| 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 (00:12:56)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fb36f87e5125ef2/tmp/folded.pdb (00:12:56)
[INFO] Main: Simulation completed successfully. (00:20:38)
|
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 | -1.4239 | |
| 2 | R | A | -1.3029 | |
| 3 | P | A | -0.9294 | |
| 4 | C | A | 0.1611 | |
| 5 | I | A | 0.7661 | |
| 6 | P | A | -0.0994 | |
| 7 | K | A | -0.5389 | |
| 8 | S | A | -0.0151 | |
| 9 | F | A | 0.8377 | |
| 10 | G | A | 0.2548 | |
| 11 | Y | A | 0.7272 | |
| 12 | S | A | -0.2220 | |
| 13 | S | A | 0.0000 | |
| 14 | V | A | 0.1959 | |
| 15 | V | A | 0.0000 | |
| 16 | C | A | 0.0000 | |
| 17 | V | A | 0.0000 | |
| 18 | C | A | 0.0000 | |
| 19 | N | A | -0.5864 | |
| 20 | A | A | -0.4127 | |
| 21 | T | A | 0.0262 | |
| 22 | Y | A | 0.3918 | |
| 23 | C | A | 0.0000 | |
| 24 | D | A | 0.0000 | |
| 25 | S | A | -1.4536 | |
| 26 | F | A | 0.0000 | |
| 27 | D | A | -2.8253 | |
| 28 | P | A | -1.5700 | |
| 29 | P | A | -0.5716 | |
| 30 | T | A | 0.6413 | |
| 31 | F | A | 1.9646 | |
| 32 | P | A | 1.1078 | |
| 33 | A | A | 1.1506 | |
| 34 | L | A | 1.3599 | |
| 35 | G | A | 0.2137 | |
| 36 | T | A | 0.1250 | |
| 37 | F | A | 0.0000 | |
| 38 | S | A | 0.0000 | |
| 39 | R | A | -0.4500 | |
| 40 | Y | A | 0.0000 | |
| 41 | E | A | -1.6218 | |
| 42 | S | A | 0.0000 | |
| 43 | T | A | -1.2601 | |
| 44 | R | A | -1.5953 | |
| 45 | S | A | -1.1021 | |
| 46 | G | A | -1.5305 | |
| 47 | R | A | -2.7013 | |
| 48 | R | A | -1.8853 | |
| 49 | M | A | 0.0000 | |
| 50 | E | A | -2.4512 | |
| 51 | L | A | -0.6740 | |
| 52 | S | A | -0.0882 | |
| 53 | M | A | 0.4262 | |
| 54 | G | A | 0.0000 | |
| 55 | P | A | -0.6086 | |
| 56 | I | A | 0.0000 | |
| 57 | Q | A | -1.8747 | |
| 58 | A | A | -1.1379 | |
| 59 | N | A | -1.7261 | |
| 60 | H | A | -1.4766 | |
| 61 | T | A | -0.7473 | |
| 62 | G | A | -1.0539 | |
| 63 | T | A | -0.5090 | |
| 64 | G | A | -0.9764 | |
| 65 | L | A | 0.0000 | |
| 66 | L | A | -0.3770 | |
| 67 | L | A | 0.0000 | |
| 68 | T | A | 0.1392 | |
| 69 | L | A | 0.0000 | |
| 70 | Q | A | -1.2076 | |
| 71 | P | A | -1.6635 | |
| 72 | E | A | -2.6658 | |
| 73 | Q | A | -2.3205 | |
| 74 | K | A | -2.4746 | |
| 75 | F | A | -0.7370 | |
| 76 | Q | A | 0.0000 | |
| 77 | K | A | -1.8720 | |
| 78 | V | A | 0.0000 | |
| 79 | K | A | -1.4771 | |
| 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 | 1.1050 | |
| 92 | N | A | 0.0000 | |
| 93 | I | A | 0.0000 | |
| 94 | L | A | 0.9910 | |
| 95 | A | A | 0.5371 | |
| 96 | L | A | 0.0000 | |
| 97 | S | A | -0.3608 | |
| 98 | P | A | -0.3534 | |
| 99 | P | A | -0.3872 | |
| 100 | A | A | 0.0000 | |
| 101 | Q | A | 0.0000 | |
| 102 | N | A | -0.7007 | |
| 103 | L | A | -0.1461 | |
| 104 | L | A | 0.0000 | |
| 105 | L | A | 0.0000 | |
| 106 | K | A | -1.4670 | |
| 107 | S | A | 0.0000 | |
| 108 | Y | A | 0.0000 | |
| 109 | F | A | 0.0000 | |
| 110 | S | A | -1.9366 | |
| 111 | E | A | -2.8164 | |
| 112 | E | A | -2.6659 | |
| 113 | G | A | 0.0000 | |
| 114 | I | A | 0.0000 | |
| 115 | G | A | -1.5457 | |
| 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 | 0.0009 | |
| 126 | C | A | 0.0000 | |
| 127 | D | A | -0.3001 | |
| 128 | F | A | 0.0000 | |
| 129 | S | A | 0.0000 | |
| 130 | I | A | 0.8470 | |
| 131 | R | A | -0.4348 | |
| 132 | T | A | -0.2174 | |
| 133 | Y | A | -0.0120 | |
| 134 | T | A | -0.3433 | |
| 135 | Y | A | 0.0000 | |
| 136 | A | A | -1.2697 | |
| 137 | D | A | -2.5209 | |
| 138 | T | A | -1.8260 | |
| 139 | P | A | -1.6650 | |
| 140 | D | A | -2.2038 | |
| 141 | D | A | -2.1265 | |
| 142 | F | A | -1.2745 | |
| 143 | Q | A | -1.9122 | |
| 144 | L | A | 0.0000 | |
| 145 | H | A | -2.0644 | |
| 146 | N | A | -2.1025 | |
| 147 | F | A | -1.2678 | |
| 148 | S | A | -0.8796 | |
| 149 | L | A | -0.2106 | |
| 150 | P | A | -0.8733 | |
| 151 | E | A | -1.9352 | |
| 152 | E | A | 0.0000 | |
| 153 | D | A | 0.0000 | |
| 154 | T | A | -1.2610 | |
| 155 | K | A | -2.0459 | |
| 156 | L | A | -0.5825 | |
| 157 | K | A | 0.0000 | |
| 158 | I | A | 0.0000 | |
| 159 | P | A | -0.5894 | |
| 160 | L | A | 0.0000 | |
| 161 | I | A | 0.0000 | |
| 162 | H | A | -0.8356 | |
| 163 | R | A | -0.9703 | |
| 164 | A | A | 0.0000 | |
| 165 | L | A | -0.6792 | |
| 166 | Q | A | -1.5198 | |
| 167 | L | A | -1.1831 | |
| 168 | A | A | -1.7279 | |
| 169 | Q | A | -2.5689 | |
| 170 | R | A | -2.7996 | |
| 171 | P | A | -1.4283 | |
| 172 | V | A | -0.6189 | |
| 173 | S | A | -0.1479 | |
| 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 | -0.0679 | |
| 180 | T | A | -0.0147 | |
| 181 | S | A | 0.0000 | |
| 182 | P | A | 0.0215 | |
| 183 | T | A | -0.1524 | |
| 184 | W | A | -0.4150 | |
| 185 | L | A | 0.0000 | |
| 186 | K | A | 0.0000 | |
| 187 | T | A | -1.3291 | |
| 188 | N | A | -1.8229 | |
| 189 | G | A | -1.1200 | |
| 190 | A | A | -0.4493 | |
| 191 | V | A | 0.6626 | |
| 192 | N | A | -0.1550 | |
| 193 | G | A | 0.0000 | |
| 194 | K | A | -1.8557 | |
| 195 | G | A | 0.0000 | |
| 196 | S | A | -1.0283 | |
| 197 | L | A | 0.0000 | |
| 198 | K | A | -1.3301 | |
| 199 | G | A | -1.4433 | |
| 200 | Q | A | -1.8928 | |
| 201 | P | A | -1.7871 | |
| 202 | G | A | -1.6787 | |
| 203 | D | A | -1.3502 | |
| 204 | I | A | -0.4208 | |
| 205 | Y | A | -0.5262 | |
| 206 | H | A | 0.0000 | |
| 207 | Q | A | -1.0823 | |
| 208 | T | A | 0.0000 | |
| 209 | W | A | 0.0000 | |
| 210 | A | A | 0.0000 | |
| 211 | R | A | -0.9130 | |
| 212 | Y | A | 0.0000 | |
| 213 | F | A | 0.0000 | |
| 214 | V | A | 0.0000 | |
| 215 | K | A | -1.1883 | |
| 216 | F | A | 0.0000 | |
| 217 | L | A | 0.0000 | |
| 218 | D | A | -1.9472 | |
| 219 | A | A | -1.4935 | |
| 220 | Y | A | 0.0000 | |
| 221 | A | A | -2.3226 | |
| 222 | E | A | -2.8456 | |
| 223 | H | A | -2.2626 | |
| 224 | K | A | -2.8241 | |
| 225 | L | A | 0.0000 | |
| 226 | Q | A | -1.8502 | |
| 227 | F | A | 0.0000 | |
| 228 | W | A | -0.5382 | |
| 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 | -0.3780 | |
| 235 | E | A | -0.6630 | |
| 236 | P | A | 0.0000 | |
| 237 | S | A | -0.0904 | |
| 238 | A | A | -0.0604 | |
| 239 | G | A | 0.0000 | |
| 240 | L | A | -0.0475 | |
| 241 | L | A | -0.2591 | |
| 242 | S | A | -1.1761 | |
| 243 | G | A | -0.9059 | |
| 244 | Y | A | -0.1174 | |
| 245 | P | A | 0.4404 | |
| 246 | F | A | 1.6887 | |
| 247 | Q | A | 0.3993 | |
| 248 | C | A | 0.0000 | |
| 249 | L | A | 0.0000 | |
| 250 | G | A | 0.0000 | |
| 251 | F | A | 0.0000 | |
| 252 | T | A | -0.6801 | |
| 253 | P | A | -1.2298 | |
| 254 | E | A | -2.0632 | |
| 255 | H | A | -1.5212 | |
| 256 | Q | A | 0.0000 | |
| 257 | R | A | -1.6363 | |
| 258 | D | A | -2.1644 | |
| 259 | F | A | 0.0000 | |
| 260 | I | A | 0.0000 | |
| 261 | A | A | -1.8803 | |
| 262 | R | A | -2.4857 | |
| 263 | D | A | 0.0000 | |
| 264 | L | A | 0.0000 | |
| 265 | G | A | 0.0000 | |
| 266 | P | A | -1.0402 | |
| 267 | T | A | -1.0285 | |
| 268 | L | A | 0.0000 | |
| 269 | A | A | -1.4126 | |
| 270 | N | A | -1.7567 | |
| 271 | S | A | -1.3300 | |
| 272 | T | A | -1.0435 | |
| 273 | H | A | -1.6109 | |
| 274 | H | A | -2.1917 | |
| 275 | N | A | -2.1476 | |
| 276 | V | A | -1.5136 | |
| 277 | R | A | -1.6271 | |
| 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 | 0.1199 | |
| 286 | L | A | 0.3938 | |
| 287 | L | A | 0.1991 | |
| 288 | L | A | 0.0000 | |
| 289 | P | A | -0.5147 | |
| 290 | H | A | -0.5470 | |
| 291 | W | A | 0.0000 | |
| 292 | A | A | 0.0000 | |
| 293 | K | A | -0.8343 | |
| 294 | V | A | -0.7902 | |
| 295 | V | A | 0.0000 | |
| 296 | L | A | -0.7281 | |
| 297 | T | A | -0.7101 | |
| 298 | D | A | -1.5961 | |
| 299 | P | A | -1.4776 | |
| 300 | E | A | -2.1335 | |
| 301 | A | A | 0.0000 | |
| 302 | A | A | -1.2735 | |
| 303 | K | A | -1.9515 | |
| 304 | Y | A | -0.9261 | |
| 305 | V | A | -0.7935 | |
| 306 | H | A | -0.8426 | |
| 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 | 0.2942 | |
| 313 | Y | A | 0.3803 | |
| 314 | L | A | 0.5541 | |
| 315 | D | A | 0.3197 | |
| 316 | F | A | 1.1666 | |
| 317 | L | A | 0.0000 | |
| 318 | A | A | 0.0000 | |
| 319 | P | A | -0.4530 | |
| 320 | A | A | 0.0000 | |
| 321 | K | A | -1.9206 | |
| 322 | A | A | -1.4009 | |
| 323 | T | A | 0.0000 | |
| 324 | L | A | 0.0000 | |
| 325 | G | A | -1.6478 | |
| 326 | E | A | -1.9744 | |
| 327 | T | A | 0.0000 | |
| 328 | H | A | -1.8416 | |
| 329 | R | A | -2.2922 | |
| 330 | L | A | -1.0677 | |
| 331 | F | A | -0.9099 | |
| 332 | P | A | -1.3390 | |
| 333 | N | A | -1.5127 | |
| 334 | T | A | 0.0000 | |
| 335 | M | A | -0.2538 | |
| 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 | 0.0000 | |
| 343 | V | A | 0.0000 | |
| 344 | G | A | 0.0000 | |
| 345 | S | A | -0.0433 | |
| 346 | K | A | 0.1956 | |
| 347 | F | A | 1.7208 | |
| 348 | W | A | 0.6798 | |
| 349 | E | A | -0.6307 | |
| 350 | Q | A | -1.1567 | |
| 351 | S | A | -0.7659 | |
| 352 | V | A | -0.6915 | |
| 353 | R | A | -0.5080 | |
| 354 | L | A | 0.2062 | |
| 355 | G | A | 0.0000 | |
| 356 | S | A | 0.0000 | |
| 357 | W | A | 0.0000 | |
| 358 | D | A | -1.8757 | |
| 359 | R | A | 0.0000 | |
| 360 | G | A | 0.0000 | |
| 361 | M | A | -0.8800 | |
| 362 | Q | A | -1.0442 | |
| 363 | Y | A | 0.0000 | |
| 364 | S | A | 0.0000 | |
| 365 | H | A | -0.6603 | |
| 366 | S | A | 0.0000 | |
| 367 | I | A | 0.0000 | |
| 368 | I | A | 0.0000 | |
| 369 | T | A | -0.1675 | |
| 370 | N | A | 0.0530 | |
| 371 | L | A | 0.0000 | |
| 372 | L | A | 0.4567 | |
| 373 | Y | A | -0.0460 | |
| 374 | H | A | -0.1222 | |
| 375 | V | A | 0.0000 | |
| 376 | V | A | 0.0000 | |
| 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 | -0.7832 | |
| 387 | P | A | -1.0564 | |
| 388 | E | A | -1.8657 | |
| 389 | G | A | -1.1512 | |
| 390 | G | A | 0.0000 | |
| 391 | P | A | -0.1702 | |
| 392 | N | A | 0.0000 | |
| 393 | W | A | 0.3245 | |
| 394 | V | A | 0.3542 | |
| 395 | R | A | -1.3159 | |
| 396 | N | A | -0.5590 | |
| 397 | F | A | -0.4362 | |
| 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 | -0.9708 | |
| 406 | I | A | -0.1065 | |
| 407 | T | A | -0.8567 | |
| 408 | K | A | -1.9049 | |
| 409 | D | A | -1.2577 | |
| 410 | T | A | 0.0000 | |
| 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 | -1.1827 | |
| 426 | F | A | 0.0000 | |
| 427 | I | A | 0.0000 | |
| 428 | P | A | -1.6289 | |
| 429 | E | A | -2.5248 | |
| 430 | G | A | -1.7553 | |
| 431 | S | A | 0.0000 | |
| 432 | Q | A | -1.3838 | |
| 433 | R | A | 0.0000 | |
| 434 | V | A | 0.0000 | |
| 435 | G | A | 0.0000 | |
| 436 | L | A | 0.4837 | |
| 437 | V | A | 0.8750 | |
| 438 | A | A | -0.2612 | |
| 439 | S | A | -0.9550 | |
| 440 | Q | A | -2.1281 | |
| 441 | K | A | -2.8952 | |
| 442 | N | A | -2.4986 | |
| 443 | D | A | -2.7001 | |
| 444 | L | A | -1.5141 | |
| 445 | D | A | -0.8864 | |
| 446 | A | A | -0.0688 | |
| 447 | V | A | 0.0000 | |
| 448 | A | A | 0.0000 | |
| 449 | L | A | 0.0000 | |
| 450 | M | A | -0.8314 | |
| 451 | H | A | -1.1832 | |
| 452 | P | A | -1.5666 | |
| 453 | D | A | -2.0624 | |
| 454 | G | A | -1.4252 | |
| 455 | S | A | -0.8884 | |
| 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 | -1.6729 | |
| 464 | S | A | -1.6630 | |
| 465 | S | A | -1.5723 | |
| 466 | K | A | -2.9663 | |
| 467 | D | A | -2.3287 | |
| 468 | V | A | -1.2035 | |
| 469 | P | A | -0.3021 | |
| 470 | L | A | 0.0000 | |
| 471 | T | A | 0.0000 | |
| 472 | I | A | 0.0000 | |
| 473 | K | A | -0.5799 | |
| 474 | D | A | 0.0000 | |
| 475 | P | A | -0.2857 | |
| 476 | A | A | -0.1213 | |
| 477 | V | A | 0.0480 | |
| 478 | G | A | -0.5330 | |
| 479 | F | A | -0.9776 | |
| 480 | L | A | 0.0000 | |
| 481 | E | A | -1.8600 | |
| 482 | T | A | 0.0000 | |
| 483 | I | A | 0.7074 | |
| 484 | S | A | 0.0000 | |
| 485 | P | A | -1.0035 | |
| 486 | G | A | -1.6388 | |
| 487 | Y | A | -1.0788 | |
| 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 | 0.0856 | |
| 494 | W | A | 0.0000 | |
| 495 | H | A | -0.1034 | |
| 496 | R | A | -0.7440 | |
| 497 | Q | A | -1.0799 | |
| 1 | A | B | -0.5716 | |
| 2 | R | B | -1.1998 | |
| 3 | P | B | -1.0761 | |
| 4 | C | B | -0.2245 | |
| 5 | I | B | 0.5242 | |
| 6 | P | B | -0.3583 | |
| 7 | K | B | -0.5359 | |
| 8 | S | B | -0.1068 | |
| 9 | F | B | 0.6243 | |
| 10 | G | B | 0.1388 | |
| 11 | Y | B | 0.4423 | |
| 12 | S | B | -0.0653 | |
| 13 | S | B | 0.0000 | |
| 14 | V | B | -0.3094 | |
| 15 | V | B | 0.0000 | |
| 16 | C | B | 0.0000 | |
| 17 | V | B | 0.2407 | |
| 18 | C | B | 0.0000 | |
| 19 | N | B | -0.7299 | |
| 20 | A | B | -0.3412 | |
| 21 | T | B | -0.0169 | |
| 22 | Y | B | 0.4067 | |
| 23 | C | B | 0.0000 | |
| 24 | D | B | -0.3048 | |
| 25 | S | B | -0.7724 | |
| 26 | F | B | -0.7368 | |
| 27 | D | B | -0.5152 | |
| 31 | F | B | 1.2241 | |
| 32 | P | B | 1.0888 | |
| 33 | A | B | 1.0766 | |
| 34 | L | B | 1.3229 | |
| 35 | G | B | 0.0330 | |
| 36 | T | B | 0.3898 | |
| 37 | F | B | 0.0000 | |
| 38 | S | B | 0.0000 | |
| 39 | R | B | -0.2206 | |
| 40 | Y | B | 0.0000 | |
| 41 | E | B | -1.3267 | |
| 42 | S | B | 0.0000 | |
| 43 | T | B | -1.4777 | |
| 44 | R | B | -1.8517 | |
| 45 | S | B | -1.4278 | |
| 46 | G | B | -1.5721 | |
| 47 | R | B | -2.5125 | |
| 48 | R | B | 0.0000 | |
| 49 | M | B | -1.1861 | |
| 50 | E | B | -1.7948 | |
| 51 | L | B | -0.1985 | |
| 52 | S | B | -0.0487 | |
| 53 | M | B | 0.6117 | |
| 54 | G | B | 0.0000 | |
| 55 | P | B | -0.1351 | |
| 56 | I | B | -0.0762 | |
| 57 | Q | B | -1.2871 | |
| 58 | A | B | -0.9877 | |
| 59 | N | B | -1.7020 | |
| 60 | H | B | -1.4215 | |
| 61 | T | B | -0.7984 | |
| 62 | G | B | -0.7032 | |
| 63 | T | B | -0.6366 | |
| 64 | G | B | -0.6491 | |
| 65 | L | B | 0.0000 | |
| 66 | L | B | 0.0701 | |
| 67 | L | B | 0.0000 | |
| 68 | T | B | 0.4033 | |
| 69 | L | B | 0.0000 | |
| 70 | Q | B | -1.1645 | |
| 71 | P | B | -1.8455 | |
| 72 | E | B | -2.7620 | |
| 73 | Q | B | -2.5956 | |
| 74 | K | B | -2.5281 | |
| 75 | F | B | -0.7786 | |
| 76 | Q | B | -0.9452 | |
| 77 | K | B | -2.4722 | |
| 78 | V | B | 0.0000 | |
| 79 | K | B | -1.6105 | |
| 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 | 1.0281 | |
| 92 | N | B | 0.0000 | |
| 93 | I | B | 0.0000 | |
| 94 | L | B | 0.9195 | |
| 95 | A | B | 0.5784 | |
| 96 | L | B | 0.0000 | |
| 97 | S | B | -0.4164 | |
| 98 | P | B | -0.5767 | |
| 99 | P | B | -0.6898 | |
| 100 | A | B | 0.0000 | |
| 101 | Q | B | -0.8075 | |
| 102 | N | B | -1.1983 | |
| 103 | L | B | -0.5657 | |
| 104 | L | B | 0.0000 | |
| 105 | L | B | 0.0000 | |
| 106 | K | B | -1.3153 | |
| 107 | S | B | 0.0000 | |
| 108 | Y | B | 0.0000 | |
| 109 | F | B | 0.0000 | |
| 110 | S | B | 0.0000 | |
| 111 | E | B | -2.2875 | |
| 112 | E | B | -2.4423 | |
| 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 | -0.0103 | |
| 126 | C | B | 0.0000 | |
| 127 | D | B | -0.3386 | |
| 128 | F | B | 0.0000 | |
| 129 | S | B | 0.0000 | |
| 130 | I | B | 1.0231 | |
| 131 | R | B | -0.0826 | |
| 132 | T | B | -0.1095 | |
| 133 | Y | B | -0.1793 | |
| 134 | T | B | -0.3690 | |
| 135 | Y | B | 0.0000 | |
| 136 | A | B | 0.0000 | |
| 137 | D | B | -2.2914 | |
| 138 | T | B | -1.8391 | |
| 139 | P | B | -1.6729 | |
| 140 | D | B | -2.1728 | |
| 141 | D | B | -2.0242 | |
| 142 | F | B | -1.0166 | |
| 143 | Q | B | -1.7661 | |
| 144 | L | B | 0.0000 | |
| 145 | H | B | -1.8620 | |
| 146 | N | B | -2.2287 | |
| 147 | F | B | -1.3242 | |
| 148 | S | B | -0.9673 | |
| 149 | L | B | -0.4668 | |
| 150 | P | B | -1.1282 | |
| 151 | E | B | -2.4566 | |
| 152 | E | B | -1.2434 | |
| 153 | D | B | 0.0000 | |
| 154 | T | B | -1.6078 | |
| 155 | K | B | -2.3057 | |
| 156 | L | B | -0.9103 | |
| 157 | K | B | 0.0000 | |
| 158 | I | B | 0.0000 | |
| 159 | P | B | -0.7888 | |
| 160 | L | B | 0.0000 | |
| 161 | I | B | 0.0000 | |
| 162 | H | B | -0.8822 | |
| 163 | R | B | -1.0011 | |
| 164 | A | B | 0.0000 | |
| 165 | L | B | -0.4534 | |
| 166 | Q | B | -1.2619 | |
| 167 | L | B | -0.9373 | |
| 168 | A | B | 0.0000 | |
| 169 | Q | B | -1.9744 | |
| 170 | R | B | -1.5683 | |
| 171 | P | B | -0.9582 | |
| 172 | V | B | -0.3150 | |
| 173 | S | B | -0.1770 | |
| 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 | 0.0096 | |
| 180 | T | B | -0.0142 | |
| 181 | S | B | 0.0000 | |
| 182 | P | B | 0.0000 | |
| 183 | T | B | -0.6186 | |
| 184 | W | B | -0.7908 | |
| 185 | L | B | 0.0000 | |
| 186 | K | B | 0.0000 | |
| 187 | T | B | -1.0320 | |
| 188 | N | B | -1.3915 | |
| 189 | G | B | -0.9264 | |
| 190 | A | B | -0.6894 | |
| 191 | V | B | -0.2862 | |
| 192 | N | B | -0.7348 | |
| 193 | G | B | -0.8394 | |
| 194 | K | B | -1.1771 | |
| 195 | G | B | -0.9199 | |
| 196 | S | B | -0.7907 | |
| 197 | L | B | 0.0000 | |
| 198 | K | B | -1.3161 | |
| 199 | G | B | -1.4889 | |
| 200 | Q | B | -1.9763 | |
| 201 | P | B | 0.0000 | |
| 202 | G | B | -1.5291 | |
| 203 | D | B | -1.4189 | |
| 204 | I | B | -0.0907 | |
| 205 | Y | B | -0.3207 | |
| 206 | H | B | 0.0000 | |
| 207 | Q | B | -0.7844 | |
| 208 | T | B | 0.0000 | |
| 209 | W | B | 0.0000 | |
| 210 | A | B | 0.0000 | |
| 211 | R | B | -1.1149 | |
| 212 | Y | B | 0.0000 | |
| 213 | F | B | 0.0000 | |
| 214 | V | B | -0.6764 | |
| 215 | K | B | -0.9208 | |
| 216 | F | B | 0.0000 | |
| 217 | L | B | 0.0000 | |
| 218 | D | B | -1.7062 | |
| 219 | A | B | -1.4470 | |
| 220 | Y | B | 0.0000 | |
| 221 | A | B | -2.2979 | |
| 222 | E | B | -2.8903 | |
| 223 | H | B | -2.4131 | |
| 224 | K | B | -2.8857 | |
| 225 | L | B | 0.0000 | |
| 226 | Q | B | -1.7597 | |
| 227 | F | B | -0.5452 | |
| 228 | W | B | -0.4151 | |
| 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 | -0.2376 | |
| 235 | E | B | -0.3321 | |
| 236 | P | B | 0.0000 | |
| 237 | S | B | 0.1972 | |
| 238 | A | B | 0.0134 | |
| 239 | G | B | 0.0000 | |
| 240 | L | B | 0.5823 | |
| 241 | L | B | 0.3018 | |
| 242 | S | B | -0.5242 | |
| 243 | G | B | -0.4356 | |
| 244 | Y | B | -0.0224 | |
| 245 | P | B | -0.3177 | |
| 246 | F | B | 0.1665 | |
| 247 | Q | B | -0.1911 | |
| 248 | C | B | 0.0000 | |
| 249 | L | B | 0.0000 | |
| 250 | G | B | 0.0000 | |
| 251 | F | B | 0.0000 | |
| 252 | T | B | -0.5291 | |
| 253 | P | B | -1.1163 | |
| 254 | E | B | -1.9589 | |
| 255 | H | B | -1.5272 | |
| 256 | Q | B | 0.0000 | |
| 257 | R | B | -1.6549 | |
| 258 | D | B | -2.0600 | |
| 259 | F | B | 0.0000 | |
| 260 | I | B | 0.0000 | |
| 261 | A | B | 0.0000 | |
| 262 | R | B | -1.5993 | |
| 263 | D | B | 0.0000 | |
| 264 | L | B | 0.0000 | |
| 265 | G | B | 0.0000 | |
| 266 | P | B | -0.7381 | |
| 267 | T | B | -0.9163 | |
| 268 | L | B | 0.0000 | |
| 269 | A | B | -1.2143 | |
| 270 | N | B | -1.7181 | |
| 271 | S | B | -1.3756 | |
| 272 | T | B | -0.9627 | |
| 273 | H | B | -1.4424 | |
| 274 | H | B | -2.0740 | |
| 275 | N | B | -2.0089 | |
| 276 | V | B | -1.2774 | |
| 277 | R | B | -1.2287 | |
| 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 | -0.2484 | |
| 285 | R | B | 0.0000 | |
| 286 | L | B | 0.0000 | |
| 287 | L | B | 0.0000 | |
| 288 | L | B | 0.0000 | |
| 289 | P | B | -0.3525 | |
| 290 | H | B | -0.6237 | |
| 291 | W | B | 0.0000 | |
| 292 | A | B | 0.0000 | |
| 293 | K | B | -0.5601 | |
| 294 | V | B | -0.4591 | |
| 295 | V | B | 0.0000 | |
| 296 | L | B | -0.4693 | |
| 297 | T | B | -0.3895 | |
| 298 | D | B | -1.1418 | |
| 299 | P | B | -1.1899 | |
| 300 | E | B | -1.7196 | |
| 301 | A | B | 0.0000 | |
| 302 | A | B | -1.2117 | |
| 303 | K | B | -1.9551 | |
| 304 | Y | B | -0.9661 | |
| 305 | V | B | 0.0000 | |
| 306 | H | B | -0.9425 | |
| 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 | -1.0104 | |
| 316 | F | B | 0.4003 | |
| 317 | L | B | 1.2093 | |
| 318 | A | B | 0.3438 | |
| 319 | P | B | -0.3827 | |
| 320 | A | B | 0.0000 | |
| 321 | K | B | -2.0001 | |
| 322 | A | B | -1.0567 | |
| 323 | T | B | 0.0000 | |
| 324 | L | B | 0.0000 | |
| 325 | G | B | -1.4166 | |
| 326 | E | B | -1.5440 | |
| 327 | T | B | 0.0000 | |
| 328 | H | B | -1.4213 | |
| 329 | R | B | -2.1904 | |
| 330 | L | B | -0.7023 | |
| 331 | F | B | -0.6384 | |
| 332 | P | B | -1.1946 | |
| 333 | N | B | -1.4707 | |
| 334 | T | B | -0.7856 | |
| 335 | M | B | -0.4055 | |
| 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 | -0.5635 | |
| 346 | K | B | -0.7502 | |
| 347 | F | B | 0.7613 | |
| 348 | W | B | 0.5410 | |
| 349 | E | B | -1.3610 | |
| 350 | Q | B | -0.7466 | |
| 351 | S | B | -0.9783 | |
| 352 | V | B | -0.9195 | |
| 353 | R | B | -0.8983 | |
| 354 | L | B | -0.0393 | |
| 355 | G | B | 0.0000 | |
| 356 | S | B | 0.0000 | |
| 357 | W | B | 0.0000 | |
| 358 | D | B | -1.9773 | |
| 359 | R | B | -1.3688 | |
| 360 | G | B | 0.0000 | |
| 361 | M | B | 0.0000 | |
| 362 | Q | B | -1.2004 | |
| 363 | Y | B | 0.0000 | |
| 364 | S | B | 0.0000 | |
| 365 | H | B | -0.5605 | |
| 366 | S | B | 0.0000 | |
| 367 | I | B | 0.0000 | |
| 368 | I | B | 0.0000 | |
| 369 | T | B | -0.0890 | |
| 370 | N | B | 0.0000 | |
| 371 | L | B | 0.0000 | |
| 372 | L | B | 0.4686 | |
| 373 | Y | B | 0.0430 | |
| 374 | H | B | -0.3553 | |
| 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 | -0.5699 | |
| 387 | P | B | -1.0804 | |
| 388 | E | B | -2.1947 | |
| 389 | G | B | 0.0000 | |
| 390 | G | B | 0.0000 | |
| 391 | P | B | -0.3893 | |
| 392 | N | B | 0.0000 | |
| 393 | W | B | -0.0912 | |
| 394 | V | B | -0.5027 | |
| 395 | R | B | -2.1002 | |
| 396 | N | B | -1.4870 | |
| 397 | F | B | -1.3042 | |
| 398 | V | B | 0.0000 | |
| 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 | -0.6000 | |
| 406 | I | B | 0.4247 | |
| 407 | T | B | -0.5759 | |
| 408 | K | B | -2.0092 | |
| 409 | D | B | -1.7728 | |
| 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 | -0.6216 | |
| 426 | F | B | 0.0000 | |
| 427 | I | B | 0.0000 | |
| 428 | P | B | -1.4288 | |
| 429 | E | B | -2.5723 | |
| 430 | G | B | -1.9499 | |
| 431 | S | B | 0.0000 | |
| 432 | Q | B | -1.7142 | |
| 433 | R | B | 0.0000 | |
| 434 | V | B | 0.0000 | |
| 435 | G | B | -0.6695 | |
| 436 | L | B | 0.5817 | |
| 437 | V | B | 1.4917 | |
| 438 | A | B | 0.1543 | |
| 439 | S | B | -0.7229 | |
| 440 | Q | B | -1.9669 | |
| 441 | K | B | -2.7912 | |
| 442 | N | B | -2.3150 | |
| 443 | D | B | -2.4841 | |
| 444 | L | B | -1.4508 | |
| 445 | D | B | -1.0853 | |
| 446 | A | B | -0.1675 | |
| 447 | V | B | 0.0000 | |
| 448 | A | B | 0.0000 | |
| 449 | L | B | 0.0000 | |
| 450 | M | B | 0.0000 | |
| 451 | H | B | -1.5694 | |
| 452 | P | B | -1.7685 | |
| 453 | D | B | -2.2755 | |
| 454 | G | B | -1.4696 | |
| 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 | -1.5556 | |
| 464 | S | B | -1.6390 | |
| 465 | S | B | -1.4737 | |
| 466 | K | B | -2.6778 | |
| 467 | D | B | -2.3343 | |
| 468 | V | B | -1.0526 | |
| 469 | P | B | -0.1210 | |
| 470 | L | B | 0.0000 | |
| 471 | T | B | 0.0626 | |
| 472 | I | B | 0.0000 | |
| 473 | K | B | -0.3934 | |
| 474 | D | B | 0.0000 | |
| 475 | P | B | -0.2440 | |
| 476 | A | B | -0.0443 | |
| 477 | V | B | 0.0646 | |
| 478 | G | B | -0.4051 | |
| 479 | F | B | -0.6478 | |
| 480 | L | B | 0.0000 | |
| 481 | E | B | -0.2228 | |
| 482 | T | B | 0.7091 | |
| 483 | I | B | 1.5588 | |
| 484 | S | B | 0.0000 | |
| 485 | P | B | -0.6870 | |
| 486 | G | B | -1.3998 | |
| 487 | Y | B | -0.4524 | |
| 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 | 0.0000 | |
| 494 | W | B | 0.0000 | |
| 495 | H | B | -0.6753 | |
| 496 | R | B | -1.0498 | |
| 497 | Q | B | -1.5240 |
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 | -0.2579 | 5.3766 | View | CSV | PDB |
| 4.5 | -0.2966 | 5.3773 | View | CSV | PDB |
| 5.0 | -0.3426 | 5.3792 | View | CSV | PDB |
| 5.5 | -0.3875 | 5.3829 | View | CSV | PDB |
| 6.0 | -0.4227 | 5.3876 | View | CSV | PDB |
| 6.5 | -0.4419 | 5.3914 | View | CSV | PDB |
| 7.0 | -0.4451 | 5.3934 | View | CSV | PDB |
| 7.5 | -0.4381 | 5.3943 | View | CSV | PDB |
| 8.0 | -0.4253 | 5.3945 | View | CSV | PDB |
| 8.5 | -0.4077 | 5.3946 | View | CSV | PDB |
| 9.0 | -0.3845 | 5.3947 | 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