Y | A | 0.0000 | |
| 413 | K | A | 0.0000 | |
| 414 | Q | A | 0.0000 | |
| 415 | P | A | 0.0000 | |
| 416 | M | A | 0.0000 | |
| 417 | F | A | 0.0000 | |
| 418 | Y | A | 0.0000 | |
| 419 | H | A | 0.0000 | |
| 420 | L | A | 0.0000 | |
| 421 | G | A | 0.0000 | |
| 422 | H | A | 0.0000 | |
| 423 | F | A | 0.0000 | |
| 424 | S | A | 0.0000 | |
| 425 | K | A | -0.6513 | |
| 426 | F | A | 0.0000 | |
| 427 | I | A | 0.0000 | |
| 428 | P | A | -0.9291 | |
| 429 | E | A | -1.1376 | |
| 430 | G | A | -1.2100 | |
| 431 | S | A | 0.0000 | |
| 432 | Q | A | -1.4873 | |
| 433 | R | A | 0.0000 | |
| 434 | V | A | 0.0000 | |
| 435 | G | A | 0.0000 | |
| 436 | L | A | 0.5526 | |
| 437 | V | A | 0.9077 | |
| 438 | A | A | -0.0725 | |
| 439 | S | A | -0.7222 | |
| 440 | Q | A | -1.8763 | |
| 441 | K | A | -2.5629 | |
| 442 | N | A | -2.1386 | |
| 443 | D | A | -2.7808 | |
| 444 | L | A | -1.7323 | |
| 445 | D | A | -1.3548 | |
| 446 | A | A | -0.3079 | |
| 447 | V | A | 0.0000 | |
| 448 | A | A | 0.0000 | |
| 449 | L | A | 0.0000 | |
| 450 | M | A | -0.8634 | |
| 451 | H | A | 0.0000 | |
| 452 | P | A | -1.5571 | |
| 453 | D | A | -2.1849 | |
| 454 | G | A | -1.4418 | |
| 455 | S | A | 0.0000 | |
| 456 | A | A | 0.0000 | |
| 457 | V | A | 0.0000 | |
| 458 | V | A | 0.0000 | |
| 459 | V | A | 0.0000 | |
| 460 | V | A | 0.0000 | |
| 461 | L | A | 0.0000 | |
| 462 | N | A | 0.0000 | |
| 463 | R | A | -2.1464 | |
| 464 | S | A | -1.9103 | |
| 465 | S | A | -1.8036 | |
| 466 | K | A | -2.8839 | |
| 467 | D | A | -2.0849 | |
| 468 | V | A | -1.0138 | |
| 469 | P | A | -0.3518 | |
| 470 | L | A | 0.0000 | |
| 471 | T | A | 0.0000 | |
| 472 | I | A | 0.0000 | |
| 473 | K | A | -0.7966 | |
| 474 | D | A | 0.0000 | |
| 475 | P | A | -0.3992 | |
| 476 | A | A | -0.2141 | |
| 477 | V | A | 0.1606 | |
| 478 | G | A | -0.5729 | |
| 479 | F | A | 0.0000 | |
| 480 | L | A | 0.0000 | |
| 481 | E | A | -0.7361 | |
| 482 | T | A | 0.0562 | |
| 483 | I | A | 0.4359 | |
| 484 | S | A | 0.0000 | |
| 485 | P | A | -1.0446 | |
| 486 | G | A | -1.6291 | |
| 487 | Y | A | -1.0209 | |
| 488 | S | A | 0.0000 | |
| 489 | I | A | 0.0000 | |
| 490 | H | A | 0.0000 | |
| 491 | T | A | 0.0000 | |
| 492 | Y | A | 0.0000 | |
| 493 | L | A | 0.0000 | |
| 494 | W | A | 0.0000 | |
| 495 | H | A | -0.1110 | |
| 496 | R | A | -0.8436 | |
| 497 | Q | A | -1.3667 | |
| 1 | A | B | -1.0677 | |
| 2 | R | B | -1.7039 | |
| 3 | P | B | -0.6416 | |
| 4 | C | B | 0.0430 | |
| 5 | I | B | 0.9912 | |
| 6 | P | B | 0.1966 | |
| 7 | K | B | -0.3212 | |
| 8 | S | B | -0.0773 | |
| 9 | F | B | 0.6016 | |
| 10 | G | B | 0.0836 | |
| 11 | Y | B | 0.2600 | |
| 12 | S | B | -0.5359 | |
| 13 | S | B | -0.8584 | |
| 14 | V | B | -0.2457 | |
| 15 | V | B | 0.0000 | |
| 16 | C | B | 0.0000 | |
| 17 | V | B | 0.4255 | |
| 18 | C | B | 0.0000 | |
| 19 | N | B | -1.0213 | |
| 20 | A | B | -0.5855 | |
| 21 | T | B | -0.0521 | |
| 22 | Y | B | 0.1534 | |
| 23 | C | B | -0.0227 | |
| 24 | D | B | -0.5018 | |
| 25 | S | B | -1.2679 | |
| 26 | F | B | -1.1038 | |
| 27 | D | B | -1.1668 | |
| 31 | F | B | 0.8346 | |
| 32 | P | B | 1.0363 | |
| 33 | A | B | 0.9249 | |
| 34 | L | B | 1.4496 | |
| 35 | G | B | -0.1697 | |
| 36 | T | B | 0.1122 | |
| 37 | F | B | 0.0000 | |
| 38 | S | B | 0.0000 | |
| 39 | R | B | -0.2516 | |
| 40 | Y | B | 0.0000 | |
| 41 | E | B | -0.9436 | |
| 42 | S | B | 0.0000 | |
| 43 | T | B | 0.0000 | |
| 44 | R | B | -2.3235 | |
| 45 | S | B | -1.4551 | |
| 46 | G | B | -1.6731 | |
| 47 | R | B | -2.1659 | |
| 48 | R | B | 0.0000 | |
| 49 | M | B | -1.0221 | |
| 50 | E | B | -1.6016 | |
| 51 | L | B | -0.2405 | |
| 52 | S | B | 0.1296 | |
| 53 | M | B | 0.7365 | |
| 54 | G | B | 0.0730 | |
| 55 | P | B | -0.1188 | |
| 56 | I | B | 0.0355 | |
| 57 | Q | B | -0.9007 | |
| 58 | A | B | -0.7862 | |
| 59 | N | B | -1.5110 | |
| 60 | H | B | -1.3096 | |
| 61 | T | B | -0.8727 | |
| 62 | G | B | -0.6875 | |
| 63 | T | B | -0.3907 | |
| 64 | G | B | -0.1610 | |
| 65 | L | B | -0.0530 | |
| 66 | L | B | 0.2828 | |
| 67 | L | B | 0.0000 | |
| 68 | T | B | 0.3247 | |
| 69 | L | B | 0.0000 | |
| 70 | Q | B | -1.1655 | |
| 71 | P | B | -1.7763 | |
| 72 | E | B | -2.7868 | |
| 73 | Q | B | -2.5249 | |
| 74 | K | B | -2.4690 | |
| 75 | F | B | -0.4489 | |
| 76 | Q | B | -0.8416 | |
| 77 | K | B | -2.0503 | |
| 78 | V | B | 0.0000 | |
| 79 | K | B | -0.9135 | |
| 80 | G | B | 0.0000 | |
| 81 | F | B | 0.0000 | |
| 82 | G | B | 0.0000 | |
| 83 | G | B | 0.0000 | |
| 84 | A | B | 0.0000 | |
| 85 | M | B | 0.0000 | |
| 86 | T | B | 0.0000 | |
| 87 | D | B | 0.0000 | |
| 88 | A | B | 0.0000 | |
| 89 | A | B | 0.0000 | |
| 90 | A | B | 0.0000 | |
| 91 | L | B | 0.8266 | |
| 92 | N | B | 0.0000 | |
| 93 | I | B | 0.0000 | |
| 94 | L | B | 0.7635 | |
| 95 | A | B | 0.5568 | |
| 96 | L | B | 0.0000 | |
| 97 | S | B | -0.7168 | |
| 98 | P | B | -0.5474 | |
| 99 | P | B | -0.6596 | |
| 100 | A | B | 0.0000 | |
| 101 | Q | B | -0.6293 | |
| 102 | N | B | -0.8232 | |
| 103 | L | B | -0.4448 | |
| 104 | L | B | 0.0000 | |
| 105 | L | B | 0.0000 | |
| 106 | K | B | -1.3205 | |
| 107 | S | B | -0.8527 | |
| 108 | Y | B | 0.0000 | |
| 109 | F | B | 0.0000 | |
| 110 | S | B | 0.0000 | |
| 111 | E | B | -2.1768 | |
| 112 | E | B | -2.5749 | |
| 113 | G | B | 0.0000 | |
| 114 | I | B | 0.0000 | |
| 115 | G | B | 0.0000 | |
| 116 | Y | B | 0.0000 | |
| 117 | N | B | 0.0000 | |
| 118 | I | B | 0.0000 | |
| 119 | I | B | 0.0000 | |
| 120 | R | B | 0.0000 | |
| 121 | V | B | 0.0000 | |
| 122 | P | B | 0.0000 | |
| 123 | M | B | 0.0000 | |
| 124 | A | B | 0.0000 | |
| 125 | S | B | 0.0617 | |
| 126 | C | B | 0.0000 | |
| 127 | D | B | 0.0000 | |
| 128 | F | B | 0.0000 | |
| 129 | S | B | 0.0000 | |
| 130 | I | B | 1.0226 | |
| 131 | R | B | -0.0348 | |
| 132 | T | B | -0.0383 | |
| 133 | Y | B | 0.0000 | |
| 134 | T | B | -0.3977 | |
| 135 | Y | B | 0.0000 | |
| 136 | A | B | 0.0000 | |
| 137 | D | B | -2.3007 | |
| 138 | T | B | -1.8137 | |
| 139 | P | B | -1.6685 | |
| 140 | D | B | -2.1298 | |
| 141 | D | B | -1.9225 | |
| 142 | F | B | -0.7226 | |
| 143 | Q | B | -1.4733 | |
| 144 | L | B | 0.0000 | |
| 145 | H | B | -1.8352 | |
| 146 | N | B | -2.1226 | |
| 147 | F | B | -1.2584 | |
| 148 | S | B | -0.9225 | |
| 149 | L | B | -0.5079 | |
| 150 | P | B | -1.1140 | |
| 151 | E | B | -2.3787 | |
| 152 | E | B | 0.0000 | |
| 153 | D | B | 0.0000 | |
| 154 | T | B | -1.6123 | |
| 155 | K | B | -2.3060 | |
| 156 | L | B | 0.0000 | |
| 157 | K | B | 0.0000 | |
| 158 | I | B | 0.0000 | |
| 159 | P | B | -0.8524 | |
| 160 | L | B | 0.0000 | |
| 161 | I | B | 0.0000 | |
| 162 | H | B | -1.0569 | |
| 163 | R | B | -1.1196 | |
| 164 | A | B | 0.0000 | |
| 165 | L | B | -0.4249 | |
| 166 | Q | B | -1.2966 | |
| 167 | L | B | -1.1788 | |
| 168 | A | B | -1.3235 | |
| 169 | Q | B | -1.7735 | |
| 170 | R | B | -1.0052 | |
| 171 | P | B | -0.4628 | |
| 172 | V | B | 0.1468 | |
| 173 | S | B | 0.0307 | |
| 174 | L | B | 0.0000 | |
| 175 | L | B | 0.0000 | |
| 176 | A | B | 0.0000 | |
| 177 | S | B | 0.0000 | |
| 178 | P | B | 0.0000 | |
| 179 | W | B | 0.0000 | |
| 180 | T | B | 0.0000 | |
| 181 | S | B | 0.0000 | |
| 182 | P | B | 0.0000 | |
| 183 | T | B | -0.6083 | |
| 184 | W | B | -0.7546 | |
| 185 | L | B | 0.0000 | |
| 186 | K | B | 0.0000 | |
| 187 | T | B | -1.0487 | |
| 188 | N | B | -1.5513 | |
| 189 | G | B | -0.8707 | |
| 190 | A | B | -0.7501 | |
| 191 | V | B | -0.3040 | |
| 192 | N | B | -1.5909 | |
| 193 | G | B | -1.5163 | |
| 194 | K | B | -1.8750 | |
| 195 | G | B | -1.1999 | |
| 196 | S | B | -0.8756 | |
| 197 | L | B | 0.0000 | |
| 198 | K | B | -1.1378 | |
| 199 | G | B | -1.3805 | |
| 200 | Q | B | -1.9561 | |
| 201 | P | B | -1.6098 | |
| 202 | G | B | -1.4397 | |
| 203 | D | B | -1.1449 | |
| 204 | I | B | 0.3432 | |
| 205 | Y | B | -0.0120 | |
| 206 | H | B | 0.0000 | |
| 207 | Q | B | -0.2890 | |
| 208 | T | B | 0.0000 | |
| 209 | W | B | 0.0000 | |
| 210 | A | B | 0.0000 | |
| 211 | R | B | -0.4903 | |
| 212 | Y | B | 0.0000 | |
| 213 | F | B | 0.0000 | |
| 214 | V | B | -0.5338 | |
| 215 | K | B | -1.0093 | |
| 216 | F | B | 0.0000 | |
| 217 | L | B | 0.0000 | |
| 218 | D | B | -2.2545 | |
| 219 | A | B | -1.7532 | |
| 220 | Y | B | 0.0000 | |
| 221 | A | B | -2.5457 | |
| 222 | E | B | -3.0949 | |
| 223 | H | B | -2.5223 | |
| 224 | K | B | -3.0148 | |
| 225 | L | B | 0.0000 | |
| 226 | Q | B | -2.0393 | |
| 227 | F | B | -0.6024 | |
| 228 | W | B | -0.4329 | |
| 229 | A | B | 0.0000 | |
| 230 | V | B | 0.0000 | |
| 231 | T | B | 0.0000 | |
| 232 | A | B | 0.0000 | |
| 233 | E | B | 0.0000 | |
| 234 | N | B | 0.0000 | |
| 235 | E | B | -0.1881 | |
| 236 | P | B | 0.0000 | |
| 237 | S | B | -0.0536 | |
| 238 | A | B | -0.1364 | |
| 239 | G | B | 0.0000 | |
| 240 | L | B | -0.0301 | |
| 241 | L | B | -0.1450 | |
| 242 | S | B | -0.9441 | |
| 243 | G | B | -1.0117 | |
| 244 | Y | B | 0.0000 | |
| 245 | P | B | -0.5319 | |
| 246 | F | B | 0.0000 | |
| 247 | Q | B | -0.6959 | |
| 248 | C | B | 0.0000 | |
| 249 | L | B | 0.0000 | |
| 250 | G | B | 0.0000 | |
| 251 | F | B | 0.0000 | |
| 252 | T | B | -0.4484 | |
| 253 | P | B | -1.0070 | |
| 254 | E | B | -1.6508 | |
| 255 | H | B | -1.4067 | |
| 256 | Q | B | 0.0000 | |
| 257 | R | B | -1.5052 | |
| 258 | D | B | -2.0827 | |
| 259 | F | B | 0.0000 | |
| 260 | I | B | 0.0000 | |
| 261 | A | B | 0.0000 | |
| 262 | R | B | -1.8013 | |
| 263 | D | B | 0.0000 | |
| 264 | L | B | 0.0000 | |
| 265 | G | B | 0.0000 | |
| 266 | P | B | -0.6934 | |
| 267 | T | B | -0.7806 | |
| 268 | L | B | 0.0000 | |
| 269 | A | B | -1.2731 | |
| 270 | N | B | -1.7170 | |
| 271 | S | B | -1.1536 | |
| 272 | T | B | -1.0430 | |
| 273 | H | B | -1.5984 | |
| 274 | H | B | -2.1025 | |
| 275 | N | B | -2.1672 | |
| 276 | V | B | 0.0000 | |
| 277 | R | B | -1.1113 | |
| 278 | L | B | 0.0000 | |
| 279 | L | B | 0.0000 | |
| 280 | M | B | 0.0000 | |
| 281 | L | B | 0.0000 | |
| 282 | D | B | 0.0000 | |
| 283 | D | B | 0.0000 | |
| 284 | Q | B | -0.1552 | |
| 285 | R | B | 0.0000 | |
| 286 | L | B | 0.0000 | |
| 287 | L | B | 0.0144 | |
| 288 | L | B | 0.0000 | |
| 289 | P | B | -0.5842 | |
| 290 | H | B | -1.0467 | |
| 291 | W | B | 0.0000 | |
| 292 | A | B | 0.0000 | |
| 293 | K | B | -0.8623 | |
| 294 | V | B | -0.5093 | |
| 295 | V | B | 0.0000 | |
| 296 | L | B | -0.6160 | |
| 297 | T | B | -0.5907 | |
| 298 | D | B | -1.2385 | |
| 299 | P | B | -1.1808 | |
| 300 | E | B | -1.8622 | |
| 301 | A | B | 0.0000 | |
| 302 | A | B | -1.0885 | |
| 303 | K | B | -1.8068 | |
| 304 | Y | B | -0.6090 | |
| 305 | V | B | -0.4820 | |
| 306 | H | B | -0.8159 | |
| 307 | G | B | 0.0000 | |
| 308 | I | B | 0.0000 | |
| 309 | A | B | 0.0000 | |
| 310 | V | B | 0.0000 | |
| 311 | H | B | 0.0000 | |
| 312 | W | B | 0.0000 | |
| 313 | Y | B | 0.0000 | |
| 314 | L | B | 0.0000 | |
| 315 | D | B | -0.6489 | |
| 316 | F | B | 0.0699 | |
| 317 | L | B | 0.4484 | |
| 318 | A | B | -0.0555 | |
| 319 | P | B | -0.5503 | |
| 320 | A | B | 0.0000 | |
| 321 | K | B | -1.8839 | |
| 322 | A | B | -0.9315 | |
| 323 | T | B | 0.0000 | |
| 324 | L | B | 0.0000 | |
| 325 | G | B | -1.1383 | |
| 326 | E | B | -1.4108 | |
| 327 | T | B | 0.0000 | |
| 328 | H | B | -1.2826 | |
| 329 | R | B | -2.1105 | |
| 330 | L | B | -0.7252 | |
| 331 | F | B | -0.6661 | |
| 332 | P | B | -1.2152 | |
| 333 | N | B | -1.4987 | |
| 334 | T | B | -0.5764 | |
| 335 | M | B | -0.4400 | |
| 336 | L | B | 0.0000 | |
| 337 | F | B | 0.0000 | |
| 338 | A | B | 0.0000 | |
| 339 | S | B | 0.0000 | |
| 340 | E | B | 0.0000 | |
| 341 | A | B | 0.0000 | |
| 342 | C | B | 0.0000 | |
| 343 | V | B | 0.0000 | |
| 344 | G | B | 0.0000 | |
| 345 | S | B | 0.0000 | |
| 346 | K | B | -0.2116 | |
| 347 | F | B | 0.5252 | |
| 348 | W | B | -0.0909 | |
| 349 | E | B | -1.4011 | |
| 350 | Q | B | -0.9449 | |
| 351 | S | B | -0.7957 | |
| 352 | V | B | 0.0000 | |
| 353 | R | B | -0.8590 | |
| 354 | L | B | -0.0487 | |
| 355 | G | B | 0.0000 | |
| 356 | S | B | -0.7181 | |
| 357 | W | B | 0.0000 | |
| 358 | D | B | -1.7291 | |
| 359 | R | B | -1.0640 | |
| 360 | G | B | 0.0000 | |
| 361 | M | B | 0.0000 | |
| 362 | Q | B | -0.9218 | |
| 363 | Y | B | 0.0000 | |
| 364 | S | B | 0.0000 | |
| 365 | H | B | -0.8742 | |
| 366 | S | B | 0.0000 | |
| 367 | I | B | 0.0000 | |
| 368 | I | B | 0.0000 | |
| 369 | T | B | -0.1873 | |
| 370 | N | B | 0.0000 | |
| 371 | L | B | 0.0000 | |
| 372 | L | B | 0.5201 | |
| 373 | Y | B | 0.3067 | |
| 374 | H | B | -0.1274 | |
| 375 | V | B | 0.0000 | |
| 376 | V | B | 0.0000 | |
| 377 | G | B | 0.0000 | |
| 378 | W | B | 0.0000 | |
| 379 | T | B | 0.0000 | |
| 380 | D | B | 0.0000 | |
| 381 | W | B | 0.0000 | |
| 382 | N | B | 0.0000 | |
| 383 | L | B | 0.0000 | |
| 384 | A | B | 0.0000 | |
| 385 | L | B | 0.0000 | |
| 386 | N | B | -0.3056 | |
| 387 | P | B | -0.8935 | |
| 388 | E | B | -1.4774 | |
| 389 | G | B | 0.0000 | |
| 390 | G | B | 0.0000 | |
| 391 | P | B | -0.0347 | |
| 392 | N | B | 0.2429 | |
| 393 | W | B | 0.7694 | |
| 394 | V | B | -0.0968 | |
| 395 | R | B | -1.2002 | |
| 396 | N | B | -0.6233 | |
| 397 | F | B | -0.1876 | |
| 398 | V | B | -0.1381 | |
| 399 | D | B | 0.0000 | |
| 400 | S | B | 0.0000 | |
| 401 | P | B | 0.0000 | |
| 402 | I | B | 0.0000 | |
| 403 | I | B | 0.0000 | |
| 404 | V | B | 0.0000 | |
| 405 | D | B | -0.4635 | |
| 406 | I | B | 0.6459 | |
| 407 | T | B | -0.5654 | |
| 408 | K | B | -2.1006 | |
| 409 | D | B | -2.0338 | |
| 410 | T | B | 0.0000 | |
| 411 | F | B | 0.0000 | |
| 412 | Y | B | 0.0000 | |
| 413 | K | B | 0.0000 | |
| 414 | Q | B | 0.0000 | |
| 415 | P | B | 0.0000 | |
| 416 | M | B | 0.0000 | |
| 417 | F | B | 0.0000 | |
| 418 | Y | B | 0.0000 | |
| 419 | H | B | 0.0000 | |
| 420 | L | B | 0.0000 | |
| 421 | G | B | 0.0000 | |
| 422 | H | B | 0.0000 | |
| 423 | F | B | 0.0000 | |
| 424 | S | B | 0.0000 | |
| 425 | K | B | -0.5072 | |
| 426 | F | B | 0.0000 | |
| 427 | I | B | 0.0000 | |
| 428 | P | B | -0.7492 | |
| 429 | E | B | -1.0757 | |
| 430 | G | B | -1.1395 | |
| 431 | S | B | 0.0000 | |
| 432 | Q | B | -1.3116 | |
| 433 | R | B | 0.0000 | |
| 434 | V | B | 0.0000 | |
| 435 | G | B | 0.0000 | |
| 436 | L | B | 0.7482 | |
| 437 | V | B | 1.4183 | |
| 438 | A | B | 0.2153 | |
| 439 | S | B | -0.7155 | |
| 440 | Q | B | -1.8484 | |
| 441 | K | B | -2.5913 | |
| 442 | N | B | -1.9250 | |
| 443 | D | B | -2.5256 | |
| 444 | L | B | 0.0000 | |
| 445 | D | B | -1.6378 | |
| 446 | A | B | -0.5847 | |
| 447 | V | B | 0.0000 | |
| 448 | A | B | 0.0000 | |
| 449 | L | B | 0.0000 | |
| 450 | M | B | -0.8403 | |
| 451 | H | B | -1.2682 | |
| 452 | P | B | -1.5614 | |
| 453 | D | B | -2.1686 | |
| 454 | G | B | -1.5423 | |
| 455 | S | B | 0.0000 | |
| 456 | A | B | 0.0000 | |
| 457 | V | B | 0.0000 | |
| 458 | V | B | 0.0000 | |
| 459 | V | B | 0.0000 | |
| 460 | V | B | 0.0000 | |
| 461 | L | B | 0.0000 | |
| 462 | N | B | 0.0000 | |
| 463 | R | B | -2.2428 | |
| 464 | S | B | -2.0926 | |
| 465 | S | B | -1.8350 | |
| 466 | K | B | -3.0263 | |
| 467 | D | B | -2.5878 | |
| 468 | V | B | 0.0000 | |
| 469 | P | B | 0.0903 | |
| 470 | L | B | 0.0000 | |
| 471 | T | B | -0.0095 | |
| 472 | I | B | 0.0000 | |
| 473 | K | B | -0.6394 | |
| 474 | D | B | 0.0000 | |
| 475 | P | B | -0.5654 | |
| 476 | A | B | -0.5565 | |
| 477 | V | B | -0.3432 | |
| 478 | G | B | -0.5292 | |
| 479 | F | B | -0.6082 | |
| 480 | L | B | 0.0000 | |
| 481 | E | B | -0.3416 | |
| 482 | T | B | 0.0000 | |
| 483 | I | B | 1.4202 | |
| 484 | S | B | 0.0000 | |
| 485 | P | B | -1.0554 | |
| 486 | G | B | -1.9711 | |
| 487 | Y | B | -1.3186 | |
| 488 | S | B | 0.0000 | |
| 489 | I | B | 0.0000 | |
| 490 | H | B | 0.0000 | |
| 491 | T | B | 0.0000 | |
| 492 | Y | B | 0.0000 | |
| 493 | L | B | -0.0083 | |
| 494 | W | B | 0.0000 | |
| 495 | H | B | -1.0721 | |
| 496 | R | B | -1.5622 | |
| 497 | Q | B | -1.5986 |
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 | -0.2716 | 5.2411 | View | CSV | PDB |
| 4.5 | -0.3084 | 5.2416 | View | CSV | PDB |
| 5.0 | -0.3522 | 5.2429 | View | CSV | PDB |
| 5.5 | -0.3947 | 5.246 | View | CSV | PDB |
| 6.0 | -0.4272 | 5.2511 | View | CSV | PDB |
| 6.5 | -0.4438 | 5.2564 | View | CSV | PDB |
| 7.0 | -0.4455 | 5.2599 | View | CSV | PDB |
| 7.5 | -0.4382 | 5.2616 | View | CSV | PDB |
| 8.0 | -0.4264 | 5.2622 | View | CSV | PDB |
| 8.5 | -0.4105 | 5.2624 | View | CSV | PDB |
| 9.0 | -0.3894 | 5.2625 | 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