| Chain sequence(s) | MTLRRLRKLQQKEEATAAPDLAGRAPDSEAARAAPTPSGPPAAAAPPGAPGDELYAALEDYHPAELYRALAVSGGTLPRRKGSGFRWKNFTQSPEQQRKVLTLEKGDNQTFGFEIQTYGLHHREEQRVEMVTFVCRVHESSPAQLAGLTPGDTIASVNGLNVEGIRHREIVDIIKASGNVLRLETLYGTSIRKAELEARLQYLKQTLYEKWGEYRSLMVQEQRLVHGLVVKDPSIYDTLESVRSCLYGAGLLPGSLPFGPLLAAPGGARGGSRRAKGDTDDAVYHTCFFGGAEPQALPPPPPPARAPGPGSAETPASVLCPAPRATLSRSASVRCAGPGGGGGGGAPGALWTEAREQALCGAGLRKTKYRSFRRRLLKFIPGLNRSLEEEESQL input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average 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 (00:17:59)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5c723581253afb/tmp/folded.pdb (00:17:59)
[INFO] Main: Simulation completed successfully. (00:22:40)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 0.6952 | |
| 2 | T | A | 0.1474 | |
| 3 | L | A | 0.1279 | |
| 4 | R | A | -2.2097 | |
| 5 | R | A | -2.5006 | |
| 6 | L | A | -1.4480 | |
| 7 | R | A | -3.5315 | |
| 8 | K | A | -4.0023 | |
| 9 | L | A | -3.1360 | |
| 10 | Q | A | -3.9920 | |
| 11 | Q | A | -4.3104 | |
| 12 | K | A | -4.4850 | |
| 13 | E | A | -4.2850 | |
| 14 | E | A | -3.7517 | |
| 15 | A | A | -2.3359 | |
| 16 | T | A | -1.6095 | |
| 17 | A | A | -1.0206 | |
| 18 | A | A | -0.7529 | |
| 19 | P | A | -0.8431 | |
| 20 | D | A | -1.1595 | |
| 21 | L | A | 0.5680 | |
| 22 | A | A | -0.1187 | |
| 23 | G | A | -0.9978 | |
| 24 | R | A | -2.0955 | |
| 25 | A | A | -1.4491 | |
| 26 | P | A | -1.5388 | |
| 27 | D | A | -2.4109 | |
| 28 | S | A | -2.1169 | |
| 29 | E | A | -2.2972 | |
| 30 | A | A | -1.2086 | |
| 31 | A | A | -1.1721 | |
| 32 | R | A | -1.7587 | |
| 33 | A | A | -0.9847 | |
| 34 | A | A | -0.4594 | |
| 35 | P | A | -0.2977 | |
| 36 | T | A | -0.3619 | |
| 37 | P | A | -0.5515 | |
| 38 | S | A | -0.6674 | |
| 39 | G | A | -0.8168 | |
| 40 | P | A | -0.6482 | |
| 41 | P | A | -0.4305 | |
| 42 | A | A | -0.0678 | |
| 43 | A | A | 0.0565 | |
| 44 | A | A | 0.0776 | |
| 45 | A | A | -0.1068 | |
| 46 | P | A | -0.4185 | |
| 47 | P | A | -0.6026 | |
| 48 | G | A | -0.7236 | |
| 49 | A | A | -0.7530 | |
| 50 | P | A | -1.3611 | |
| 51 | G | A | -1.5265 | |
| 52 | D | A | -2.1382 | |
| 53 | E | A | -1.7110 | |
| 54 | L | A | 0.9628 | |
| 55 | Y | A | 1.1867 | |
| 56 | A | A | 0.1481 | |
| 57 | A | A | 0.5420 | |
| 58 | L | A | 1.0407 | |
| 59 | E | A | -1.4780 | |
| 60 | D | A | -1.8533 | |
| 61 | Y | A | -0.4789 | |
| 62 | H | A | -1.4273 | |
| 63 | P | A | -0.7743 | |
| 64 | A | A | -0.6942 | |
| 65 | E | A | -1.3691 | |
| 66 | L | A | 0.2772 | |
| 67 | Y | A | 0.4126 | |
| 68 | R | A | -0.9464 | |
| 69 | A | A | 0.2765 | |
| 70 | L | A | 0.9099 | |
| 71 | A | A | 0.6238 | |
| 72 | V | A | 1.5799 | |
| 73 | S | A | 0.7560 | |
| 74 | G | A | 0.1379 | |
| 75 | G | A | 0.2748 | |
| 76 | T | A | 0.3041 | |
| 77 | L | A | 0.8158 | |
| 78 | P | A | -0.9980 | |
| 79 | R | A | -2.8865 | |
| 80 | R | A | -3.5920 | |
| 81 | K | A | -3.4425 | |
| 82 | G | A | -2.0152 | |
| 83 | S | A | -1.2109 | |
| 84 | G | A | -0.5756 | |
| 85 | F | A | 0.8194 | |
| 86 | R | A | -1.2384 | |
| 87 | W | A | -0.1229 | |
| 88 | K | A | -1.6199 | |
| 89 | N | A | -1.3592 | |
| 90 | F | A | 0.4955 | |
| 91 | T | A | -0.5709 | |
| 92 | Q | A | -1.4524 | |
| 93 | S | A | -1.4202 | |
| 94 | P | A | -1.7763 | |
| 95 | E | A | -3.3394 | |
| 96 | Q | A | -3.1011 | |
| 97 | Q | A | -2.9503 | |
| 98 | R | A | -2.7004 | |
| 99 | K | A | -1.0784 | |
| 100 | V | A | 0.2590 | |
| 101 | L | A | 0.0000 | |
| 102 | T | A | -0.2423 | |
| 103 | L | A | 0.0000 | |
| 104 | E | A | -2.0109 | |
| 105 | K | A | -2.2287 | |
| 106 | G | A | -2.3984 | |
| 107 | D | A | -3.2806 | |
| 108 | N | A | -2.8633 | |
| 109 | Q | A | -2.7359 | |
| 110 | T | A | -1.7556 | |
| 111 | F | A | 0.0000 | |
| 112 | G | A | -1.5899 | |
| 113 | F | A | -1.6828 | |
| 114 | E | A | -2.3384 | |
| 115 | I | A | -1.1480 | |
| 116 | Q | A | -0.7544 | |
| 117 | T | A | 0.0000 | |
| 118 | Y | A | 0.9292 | |
| 119 | G | A | 0.3273 | |
| 120 | L | A | 0.2201 | |
| 121 | H | A | -1.3851 | |
| 122 | H | A | -3.1099 | |
| 123 | R | A | -4.2179 | |
| 124 | E | A | -4.4890 | |
| 125 | E | A | -4.2198 | |
| 126 | Q | A | -3.8725 | |
| 127 | R | A | -3.2255 | |
| 128 | V | A | -0.3651 | |
| 129 | E | A | -1.0105 | |
| 130 | M | A | -0.4171 | |
| 131 | V | A | -0.0994 | |
| 132 | T | A | 0.0000 | |
| 133 | F | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | C | A | -1.1937 | |
| 136 | R | A | -2.6669 | |
| 137 | V | A | -2.1789 | |
| 138 | H | A | -2.7056 | |
| 139 | E | A | -2.5772 | |
| 140 | S | A | -1.2537 | |
| 141 | S | A | 0.0000 | |
| 142 | P | A | -0.9369 | |
| 143 | A | A | 0.0000 | |
| 144 | Q | A | -0.9827 | |
| 145 | L | A | 0.4897 | |
| 146 | A | A | 0.1694 | |
| 147 | G | A | 0.0527 | |
| 148 | L | A | 0.0000 | |
| 149 | T | A | -0.5069 | |
| 150 | P | A | -0.8677 | |
| 151 | G | A | 0.0000 | |
| 152 | D | A | 0.0000 | |
| 153 | T | A | 0.0000 | |
| 154 | I | A | 0.0000 | |
| 155 | A | A | 0.0000 | |
| 156 | S | A | 0.0000 | |
| 157 | V | A | 0.0000 | |
| 158 | N | A | -1.3076 | |
| 159 | G | A | -1.0406 | |
| 160 | L | A | -0.5184 | |
| 161 | N | A | -1.5575 | |
| 162 | V | A | 0.0000 | |
| 163 | E | A | -2.0101 | |
| 164 | G | A | -1.3003 | |
| 165 | I | A | -1.7617 | |
| 166 | R | A | -2.4874 | |
| 167 | H | A | -2.2444 | |
| 168 | R | A | -3.1988 | |
| 169 | E | A | -3.0479 | |
| 170 | I | A | 0.0000 | |
| 171 | V | A | -2.2428 | |
| 172 | D | A | -2.8856 | |
| 173 | I | A | -1.4149 | |
| 174 | I | A | 0.0000 | |
| 175 | K | A | -2.3398 | |
| 176 | A | A | -1.1073 | |
| 177 | S | A | -0.9572 | |
| 178 | G | A | -1.1932 | |
| 179 | N | A | -1.8134 | |
| 180 | V | A | -0.2897 | |
| 181 | L | A | 0.0000 | |
| 182 | R | A | -0.8436 | |
| 183 | L | A | 0.0000 | |
| 184 | E | A | 0.0000 | |
| 185 | T | A | 0.0000 | |
| 186 | L | A | -0.7125 | |
| 187 | Y | A | 0.3741 | |
| 188 | G | A | 0.1514 | |
| 189 | T | A | -0.5486 | |
| 190 | S | A | -0.8229 | |
| 191 | I | A | -1.1495 | |
| 192 | R | A | -2.7008 | |
| 193 | K | A | -2.8865 | |
| 194 | A | A | -2.0878 | |
| 195 | E | A | -2.8415 | |
| 196 | L | A | -1.3241 | |
| 197 | E | A | -1.7772 | |
| 198 | A | A | -0.9930 | |
| 199 | R | A | -0.8784 | |
| 200 | L | A | 0.5487 | |
| 201 | Q | A | -0.1190 | |
| 202 | Y | A | 1.2438 | |
| 203 | L | A | 1.1628 | |
| 204 | K | A | -0.3135 | |
| 205 | Q | A | -1.1509 | |
| 206 | T | A | -0.6196 | |
| 207 | L | A | -0.7283 | |
| 208 | Y | A | -1.4269 | |
| 209 | E | A | -2.9451 | |
| 210 | K | A | -3.0852 | |
| 211 | W | A | -1.6489 | |
| 212 | G | A | -2.0304 | |
| 213 | E | A | -2.4023 | |
| 214 | Y | A | -0.6322 | |
| 215 | R | A | -1.0812 | |
| 216 | S | A | -0.7869 | |
| 217 | L | A | 0.1194 | |
| 218 | M | A | -0.3231 | |
| 219 | V | A | -0.1149 | |
| 220 | Q | A | -0.7952 | |
| 221 | E | A | -1.4654 | |
| 222 | Q | A | -0.4077 | |
| 223 | R | A | -0.6284 | |
| 224 | L | A | 0.7346 | |
| 225 | V | A | 1.0794 | |
| 226 | H | A | 0.0152 | |
| 227 | G | A | 0.2607 | |
| 228 | L | A | 1.2968 | |
| 229 | V | A | 0.5708 | |
| 230 | V | A | -0.2887 | |
| 231 | K | A | -1.6325 | |
| 232 | D | A | -2.0807 | |
| 233 | P | A | -1.4390 | |
| 234 | S | A | -1.3015 | |
| 235 | I | A | -0.3154 | |
| 236 | Y | A | -1.1526 | |
| 237 | D | A | -2.4891 | |
| 238 | T | A | -1.3187 | |
| 239 | L | A | -1.5256 | |
| 240 | E | A | -2.6526 | |
| 241 | S | A | -1.3979 | |
| 242 | V | A | -0.5321 | |
| 243 | R | A | -1.4126 | |
| 244 | S | A | -0.4818 | |
| 245 | C | A | 0.4157 | |
| 246 | L | A | 0.4641 | |
| 247 | Y | A | 0.9762 | |
| 248 | G | A | 0.5289 | |
| 249 | A | A | 0.8642 | |
| 250 | G | A | 0.8366 | |
| 251 | L | A | 1.9215 | |
| 252 | L | A | 1.8899 | |
| 253 | P | A | 0.7226 | |
| 254 | G | A | 0.2592 | |
| 255 | S | A | 0.7626 | |
| 256 | L | A | 1.6795 | |
| 257 | P | A | 1.1643 | |
| 258 | F | A | 2.1264 | |
| 259 | G | A | 1.0392 | |
| 260 | P | A | 1.0998 | |
| 261 | L | A | 2.3019 | |
| 262 | L | A | 2.2096 | |
| 263 | A | A | 1.0597 | |
| 264 | A | A | 0.2255 | |
| 265 | P | A | -0.3689 | |
| 266 | G | A | -0.7944 | |
| 267 | G | A | -1.1084 | |
| 268 | A | A | -1.2958 | |
| 269 | R | A | -2.2582 | |
| 270 | G | A | -1.7134 | |
| 271 | G | A | -1.5782 | |
| 272 | S | A | -1.8888 | |
| 273 | R | A | -3.0987 | |
| 274 | R | A | -3.2508 | |
| 275 | A | A | -2.2342 | |
| 276 | K | A | -2.9730 | |
| 277 | G | A | -2.5485 | |
| 278 | D | A | -3.0873 | |
| 279 | T | A | -2.5529 | |
| 280 | D | A | -3.4062 | |
| 281 | D | A | -2.6275 | |
| 282 | A | A | -1.0138 | |
| 283 | V | A | 0.9677 | |
| 284 | Y | A | 0.5974 | |
| 285 | H | A | 0.1433 | |
| 286 | T | A | 0.9729 | |
| 287 | C | A | 2.0169 | |
| 288 | F | A | 2.9242 | |
| 289 | F | A | 2.7210 | |
| 290 | G | A | 0.6824 | |
| 291 | G | A | -0.3410 | |
| 292 | A | A | -0.9912 | |
| 293 | E | A | -2.3796 | |
| 294 | P | A | -1.6492 | |
| 295 | Q | A | -1.3977 | |
| 296 | A | A | -0.1326 | |
| 297 | L | A | 1.0704 | |
| 298 | P | A | 0.2937 | |
| 299 | P | A | -0.2481 | |
| 300 | P | A | -0.4729 | |
| 301 | P | A | -0.6325 | |
| 302 | P | A | -0.5662 | |
| 303 | P | A | -0.8167 | |
| 304 | A | A | -1.0372 | |
| 305 | R | A | -1.9008 | |
| 306 | A | A | -1.1267 | |
| 307 | P | A | -0.9374 | |
| 308 | G | A | -0.7970 | |
| 309 | P | A | -0.8101 | |
| 310 | G | A | -0.7731 | |
| 311 | S | A | -0.8702 | |
| 312 | A | A | -1.0647 | |
| 313 | E | A | -1.9246 | |
| 314 | T | A | -1.0601 | |
| 315 | P | A | -0.6864 | |
| 316 | A | A | 0.1875 | |
| 317 | S | A | 0.9925 | |
| 318 | V | A | 2.5750 | |
| 319 | L | A | 2.6497 | |
| 320 | C | A | 1.7229 | |
| 321 | P | A | 0.2681 | |
| 322 | A | A | -0.3766 | |
| 323 | P | A | -1.1618 | |
| 324 | R | A | -1.9679 | |
| 325 | A | A | -0.5924 | |
| 326 | T | A | 0.0295 | |
| 327 | L | A | 1.0315 | |
| 328 | S | A | -0.4050 | |
| 329 | R | A | -1.7378 | |
| 330 | S | A | -0.9881 | |
| 331 | A | A | -0.4056 | |
| 332 | S | A | 0.0599 | |
| 333 | V | A | 0.9296 | |
| 334 | R | A | -0.6563 | |
| 335 | C | A | 0.1081 | |
| 336 | A | A | -0.3211 | |
| 337 | G | A | -0.4983 | |
| 338 | P | A | -0.8031 | |
| 339 | G | A | -1.0427 | |
| 340 | G | A | -1.1132 | |
| 341 | G | A | -1.2093 | |
| 342 | G | A | -1.1593 | |
| 343 | G | A | -1.1205 | |
| 344 | G | A | -1.0768 | |
| 345 | G | A | -0.8682 | |
| 346 | A | A | -0.5142 | |
| 347 | P | A | -0.5890 | |
| 348 | G | A | -0.2858 | |
| 349 | A | A | 0.7687 | |
| 350 | L | A | 2.1204 | |
| 351 | W | A | 1.6456 | |
| 352 | T | A | -0.0045 | |
| 353 | E | A | -2.0015 | |
| 354 | A | A | -2.1785 | |
| 355 | R | A | -3.4841 | |
| 356 | E | A | -3.3734 | |
| 357 | Q | A | -2.1137 | |
| 358 | A | A | -0.1355 | |
| 359 | L | A | 1.5749 | |
| 360 | C | A | 1.2378 | |
| 361 | G | A | 0.2303 | |
| 362 | A | A | 0.0879 | |
| 363 | G | A | -0.3990 | |
| 364 | L | A | 0.0670 | |
| 365 | R | A | -2.0415 | |
| 366 | K | A | -2.6283 | |
| 367 | T | A | -1.9152 | |
| 368 | K | A | -2.0943 | |
| 369 | Y | A | -0.3875 | |
| 370 | R | A | -2.3438 | |
| 371 | S | A | -1.4668 | |
| 372 | F | A | -0.2637 | |
| 373 | R | A | -2.5934 | |
| 374 | R | A | -3.2069 | |
| 375 | R | A | -2.6451 | |
| 376 | L | A | -0.5803 | |
| 377 | L | A | -0.6759 | |
| 378 | K | A | -1.4587 | |
| 379 | F | A | 1.1410 | |
| 380 | I | A | 1.2819 | |
| 381 | P | A | 0.0719 | |
| 382 | G | A | -0.3883 | |
| 383 | L | A | 0.4877 | |
| 384 | N | A | -1.0348 | |
| 385 | R | A | -2.4690 | |
| 386 | S | A | -1.6644 | |
| 387 | L | A | -1.2043 | |
| 388 | E | A | -3.2266 | |
| 389 | E | A | -4.2364 | |
| 390 | E | A | -4.0957 | |
| 391 | E | A | -3.5484 | |
| 392 | S | A | -2.4539 | |
| 393 | Q | A | -1.6735 | |
| 394 | L | A | 0.3369 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.5021 | 6.8051 | View | CSV | PDB |
| 4.5 | -0.587 | 6.8051 | View | CSV | PDB |
| 5.0 | -0.6989 | 6.8051 | View | CSV | PDB |
| 5.5 | -0.8177 | 6.8051 | View | CSV | PDB |
| 6.0 | -0.9214 | 6.8118 | View | CSV | PDB |
| 6.5 | -0.9917 | 6.8421 | View | CSV | PDB |
| 7.0 | -1.0231 | 6.8674 | View | CSV | PDB |
| 7.5 | -1.0256 | 6.8812 | View | CSV | PDB |
| 8.0 | -1.0128 | 6.8868 | View | CSV | PDB |
| 8.5 | -0.9914 | 6.8887 | View | CSV | PDB |
| 9.0 | -0.9627 | 6.8893 | 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