| Chain sequence(s) |
A: MSAAQVSSSRRQSCYLCDLPRMPWAMIWDFSEPVCRGCVNYEGADRIEFVIETARQLKRAHGCFQDGRSPGPPPPVGVKTVALSAKEAAAAAAAAAAAAAAAQQQQQQQQQQQQQQQQQQQQQQQQQLNHVDGSSKPAVLAAPSGLERYGLSAAAAAAAAAAAAVEQRSRFEYPPPPVSLGSSSHTARLPNGLGGPNGFPKPTPEEGPPELNRQSPNSSSAAASVASRRGTHGGLVTGLPNPGGGGGPQLTVPPNLLPQTLLNGPASAAVLPPPPPHALGSRGPPTPAPPGAPGGPACLGGTPGVSATSSSASSSTSSSVAEVGVGAGGKRPGSVSSTDQERELKEKQRNAEALAELSESLRNRAEEWASKPKMVRDTLLTLAGCTPYEVRFKKDHSLLGRVFAFDAVSKPGMDYELKLFIEYPTGSGNVYSSASGVAKQMYQDCMKDFGRGLSSGFKYLEYEKKHGSGDWRLLGDLLPEAVRFFKEGVPGADMLPQPYLDASCPMLPTALVSLSRAPSAPPGTGALPPAAPSGRGAAASLRKRKASPEPPDSAEGALKLGEEQQRQQWMANQSEALKLTMSAGGFAAPGHAAGGPPPPPPPLGPHSNRTTPPESAPQNGPSPMAALMSVADTLGTAHSPKDGSSVHSTTASARRNSSSPVSPASVPGQRRLASRNGDLNLQVAPPPPSAHPGMDQVHPQNIPDSPMANSGPLCCTICHERLEDTHFVQCPSVPSHKFCFPCSRESIKAQGATGEVYCPSGEKCPLVGSNVPWAFMQGEIATILAGDVKVKKERDP
B: MSAAQVSSSRRQSCYLCDLPRMPWAMIWDFSEPVCRGCVNYEGADRIEFVIETARQLKRAHGCFQDGRSPGPPPPVGVKTVALSAKEAAAAAAAAAAAAAAAQQQQQQQQQQQQQQQQQQQQQQQQQLNHVDGSSKPAVLAAPSGLERYGLSAAAAAAAAAAAAVEQRSRFE 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] (00:00:05)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:05)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:05)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:05)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:36)
[INFO] FoldX: Starting FoldX energy minimization (00:00:37)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (02:07:35)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5add9a2ee34c6c/tmp/folded.pdb (02:07:35)
[INFO] Main: Simulation completed successfully. (02:39:17)
|
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 | M | A | 0.9743 | |
| 2 | S | A | 0.2885 | |
| 3 | A | A | 0.1611 | |
| 4 | A | A | -0.0534 | |
| 5 | Q | A | -0.4578 | |
| 6 | V | A | 0.3255 | |
| 7 | S | A | -0.5809 | |
| 8 | S | A | -1.1240 | |
| 9 | S | A | -1.2481 | |
| 10 | R | A | -2.2081 | |
| 11 | R | A | -2.1296 | |
| 12 | Q | A | -1.7423 | |
| 13 | S | A | -1.1547 | |
| 14 | C | A | 0.0000 | |
| 15 | Y | A | -0.3695 | |
| 16 | L | A | -0.2220 | |
| 17 | C | A | -0.3343 | |
| 18 | D | A | -1.4103 | |
| 19 | L | A | -0.4442 | |
| 20 | P | A | -1.1036 | |
| 21 | R | A | -1.2449 | |
| 22 | M | A | -1.0129 | |
| 23 | P | A | -0.7459 | |
| 24 | W | A | 0.0000 | |
| 25 | A | A | 0.0000 | |
| 26 | M | A | 0.0000 | |
| 27 | I | A | 0.0000 | |
| 28 | W | A | -0.1271 | |
| 29 | D | A | -1.2843 | |
| 30 | F | A | -0.7915 | |
| 31 | S | A | -0.8765 | |
| 32 | E | A | -0.7801 | |
| 33 | P | A | -0.2923 | |
| 34 | V | A | 0.0000 | |
| 35 | C | A | 0.0000 | |
| 36 | R | A | 0.0157 | |
| 37 | G | A | 0.0000 | |
| 38 | C | A | 0.5321 | |
| 39 | V | A | 0.0000 | |
| 40 | N | A | 0.0000 | |
| 41 | Y | A | 0.7854 | |
| 42 | E | A | 0.0639 | |
| 43 | G | A | -0.8460 | |
| 44 | A | A | -1.1017 | |
| 45 | D | A | -1.9642 | |
| 46 | R | A | -0.9425 | |
| 47 | I | A | 0.0000 | |
| 48 | E | A | -1.1216 | |
| 49 | F | A | 0.0714 | |
| 50 | V | A | -0.3638 | |
| 51 | I | A | 0.0000 | |
| 52 | E | A | -1.9072 | |
| 53 | T | A | -1.1167 | |
| 54 | A | A | -0.9965 | |
| 55 | R | A | -1.6717 | |
| 56 | Q | A | -2.4724 | |
| 57 | L | A | -1.2883 | |
| 58 | K | A | -1.7520 | |
| 59 | R | A | -2.4911 | |
| 60 | A | A | -1.2860 | |
| 61 | H | A | -1.3370 | |
| 62 | G | A | -1.4676 | |
| 63 | C | A | -0.5029 | |
| 64 | F | A | -1.0280 | |
| 65 | Q | A | -2.1300 | |
| 66 | D | A | -2.7836 | |
| 67 | G | A | -2.4806 | |
| 68 | R | A | -2.9757 | |
| 69 | S | A | -1.7552 | |
| 70 | P | A | -1.4126 | |
| 71 | G | A | -1.2062 | |
| 72 | P | A | -0.7931 | |
| 73 | P | A | -0.4363 | |
| 74 | P | A | -0.2540 | |
| 75 | P | A | 0.5125 | |
| 76 | V | A | 1.6559 | |
| 77 | G | A | 0.8510 | |
| 78 | V | A | 1.7653 | |
| 79 | K | A | -0.0053 | |
| 80 | T | A | 0.7774 | |
| 81 | V | A | 1.5878 | |
| 82 | A | A | 0.8300 | |
| 83 | L | A | 0.7289 | |
| 84 | S | A | -0.0228 | |
| 85 | A | A | -0.5083 | |
| 86 | K | A | -1.8108 | |
| 87 | E | A | -2.0495 | |
| 88 | A | A | -1.0502 | |
| 89 | A | A | -0.8452 | |
| 90 | A | A | -0.9882 | |
| 91 | A | A | -0.6094 | |
| 92 | A | A | -0.2087 | |
| 93 | A | A | 0.0037 | |
| 94 | A | A | 0.2135 | |
| 95 | A | A | 0.2180 | |
| 96 | A | A | 0.1997 | |
| 97 | A | A | 0.0837 | |
| 98 | A | A | -0.1048 | |
| 99 | A | A | -0.5739 | |
| 100 | A | A | -0.9165 | |
| 101 | A | A | -1.2924 | |
| 102 | A | A | -1.8868 | |
| 103 | Q | A | -3.1020 | |
| 104 | Q | A | -3.6305 | |
| 105 | Q | A | -4.1116 | |
| 106 | Q | A | -4.4042 | |
| 107 | Q | A | -4.6051 | |
| 108 | Q | A | -4.6899 | |
| 109 | Q | A | -4.8047 | |
| 110 | Q | A | -4.7792 | |
| 111 | Q | A | -4.6778 | |
| 112 | Q | A | -4.6869 | |
| 113 | Q | A | -4.5894 | |
| 114 | Q | A | -4.5205 | |
| 115 | Q | A | -4.4678 | |
| 116 | Q | A | -4.4707 | |
| 117 | Q | A | -4.4395 | |
| 118 | Q | A | -4.1699 | |
| 119 | Q | A | -4.2741 | |
| 120 | Q | A | -4.2845 | |
| 121 | Q | A | -4.0958 | |
| 122 | Q | A | -3.7323 | |
| 123 | Q | A | -3.6276 | |
| 124 | Q | A | -3.0773 | |
| 125 | Q | A | -2.5925 | |
| 126 | Q | A | -2.6598 | |
| 127 | Q | A | -2.1072 | |
| 128 | L | A | -0.8086 | |
| 129 | N | A | -2.2234 | |
| 130 | H | A | -1.8549 | |
| 131 | V | A | -0.5578 | |
| 132 | D | A | -2.2879 | |
| 133 | G | A | -2.0224 | |
| 134 | S | A | -1.5554 | |
| 135 | S | A | -1.6485 | |
| 136 | K | A | -1.9709 | |
| 137 | P | A | -0.4330 | |
| 138 | A | A | 0.7942 | |
| 139 | V | A | 2.2314 | |
| 140 | L | A | 2.4073 | |
| 141 | A | A | 1.2514 | |
| 142 | A | A | 0.5636 | |
| 143 | P | A | -0.0465 | |
| 144 | S | A | -0.3107 | |
| 145 | G | A | -0.6018 | |
| 146 | L | A | 0.0844 | |
| 147 | E | A | -1.9343 | |
| 148 | R | A | -1.7879 | |
| 149 | Y | A | 0.3989 | |
| 150 | G | A | 0.1473 | |
| 151 | L | A | 1.4050 | |
| 152 | S | A | 0.6442 | |
| 153 | A | A | 0.4039 | |
| 154 | A | A | 0.2953 | |
| 155 | A | A | 0.1284 | |
| 156 | A | A | 0.1791 | |
| 157 | A | A | 0.1849 | |
| 158 | A | A | 0.1880 | |
| 159 | A | A | 0.1886 | |
| 160 | A | A | 0.1866 | |
| 161 | A | A | 0.4165 | |
| 162 | A | A | 0.3315 | |
| 163 | A | A | 0.1116 | |
| 164 | A | A | 0.0014 | |
| 165 | V | A | 0.1800 | |
| 166 | E | A | -2.2924 | |
| 167 | Q | A | -2.7160 | |
| 168 | R | A | -2.9794 | |
| 169 | S | A | -2.3759 | |
| 170 | R | A | -2.2695 | |
| 171 | F | A | 0.0403 | |
| 172 | E | A | -1.0956 | |
| 173 | Y | A | 0.5370 | |
| 174 | P | A | -0.1051 | |
| 175 | P | A | -0.2649 | |
| 176 | P | A | 0.0001 | |
| 177 | P | A | 0.5200 | |
| 178 | V | A | 1.8027 | |
| 179 | S | A | 1.1448 | |
| 180 | L | A | 1.5704 | |
| 181 | G | A | 0.2748 | |
| 182 | S | A | -0.2837 | |
| 183 | S | A | -0.5683 | |
| 184 | S | A | -0.9283 | |
| 185 | H | A | -1.3712 | |
| 186 | T | A | -0.8518 | |
| 187 | A | A | -0.7657 | |
| 188 | R | A | -1.2393 | |
| 189 | L | A | 0.2383 | |
| 190 | P | A | -0.6810 | |
| 191 | N | A | -0.9004 | |
| 192 | G | A | -0.5458 | |
| 193 | L | A | 0.6827 | |
| 194 | G | A | -0.1104 | |
| 195 | G | A | -0.7840 | |
| 196 | P | A | -1.3089 | |
| 197 | N | A | -1.2556 | |
| 198 | G | A | -0.3199 | |
| 199 | F | A | 0.9330 | |
| 200 | P | A | -0.3709 | |
| 201 | K | A | -1.5604 | |
| 202 | P | A | -1.2135 | |
| 203 | T | A | -1.0761 | |
| 204 | P | A | -1.5882 | |
| 205 | E | A | -2.9502 | |
| 206 | E | A | -3.0755 | |
| 207 | G | A | -2.0322 | |
| 208 | P | A | -1.3816 | |
| 209 | P | A | -1.0307 | |
| 210 | E | A | -1.5202 | |
| 211 | L | A | -0.4418 | |
| 212 | N | A | -1.9698 | |
| 213 | R | A | -2.7692 | |
| 214 | Q | A | -2.5230 | |
| 215 | S | A | -1.6292 | |
| 216 | P | A | -1.3124 | |
| 217 | N | A | -1.5952 | |
| 218 | S | A | -1.0258 | |
| 219 | S | A | -0.6782 | |
| 220 | S | A | -0.3135 | |
| 221 | A | A | -0.0509 | |
| 222 | A | A | 0.0265 | |
| 223 | A | A | 0.3511 | |
| 224 | S | A | 0.6826 | |
| 225 | V | A | 1.6692 | |
| 226 | A | A | 0.4433 | |
| 227 | S | A | -1.0853 | |
| 228 | R | A | -3.0574 | |
| 229 | R | A | -3.1572 | |
| 230 | G | A | -2.1088 | |
| 231 | T | A | -1.2932 | |
| 232 | H | A | -1.5023 | |
| 233 | G | A | -1.0286 | |
| 234 | G | A | 0.2343 | |
| 235 | L | A | 2.1748 | |
| 236 | V | A | 2.3803 | |
| 237 | T | A | 1.2525 | |
| 238 | G | A | 0.4261 | |
| 239 | L | A | 0.8464 | |
| 240 | P | A | -0.3221 | |
| 241 | N | A | -1.3068 | |
| 242 | P | A | -1.1246 | |
| 243 | G | A | -1.2162 | |
| 244 | G | A | -1.1324 | |
| 245 | G | A | -1.1716 | |
| 246 | G | A | -1.0841 | |
| 247 | G | A | -1.0466 | |
| 248 | P | A | -0.8382 | |
| 249 | Q | A | -0.4850 | |
| 250 | L | A | 1.2563 | |
| 251 | T | A | 1.1146 | |
| 252 | V | A | 1.8421 | |
| 253 | P | A | 0.5031 | |
| 254 | P | A | -0.3443 | |
| 255 | N | A | -0.3254 | |
| 256 | L | A | 1.5205 | |
| 257 | L | A | 1.5744 | |
| 258 | P | A | 0.4482 | |
| 259 | Q | A | -0.4519 | |
| 260 | T | A | 0.4408 | |
| 261 | L | A | 1.5718 | |
| 262 | L | A | 1.4013 | |
| 263 | N | A | -0.4033 | |
| 264 | G | A | -0.6306 | |
| 265 | P | A | -0.6587 | |
| 266 | A | A | -0.4019 | |
| 267 | S | A | -0.0532 | |
| 268 | A | A | 0.3919 | |
| 269 | A | A | 1.2730 | |
| 270 | V | A | 2.5140 | |
| 271 | L | A | 2.2682 | |
| 272 | P | A | 0.7337 | |
| 273 | P | A | -0.2225 | |
| 274 | P | A | -0.6257 | |
| 275 | P | A | -0.7749 | |
| 276 | P | A | -0.9262 | |
| 277 | H | A | -0.7844 | |
| 278 | A | A | 0.1715 | |
| 279 | L | A | 1.0776 | |
| 280 | G | A | -0.1937 | |
| 281 | S | A | -1.1363 | |
| 282 | R | A | -2.3638 | |
| 283 | G | A | -1.6444 | |
| 284 | P | A | -1.0797 | |
| 285 | P | A | -0.7548 | |
| 286 | T | A | -0.3685 | |
| 287 | P | A | -0.3776 | |
| 288 | A | A | -0.2626 | |
| 289 | P | A | -0.5074 | |
| 290 | P | A | -0.5857 | |
| 291 | G | A | -0.6727 | |
| 292 | A | A | -0.4516 | |
| 293 | P | A | -0.6906 | |
| 294 | G | A | -0.8767 | |
| 295 | G | A | -0.8593 | |
| 296 | P | A | -0.3876 | |
| 297 | A | A | 0.4928 | |
| 298 | C | A | 1.3479 | |
| 299 | L | A | 1.5475 | |
| 300 | G | A | 0.3042 | |
| 301 | G | A | -0.5111 | |
| 302 | T | A | -0.2561 | |
| 303 | P | A | -0.2346 | |
| 304 | G | A | 0.1506 | |
| 305 | V | A | 1.3804 | |
| 306 | S | A | 0.5184 | |
| 307 | A | A | 0.1919 | |
| 308 | T | A | -0.2471 | |
| 309 | S | A | -0.3951 | |
| 310 | S | A | -0.4523 | |
| 311 | S | A | -0.4162 | |
| 312 | A | A | -0.2816 | |
| 313 | S | A | -0.4337 | |
| 314 | S | A | -0.4742 | |
| 315 | S | A | -0.4827 | |
| 316 | T | A | -0.4429 | |
| 317 | S | A | -0.2445 | |
| 318 | S | A | 0.0639 | |
| 319 | S | A | 0.2369 | |
| 320 | V | A | 1.3048 | |
| 321 | A | A | 0.3938 | |
| 322 | E | A | -0.3248 | |
| 323 | V | A | 1.3634 | |
| 324 | G | A | 0.5272 | |
| 325 | V | A | 1.5264 | |
| 326 | G | A | 0.3148 | |
| 327 | A | A | -0.3110 | |
| 328 | G | A | -1.3492 | |
| 329 | G | A | -2.1749 | |
| 330 | K | A | -3.1188 | |
| 331 | R | A | -3.1870 | |
| 332 | P | A | -1.7105 | |
| 333 | G | A | -1.0529 | |
| 334 | S | A | -0.1885 | |
| 335 | V | A | 0.8186 | |
| 336 | S | A | -0.3166 | |
| 337 | S | A | -1.1794 | |
| 338 | T | A | -1.4748 | |
| 339 | D | A | -2.0884 | |
| 340 | Q | A | -2.3647 | |
| 341 | E | A | -3.3892 | |
| 342 | R | A | -3.5962 | |
| 343 | E | A | -3.6410 | |
| 344 | L | A | -2.3592 | |
| 345 | K | A | -3.6931 | |
| 346 | E | A | -3.4250 | |
| 347 | K | A | -3.6325 | |
| 348 | Q | A | -3.2715 | |
| 349 | R | A | -2.6506 | |
| 350 | N | A | -2.1154 | |
| 351 | A | A | -2.1132 | |
| 352 | E | A | -2.5721 | |
| 353 | A | A | 0.0000 | |
| 354 | L | A | -0.8918 | |
| 355 | A | A | -1.3168 | |
| 356 | E | A | -1.9982 | |
| 357 | L | A | 0.0000 | |
| 358 | S | A | 0.0000 | |
| 359 | E | A | -2.8376 | |
| 360 | S | A | -1.9855 | |
| 361 | L | A | -1.8488 | |
| 362 | R | A | -3.5603 | |
| 363 | N | A | -3.4739 | |
| 364 | R | A | -2.6646 | |
| 365 | A | A | -2.0432 | |
| 366 | E | A | -3.3357 | |
| 367 | E | A | -3.3345 | |
| 368 | W | A | 0.0000 | |
| 369 | A | A | -1.8916 | |
| 370 | S | A | -1.7079 | |
| 371 | K | A | -1.5605 | |
| 372 | P | A | -1.1916 | |
| 373 | K | A | -2.0819 | |
| 374 | M | A | -1.2456 | |
| 375 | V | A | 0.0000 | |
| 376 | R | A | -1.6394 | |
| 377 | D | A | -1.6211 | |
| 378 | T | A | 0.0000 | |
| 379 | L | A | 0.0000 | |
| 380 | L | A | 0.6467 | |
| 381 | T | A | 0.0353 | |
| 382 | L | A | 0.0000 | |
| 383 | A | A | 0.0939 | |
| 384 | G | A | -0.2417 | |
| 385 | C | A | 0.0000 | |
| 386 | T | A | -0.1364 | |
| 387 | P | A | 0.0000 | |
| 388 | Y | A | 0.0000 | |
| 389 | E | A | 0.0000 | |
| 390 | V | A | 0.0000 | |
| 391 | R | A | -1.0538 | |
| 392 | F | A | 0.0000 | |
| 393 | K | A | -2.5513 | |
| 394 | K | A | -2.2602 | |
| 395 | D | A | -1.8059 | |
| 396 | H | A | -1.8718 | |
| 397 | S | A | -0.9318 | |
| 398 | L | A | -0.6626 | |
| 399 | L | A | 0.0053 | |
| 400 | G | A | 0.0000 | |
| 401 | R | A | 0.0000 | |
| 402 | V | A | 0.0000 | |
| 403 | F | A | 0.0000 | |
| 404 | A | A | 0.0000 | |
| 405 | F | A | 0.0000 | |
| 406 | D | A | 0.0000 | |
| 407 | A | A | 0.0000 | |
| 408 | V | A | -0.6240 | |
| 409 | S | A | -1.3676 | |
| 410 | K | A | -2.0753 | |
| 411 | P | A | -1.2026 | |
| 412 | G | A | -1.1123 | |
| 413 | M | A | -0.8495 | |
| 414 | D | A | -1.9401 | |
| 415 | Y | A | -1.4384 | |
| 416 | E | A | -1.8042 | |
| 417 | L | A | 0.0000 | |
| 418 | K | A | -0.5926 | |
| 419 | L | A | 0.0000 | |
| 420 | F | A | 0.0000 | |
| 421 | I | A | 0.0000 | |
| 422 | E | A | 0.0000 | |
| 423 | Y | A | 0.0000 | |
| 424 | P | A | -0.2839 | |
| 425 | T | A | -0.1761 | |
| 426 | G | A | -0.2644 | |
| 427 | S | A | -0.3555 | |
| 428 | G | A | -0.1164 | |
| 429 | N | A | -0.7481 | |
| 430 | V | A | 0.0000 | |
| 431 | Y | A | 0.0000 | |
| 432 | S | A | -0.5931 | |
| 433 | S | A | -0.3036 | |
| 434 | A | A | 0.0000 | |
| 435 | S | A | -0.6075 | |
| 436 | G | A | -0.4322 | |
| 437 | V | A | 0.0000 | |
| 438 | A | A | 0.0000 | |
| 439 | K | A | -0.8066 | |
| 440 | Q | A | -0.6311 | |
| 441 | M | A | 0.0000 | |
| 442 | Y | A | 0.0000 | |
| 443 | Q | A | -1.1629 | |
| 444 | D | A | -1.2241 | |
| 445 | C | A | -1.1019 | |
| 446 | M | A | -1.1630 | |
| 447 | K | A | -2.2403 | |
| 448 | D | A | -2.1169 | |
| 449 | F | A | -0.6717 | |
| 450 | G | A | -0.6031 | |
| 451 | R | A | -0.5929 | |
| 452 | G | A | 0.0000 | |
| 453 | L | A | 0.0000 | |
| 454 | S | A | -0.6543 | |
| 455 | S | A | -0.6931 | |
| 456 | G | A | 0.0000 | |
| 457 | F | A | -1.0991 | |
| 458 | K | A | -1.8237 | |
| 459 | Y | A | -1.3987 | |
| 460 | L | A | 0.0000 | |
| 461 | E | A | -1.3751 | |
| 462 | Y | A | 0.0000 | |
| 463 | E | A | 0.0000 | |
| 464 | K | A | -1.8561 | |
| 465 | K | A | -2.4047 | |
| 466 | H | A | -2.0817 | |
| 467 | G | A | -1.5823 | |
| 468 | S | A | -1.5410 | |
| 469 | G | A | -1.4149 | |
| 470 | D | A | -1.4603 | |
| 471 | W | A | -1.0402 | |
| 472 | R | A | -1.0409 | |
| 473 | L | A | -1.0600 | |
| 474 | L | A | 0.0000 | |
| 475 | G | A | -1.5821 | |
| 476 | D | A | -2.1878 | |
| 477 | L | A | 0.0000 | |
| 478 | L | A | 0.0000 | |
| 479 | P | A | -1.5554 | |
| 480 | E | A | -2.1525 | |
| 481 | A | A | -1.8362 | |
| 482 | V | A | 0.0000 | |
| 483 | R | A | -1.2938 | |
| 484 | F | A | -1.1778 | |
| 485 | F | A | 0.0000 | |
| 486 | K | A | -2.5943 | |
| 487 | E | A | -2.7212 | |
| 488 | G | A | -1.6192 | |
| 489 | V | A | -0.7222 | |
| 490 | P | A | -0.9595 | |
| 491 | G | A | -0.9139 | |
| 492 | A | A | -0.9506 | |
| 493 | D | A | -1.8792 | |
| 494 | M | A | -1.1194 | |
| 495 | L | A | -0.7434 | |
| 496 | P | A | 0.0000 | |
| 497 | Q | A | -1.8234 | |
| 498 | P | A | -0.6872 | |
| 499 | Y | A | 0.0056 | |
| 500 | L | A | 1.1140 | |
| 501 | D | A | 0.1603 | |
| 502 | A | A | 0.1603 | |
| 503 | S | A | -0.1014 | |
| 504 | C | A | 0.1537 | |
| 505 | P | A | 0.2917 | |
| 506 | M | A | 0.6713 | |
| 507 | L | A | 0.6173 | |
| 508 | P | A | 0.0000 | |
| 509 | T | A | 0.6029 | |
| 510 | A | A | 0.7427 | |
| 511 | L | A | 1.1163 | |
| 512 | V | A | 0.0000 | |
| 513 | S | A | 0.2399 | |
| 514 | L | A | 1.2878 | |
| 515 | S | A | 0.2024 | |
| 516 | R | A | -0.6446 | |
| 517 | A | A | -0.0959 | |
| 518 | P | A | -0.4184 | |
| 519 | S | A | -0.5675 | |
| 520 | A | A | -0.3892 | |
| 521 | P | A | -0.5971 | |
| 522 | P | A | -0.7193 | |
| 523 | G | A | -0.8221 | |
| 524 | T | A | -0.3906 | |
| 525 | G | A | -0.2293 | |
| 526 | A | A | 0.3914 | |
| 527 | L | A | 1.2491 | |
| 528 | P | A | 0.3508 | |
| 529 | P | A | 0.0273 | |
| 530 | A | A | 0.0401 | |
| 531 | A | A | -0.2550 | |
| 532 | P | A | -0.7177 | |
| 533 | S | A | -1.0925 | |
| 534 | G | A | -1.6460 | |
| 535 | R | A | -2.3623 | |
| 536 | G | A | -1.4644 | |
| 537 | A | A | -0.7022 | |
| 538 | A | A | -0.0783 | |
| 539 | A | A | 0.1174 | |
| 540 | S | A | -0.0271 | |
| 541 | L | A | -0.0875 | |
| 542 | R | A | -2.5866 | |
| 543 | K | A | -3.5377 | |
| 544 | R | A | -3.8429 | |
| 545 | K | A | -3.2516 | |
| 546 | A | A | -1.3783 | |
| 547 | S | A | -1.3042 | |
| 548 | P | A | -1.4021 | |
| 549 | E | A | -2.1895 | |
| 550 | P | A | -1.7482 | |
| 551 | P | A | -1.7496 | |
| 552 | D | A | -2.0712 | |
| 553 | S | A | -1.5498 | |
| 554 | A | A | -1.4532 | |
| 555 | E | A | -2.0931 | |
| 556 | G | A | -1.1342 | |
| 557 | A | A | -0.0626 | |
| 558 | L | A | 0.9684 | |
| 559 | K | A | -0.2572 | |
| 560 | L | A | 0.4159 | |
| 561 | G | A | -1.3122 | |
| 562 | E | A | -3.1300 | |
| 563 | E | A | -3.7800 | |
| 564 | Q | A | -3.7463 | |
| 565 | Q | A | -3.8149 | |
| 566 | R | A | -3.4912 | |
| 567 | Q | A | -2.8149 | |
| 568 | Q | A | -1.5720 | |
| 569 | W | A | 0.6116 | |
| 570 | M | A | 0.8276 | |
| 571 | A | A | -0.1366 | |
| 572 | N | A | -1.9341 | |
| 573 | Q | A | -2.2992 | |
| 574 | S | A | -2.0607 | |
| 575 | E | A | -2.1509 | |
| 576 | A | A | -0.5724 | |
| 577 | L | A | 0.7355 | |
| 578 | K | A | -0.2975 | |
| 579 | L | A | 1.2855 | |
| 580 | T | A | 1.0069 | |
| 581 | M | A | 1.0068 | |
| 582 | S | A | 0.4191 | |
| 583 | A | A | -0.1907 | |
| 584 | G | A | -0.2044 | |
| 585 | G | A | 0.2791 | |
| 586 | F | A | 1.6387 | |
| 587 | A | A | 0.9634 | |
| 588 | A | A | 0.1638 | |
| 589 | P | A | -0.4817 | |
| 590 | G | A | -1.0341 | |
| 591 | H | A | -1.2774 | |
| 592 | A | A | -0.7181 | |
| 593 | A | A | -0.5559 | |
| 594 | G | A | -0.8552 | |
| 595 | G | A | -0.9252 | |
| 596 | P | A | -0.8150 | |
| 597 | P | A | -0.6978 | |
| 598 | P | A | -0.7082 | |
| 599 | P | A | -0.6933 | |
| 600 | P | A | -0.4966 | |
| 601 | P | A | -0.2398 | |
| 602 | P | A | 0.1430 | |
| 603 | L | A | 0.8965 | |
| 604 | G | A | -0.0590 | |
| 605 | P | A | -0.8528 | |
| 606 | H | A | -1.6708 | |
| 607 | S | A | -1.9232 | |
| 608 | N | A | -2.5981 | |
| 609 | R | A | -2.7158 | |
| 610 | T | A | -1.4592 | |
| 611 | T | A | -1.0330 | |
| 612 | P | A | -1.0547 | |
| 613 | P | A | -1.3852 | |
| 614 | E | A | -2.1301 | |
| 615 | S | A | -1.2192 | |
| 616 | A | A | -1.0604 | |
| 617 | P | A | -1.4206 | |
| 618 | Q | A | -2.0734 | |
| 619 | N | A | -2.2607 | |
| 620 | G | A | -1.7021 | |
| 621 | P | A | -0.9379 | |
| 622 | S | A | -0.4881 | |
| 623 | P | A | 0.0525 | |
| 624 | M | A | 1.0877 | |
| 625 | A | A | 1.1302 | |
| 626 | A | A | 1.2671 | |
| 627 | L | A | 2.4005 | |
| 628 | M | A | 2.2416 | |
| 629 | S | A | 1.3621 | |
| 630 | V | A | 1.7304 | |
| 631 | A | A | 0.1770 | |
| 632 | D | A | -1.0990 | |
| 633 | T | A | -0.2839 | |
| 634 | L | A | 0.8664 | |
| 635 | G | A | 0.0677 | |
| 636 | T | A | -0.1083 | |
| 637 | A | A | -0.6129 | |
| 638 | H | A | -1.1467 | |
| 639 | S | A | -1.2136 | |
| 640 | P | A | -1.8036 | |
| 641 | K | A | -2.9392 | |
| 642 | D | A | -3.0410 | |
| 643 | G | A | -1.8395 | |
| 644 | S | A | -0.5295 | |
| 645 | S | A | 0.2639 | |
| 646 | V | A | 1.0947 | |
| 647 | H | A | -0.3131 | |
| 648 | S | A | -0.4387 | |
| 649 | T | A | -0.4470 | |
| 650 | T | A | -0.1734 | |
| 651 | A | A | -0.2917 | |
| 652 | S | A | -0.8959 | |
| 653 | A | A | -1.5359 | |
| 654 | R | A | -3.1030 | |
| 655 | R | A | -3.4605 | |
| 656 | N | A | -2.8275 | |
| 657 | S | A | -1.7246 | |
| 658 | S | A | -0.7787 | |
| 659 | S | A | -0.2659 | |
| 660 | P | A | 0.3922 | |
| 661 | V | A | 1.4100 | |
| 662 | S | A | 0.4290 | |
| 663 | P | A | 0.2762 | |
| 664 | A | A | 0.4067 | |
| 665 | S | A | 0.4807 | |
| 666 | V | A | 1.2926 | |
| 667 | P | A | -0.1392 | |
| 668 | G | A | -1.4125 | |
| 669 | Q | A | -2.5042 | |
| 670 | R | A | -3.1014 | |
| 671 | R | A | -2.2435 | |
| 672 | L | A | -0.0364 | |
| 673 | A | A | -0.3281 | |
| 674 | S | A | -1.1953 | |
| 675 | R | A | -2.6672 | |
| 676 | N | A | -2.7109 | |
| 677 | G | A | -2.2354 | |
| 678 | D | A | -1.6840 | |
| 679 | L | A | 0.0526 | |
| 680 | N | A | -0.3859 | |
| 681 | L | A | 1.0382 | |
| 682 | Q | A | 0.2517 | |
| 683 | V | A | 1.4061 | |
| 684 | A | A | 0.5739 | |
| 685 | P | A | -0.2106 | |
| 686 | P | A | -0.3506 | |
| 687 | P | A | -0.6149 | |
| 688 | P | A | -0.6533 | |
| 689 | S | A | -0.6396 | |
| 690 | A | A | -0.7379 | |
| 691 | H | A | -1.1389 | |
| 692 | P | A | -0.9839 | |
| 693 | G | A | -0.9912 | |
| 694 | M | A | -0.2845 | |
| 695 | D | A | -1.6813 | |
| 696 | Q | A | -1.3047 | |
| 697 | V | A | 0.1188 | |
| 698 | H | A | -1.3373 | |
| 699 | P | A | -1.0723 | |
| 700 | Q | A | -1.4654 | |
| 701 | N | A | -1.4229 | |
| 702 | I | A | 0.4261 | |
| 703 | P | A | -0.8089 | |
| 704 | D | A | -1.6014 | |
| 705 | S | A | -0.7031 | |
| 706 | P | A | -0.6234 | |
| 707 | M | A | 0.2001 | |
| 708 | A | A | -0.2519 | |
| 709 | N | A | -1.1250 | |
| 710 | S | A | -0.7562 | |
| 711 | G | A | -0.9179 | |
| 712 | P | A | -1.3036 | |
| 713 | L | A | -1.0952 | |
| 714 | C | A | -1.2202 | |
| 715 | C | A | 0.0000 | |
| 716 | T | A | 0.0057 | |
| 717 | I | A | 1.0466 | |
| 718 | C | A | -0.2894 | |
| 719 | H | A | -1.5721 | |
| 720 | E | A | -2.9023 | |
| 721 | R | A | -3.3298 | |
| 722 | L | A | 0.0000 | |
| 723 | E | A | -3.3791 | |
| 724 | D | A | -3.0081 | |
| 725 | T | A | -1.7627 | |
| 726 | H | A | -1.8369 | |
| 727 | F | A | -0.7905 | |
| 728 | V | A | -0.2416 | |
| 729 | Q | A | -0.6941 | |
| 730 | C | A | 0.0000 | |
| 731 | P | A | 0.0541 | |
| 732 | S | A | 0.4951 | |
| 733 | V | A | 0.3336 | |
| 734 | P | A | -0.3786 | |
| 735 | S | A | -0.3065 | |
| 736 | H | A | -0.3938 | |
| 737 | K | A | -0.0971 | |
| 738 | F | A | 0.0000 | |
| 739 | C | A | 0.0000 | |
| 740 | F | A | -0.4301 | |
| 741 | P | A | -0.6531 | |
| 742 | C | A | -0.3471 | |
| 743 | S | A | 0.0000 | |
| 744 | R | A | -1.6788 | |
| 745 | E | A | -2.5553 | |
| 746 | S | A | -1.5167 | |
| 747 | I | A | 0.0000 | |
| 748 | K | A | -2.5536 | |
| 749 | A | A | -1.5990 | |
| 750 | Q | A | -1.7832 | |
| 751 | G | A | -1.6449 | |
| 752 | A | A | -1.3656 | |
| 753 | T | A | -1.1567 | |
| 754 | G | A | -1.6045 | |
| 755 | E | A | -2.2173 | |
| 756 | V | A | 0.0000 | |
| 757 | Y | A | -1.1385 | |
| 758 | C | A | 0.0000 | |
| 759 | P | A | 0.0000 | |
| 760 | S | A | -0.8206 | |
| 761 | G | A | -1.7332 | |
| 762 | E | A | -2.7457 | |
| 763 | K | A | -2.3511 | |
| 764 | C | A | 0.0000 | |
| 765 | P | A | -0.2582 | |
| 766 | L | A | 1.0181 | |
| 767 | V | A | 1.5822 | |
| 768 | G | A | 0.2033 | |
| 769 | S | A | 0.1862 | |
| 770 | N | A | -0.8130 | |
| 771 | V | A | 0.2131 | |
| 772 | P | A | -0.5561 | |
| 773 | W | A | 0.0000 | |
| 774 | A | A | -0.6510 | |
| 775 | F | A | 0.0000 | |
| 776 | M | A | -0.8786 | |
| 777 | Q | A | -1.7973 | |
| 778 | G | A | -1.4275 | |
| 779 | E | A | -1.2119 | |
| 780 | I | A | 0.0000 | |
| 781 | A | A | -0.9461 | |
| 782 | T | A | -1.0749 | |
| 783 | I | A | 0.0000 | |
| 784 | L | A | -0.5375 | |
| 785 | A | A | -0.5123 | |
| 786 | G | A | -0.5607 | |
| 787 | D | A | -0.4563 | |
| 788 | V | A | 0.6774 | |
| 789 | K | A | -1.0524 | |
| 790 | V | A | -0.2707 | |
| 791 | K | A | -2.7160 | |
| 792 | K | A | -3.9775 | |
| 793 | E | A | -4.3582 | |
| 794 | R | A | -4.4470 | |
| 795 | D | A | -3.5937 | |
| 796 | P | A | -1.8854 | |
| 1 | M | B | 0.8601 | |
| 2 | S | B | 0.1737 | |
| 3 | A | B | 0.1156 | |
| 4 | A | B | -0.3264 | |
| 5 | Q | B | -0.7389 | |
| 6 | V | B | -0.2668 | |
| 7 | S | B | -0.8666 | |
| 8 | S | B | -1.3802 | |
| 9 | S | B | -1.5569 | |
| 10 | R | B | -2.6364 | |
| 11 | R | B | -2.2047 | |
| 12 | Q | B | -1.6902 | |
| 13 | S | B | -1.0524 | |
| 14 | C | B | 0.0000 | |
| 15 | Y | B | -0.1992 | |
| 16 | L | B | 0.0000 | |
| 17 | C | B | 0.0000 | |
| 18 | D | B | -0.7165 | |
| 19 | L | B | 0.0000 | |
| 20 | P | B | -1.1938 | |
| 21 | R | B | -0.9890 | |
| 22 | M | B | -0.6388 | |
| 23 | P | B | -0.2188 | |
| 24 | W | B | 0.9320 | |
| 25 | A | B | 0.3370 | |
| 26 | M | B | 0.0000 | |
| 27 | I | B | 0.0941 | |
| 28 | W | B | -0.2769 | |
| 29 | D | B | -0.7104 | |
| 30 | F | B | -0.3201 | |
| 31 | S | B | 0.0000 | |
| 32 | E | B | 0.0000 | |
| 33 | P | B | 0.0000 | |
| 34 | V | B | 0.0000 | |
| 35 | C | B | 0.0000 | |
| 36 | R | B | -0.7605 | |
| 37 | G | B | 0.0000 | |
| 38 | C | B | 0.0000 | |
| 39 | V | B | 0.0000 | |
| 40 | N | B | -1.2933 | |
| 41 | Y | B | -0.5264 | |
| 42 | E | B | -1.0280 | |
| 43 | G | B | -1.4815 | |
| 44 | A | B | -1.6656 | |
| 45 | D | B | -2.4536 | |
| 46 | R | B | -2.0013 | |
| 47 | I | B | 0.0000 | |
| 48 | E | B | -1.0509 | |
| 49 | F | B | -0.1631 | |
| 50 | V | B | -0.3127 | |
| 51 | I | B | 0.0000 | |
| 52 | E | B | -0.4021 | |
| 53 | T | B | -0.3078 | |
| 54 | A | B | 0.0000 | |
| 55 | R | B | -0.7786 | |
| 56 | Q | B | -1.1791 | |
| 57 | L | B | -0.7839 | |
| 58 | K | B | -1.0922 | |
| 59 | R | B | -2.0016 | |
| 60 | A | B | -1.2473 | |
| 61 | H | B | -0.8203 | |
| 62 | G | B | -1.1541 | |
| 63 | C | B | -0.5202 | |
| 64 | F | B | -0.6917 | |
| 65 | Q | B | -1.9891 | |
| 66 | D | B | -2.4632 | |
| 67 | G | B | -2.3388 | |
| 68 | R | B | -2.9508 | |
| 69 | S | B | -1.7218 | |
| 70 | P | B | -1.2450 | |
| 71 | G | B | -1.2360 | |
| 72 | P | B | -0.7947 | |
| 73 | P | B | -0.4750 | |
| 74 | P | B | -0.0494 | |
| 75 | P | B | 0.5543 | |
| 76 | V | B | 1.5841 | |
| 77 | G | B | 0.7839 | |
| 78 | V | B | 1.5907 | |
| 79 | K | B | -0.0160 | |
| 80 | T | B | 0.7891 | |
| 81 | V | B | 1.9643 | |
| 82 | A | B | 0.9763 | |
| 83 | L | B | 0.9909 | |
| 84 | S | B | 0.1722 | |
| 85 | A | B | -0.5030 | |
| 86 | K | B | -1.3482 | |
| 87 | E | B | -1.9048 | |
| 88 | A | B | -0.9583 | |
| 89 | A | B | -1.2966 | |
| 90 | A | B | -1.1909 | |
| 91 | A | B | -0.6085 | |
| 92 | A | B | -0.4296 | |
| 93 | A | B | -0.3646 | |
| 94 | A | B | -0.1226 | |
| 95 | A | B | 0.2231 | |
| 96 | A | B | 0.2758 | |
| 97 | A | B | -0.1346 | |
| 98 | A | B | -0.3779 | |
| 99 | A | B | -0.5620 | |
| 100 | A | B | -0.8767 | |
| 101 | A | B | -1.6555 | |
| 102 | A | B | -1.9019 | |
| 103 | Q | B | -3.1974 | |
| 104 | Q | B | -3.5285 | |
| 105 | Q | B | -4.0220 | |
| 106 | Q | B | -4.4116 | |
| 107 | Q | B | -4.5684 | |
| 108 | Q | B | -4.6955 | |
| 109 | Q | B | -4.7960 | |
| 110 | Q | B | -4.6815 | |
| 111 | Q | B | -4.6525 | |
| 112 | Q | B | -4.6854 | |
| 113 | Q | B | -4.7030 | |
| 114 | Q | B | -4.4606 | |
| 115 | Q | B | -4.6032 | |
| 116 | Q | B | -4.6055 | |
| 117 | Q | B | -4.4305 | |
| 118 | Q | B | -4.5180 | |
| 119 | Q | B | -4.4139 | |
| 120 | Q | B | -4.3760 | |
| 121 | Q | B | -4.0311 | |
| 122 | Q | B | -3.8733 | |
| 123 | Q | B | -3.7053 | |
| 124 | Q | B | -3.0120 | |
| 125 | Q | B | -2.6000 | |
| 126 | Q | B | -2.7247 | |
| 127 | Q | B | -2.1415 | |
| 128 | L | B | -0.8720 | |
| 129 | N | B | -2.3498 | |
| 130 | H | B | -1.9058 | |
| 131 | V | B | -0.4451 | |
| 132 | D | B | -2.3006 | |
| 133 | G | B | -2.1085 | |
| 134 | S | B | -1.3810 | |
| 135 | S | B | -1.7606 | |
| 136 | K | B | -1.9779 | |
| 137 | P | B | -0.4312 | |
| 138 | A | B | 0.7647 | |
| 139 | V | B | 2.2106 | |
| 140 | L | B | 2.4110 | |
| 141 | A | B | 1.2437 | |
| 142 | A | B | 0.5631 | |
| 143 | P | B | -0.0579 | |
| 144 | S | B | -0.3213 | |
| 145 | G | B | -0.5806 | |
| 146 | L | B | 0.0914 | |
| 147 | E | B | -1.9370 | |
| 148 | R | B | -1.7912 | |
| 149 | Y | B | 0.4014 | |
| 150 | G | B | 0.1668 | |
| 151 | L | B | 1.4051 | |
| 152 | S | B | 0.6327 | |
| 153 | A | B | 0.3701 | |
| 154 | A | B | 0.2770 | |
| 155 | A | B | 0.1288 | |
| 156 | A | B | 0.1759 | |
| 157 | A | B | 0.1754 | |
| 158 | A | B | 0.1841 | |
| 159 | A | B | 0.1859 | |
| 160 | A | B | 0.1843 | |
| 161 | A | B | 0.3924 | |
| 162 | A | B | 0.3192 | |
| 163 | A | B | 0.1034 | |
| 164 | A | B | 0.0211 | |
| 165 | V | B | 0.1865 | |
| 166 | E | B | -2.3157 | |
| 167 | Q | B | -2.7121 | |
| 168 | R | B | -2.9886 | |
| 169 | S | B | -2.3846 | |
| 170 | R | B | -2.5175 | |
| 171 | F | B | -0.3938 | |
| 172 | E | B | -1.6232 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.2332 | 4.9299 | View | CSV | PDB |
| 4.5 | -0.2891 | 4.9299 | View | CSV | PDB |
| 5.0 | -0.3564 | 4.9299 | View | CSV | PDB |
| 5.5 | -0.4212 | 4.9299 | View | CSV | PDB |
| 6.0 | -0.4696 | 4.9299 | View | CSV | PDB |
| 6.5 | -0.4942 | 4.9299 | View | CSV | PDB |
| 7.0 | -0.4976 | 4.9299 | View | CSV | PDB |
| 7.5 | -0.4883 | 4.9299 | View | CSV | PDB |
| 8.0 | -0.4726 | 4.9299 | View | CSV | PDB |
| 8.5 | -0.4515 | 4.9299 | View | CSV | PDB |
| 9.0 | -0.4237 | 4.9299 | 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