| Chain sequence(s) | MHLRRVRTMPRHSQSLTMAPYSSVSLVEQLEDRILCHEKTTAALVEHAFRIKDDIVSSLQKMQNKGGGDRLARLFLEEHIRNITAIVKQLNRDIEVLQEQIRARDNISYGTNSALKTLEMRQLSGLGDLRGRVARCDASIARLSAEHKTTYEGLQHLNKEQQAAKLILETKIKDAEGQISQLLNRVDLSISEQSTKLKMSHRDSNHQLQLLDTKFKGTVEELSNQILSARSWLQQEQERIEKELLQKIDHLSLIVKENSGASERDMEKKLTQMSARLDKIEESQRRNAEGQRKPEEEKVHGRISKLELQMTEDMKEMKAEVNAGFTAIYESIGSLRQVLEAKMKLDRDQLQKQIQQMQKPESSM 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. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:06)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:26:53)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/664ba721e8e428/tmp/folded.pdb (00:26:53)
[INFO] Main: Simulation completed successfully. (00:28:50)
|
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 | 0.9420 | |
| 2 | H | A | -0.0882 | |
| 3 | L | A | -0.0770 | |
| 4 | R | A | -1.9993 | |
| 5 | R | A | -2.0143 | |
| 6 | V | A | -0.3626 | |
| 7 | R | A | -1.4176 | |
| 8 | T | A | -0.2751 | |
| 9 | M | A | 0.2795 | |
| 10 | P | A | -0.8626 | |
| 11 | R | A | -2.4409 | |
| 12 | H | A | -2.3933 | |
| 13 | S | A | -1.7987 | |
| 14 | Q | A | -1.4886 | |
| 15 | S | A | -0.2259 | |
| 16 | L | A | 1.3549 | |
| 17 | T | A | 1.1002 | |
| 18 | M | A | 1.3357 | |
| 19 | A | A | 0.8935 | |
| 20 | P | A | 0.5709 | |
| 21 | Y | A | 1.3044 | |
| 22 | S | A | 0.6925 | |
| 23 | S | A | 0.9497 | |
| 24 | V | A | 1.8337 | |
| 25 | S | A | 1.3148 | |
| 26 | L | A | 1.8127 | |
| 27 | V | A | 1.1364 | |
| 28 | E | A | -1.6107 | |
| 29 | Q | A | -1.6244 | |
| 30 | L | A | -0.5728 | |
| 31 | E | A | -2.0372 | |
| 32 | D | A | -2.7275 | |
| 33 | R | A | -2.2648 | |
| 34 | I | A | -1.0884 | |
| 35 | L | A | -0.7637 | |
| 36 | C | A | -1.2268 | |
| 37 | H | A | -2.1343 | |
| 38 | E | A | -2.3224 | |
| 39 | K | A | -2.0892 | |
| 40 | T | A | -1.0197 | |
| 41 | T | A | -0.9739 | |
| 42 | A | A | -0.9436 | |
| 43 | A | A | -0.2374 | |
| 44 | L | A | 0.9497 | |
| 45 | V | A | 0.9163 | |
| 46 | E | A | -0.5982 | |
| 47 | H | A | -0.5688 | |
| 48 | A | A | -0.0846 | |
| 49 | F | A | 0.0278 | |
| 50 | R | A | -1.7868 | |
| 51 | I | A | 0.0594 | |
| 52 | K | A | -1.2096 | |
| 53 | D | A | -1.6806 | |
| 54 | D | A | -1.1844 | |
| 55 | I | A | 1.1691 | |
| 56 | V | A | 0.9306 | |
| 57 | S | A | -0.1318 | |
| 58 | S | A | 0.1014 | |
| 59 | L | A | 0.7456 | |
| 60 | Q | A | -1.2706 | |
| 61 | K | A | -2.3280 | |
| 62 | M | A | -1.2106 | |
| 63 | Q | A | -2.4839 | |
| 64 | N | A | -3.1709 | |
| 65 | K | A | -3.6941 | |
| 66 | G | A | -2.8931 | |
| 67 | G | A | -2.6964 | |
| 68 | G | A | -2.4750 | |
| 69 | D | A | -3.2541 | |
| 70 | R | A | -2.5373 | |
| 71 | L | A | 0.0247 | |
| 72 | A | A | -0.5543 | |
| 73 | R | A | -1.6750 | |
| 74 | L | A | 0.6070 | |
| 75 | F | A | 1.3782 | |
| 76 | L | A | 0.2832 | |
| 77 | E | A | -0.7885 | |
| 78 | E | A | -1.7853 | |
| 79 | H | A | -0.9513 | |
| 80 | I | A | 0.5335 | |
| 81 | R | A | -1.5366 | |
| 82 | N | A | -1.0692 | |
| 83 | I | A | 1.3677 | |
| 84 | T | A | 0.5652 | |
| 85 | A | A | 0.3052 | |
| 86 | I | A | 1.6556 | |
| 87 | V | A | 0.9798 | |
| 88 | K | A | -1.0517 | |
| 89 | Q | A | -1.1370 | |
| 90 | L | A | 0.1286 | |
| 91 | N | A | -1.3189 | |
| 92 | R | A | -2.3400 | |
| 93 | D | A | -1.3610 | |
| 94 | I | A | 0.0506 | |
| 95 | E | A | -1.6862 | |
| 96 | V | A | -0.0407 | |
| 97 | L | A | 0.2441 | |
| 98 | Q | A | -1.8075 | |
| 99 | E | A | -2.8453 | |
| 100 | Q | A | -2.3819 | |
| 101 | I | A | -2.0502 | |
| 102 | R | A | -3.2281 | |
| 103 | A | A | -2.5305 | |
| 104 | R | A | -2.6925 | |
| 105 | D | A | -1.8626 | |
| 106 | N | A | -1.3760 | |
| 107 | I | A | 0.5304 | |
| 108 | S | A | -0.1204 | |
| 109 | Y | A | 0.7127 | |
| 110 | G | A | 0.2270 | |
| 111 | T | A | 0.1922 | |
| 112 | N | A | -0.2405 | |
| 113 | S | A | -0.2494 | |
| 114 | A | A | 0.1889 | |
| 115 | L | A | 0.4368 | |
| 116 | K | A | -1.5353 | |
| 117 | T | A | -0.6564 | |
| 118 | L | A | 0.1001 | |
| 119 | E | A | -1.4459 | |
| 120 | M | A | -0.3669 | |
| 121 | R | A | -1.6831 | |
| 122 | Q | A | -1.6800 | |
| 123 | L | A | 0.2454 | |
| 124 | S | A | -0.8757 | |
| 125 | G | A | -1.2399 | |
| 126 | L | A | -0.5605 | |
| 127 | G | A | -1.4282 | |
| 128 | D | A | -2.0697 | |
| 129 | L | A | -0.6692 | |
| 130 | R | A | -2.0453 | |
| 131 | G | A | -2.0007 | |
| 132 | R | A | -2.4346 | |
| 133 | V | A | -0.8337 | |
| 134 | A | A | -1.4302 | |
| 135 | R | A | -2.0949 | |
| 136 | C | A | -0.9100 | |
| 137 | D | A | -1.3390 | |
| 138 | A | A | -0.9759 | |
| 139 | S | A | -0.1047 | |
| 140 | I | A | 0.9160 | |
| 141 | A | A | -0.4493 | |
| 142 | R | A | -1.6075 | |
| 143 | L | A | -0.3655 | |
| 144 | S | A | -0.8355 | |
| 145 | A | A | -1.5690 | |
| 146 | E | A | -2.6347 | |
| 147 | H | A | -2.4128 | |
| 148 | K | A | -2.6540 | |
| 149 | T | A | -1.8886 | |
| 150 | T | A | -1.3246 | |
| 151 | Y | A | -0.5604 | |
| 152 | E | A | -2.2446 | |
| 153 | G | A | -0.9203 | |
| 154 | L | A | -0.0349 | |
| 155 | Q | A | -2.0487 | |
| 156 | H | A | -2.2868 | |
| 157 | L | A | -1.1113 | |
| 158 | N | A | -2.8965 | |
| 159 | K | A | -3.8005 | |
| 160 | E | A | -3.4879 | |
| 161 | Q | A | -3.0465 | |
| 162 | Q | A | -2.2521 | |
| 163 | A | A | -1.1862 | |
| 164 | A | A | -0.7979 | |
| 165 | K | A | -1.0761 | |
| 166 | L | A | 1.0752 | |
| 167 | I | A | 1.9349 | |
| 168 | L | A | 0.9315 | |
| 169 | E | A | -0.8640 | |
| 170 | T | A | -1.0085 | |
| 171 | K | A | -1.7000 | |
| 172 | I | A | -0.6865 | |
| 173 | K | A | -3.1307 | |
| 174 | D | A | -3.4397 | |
| 175 | A | A | -2.1987 | |
| 176 | E | A | -2.6190 | |
| 177 | G | A | -2.1977 | |
| 178 | Q | A | -1.5114 | |
| 179 | I | A | 0.2275 | |
| 180 | S | A | -0.4339 | |
| 181 | Q | A | -0.9793 | |
| 182 | L | A | 0.8737 | |
| 183 | L | A | 0.9766 | |
| 184 | N | A | -0.9426 | |
| 185 | R | A | -0.8427 | |
| 186 | V | A | 0.4612 | |
| 187 | D | A | -0.7007 | |
| 188 | L | A | 0.2589 | |
| 189 | S | A | -0.1932 | |
| 190 | I | A | 0.4389 | |
| 191 | S | A | -0.6260 | |
| 192 | E | A | -2.0661 | |
| 193 | Q | A | -1.8780 | |
| 194 | S | A | -0.9099 | |
| 195 | T | A | -1.5554 | |
| 196 | K | A | -2.3410 | |
| 197 | L | A | -1.4151 | |
| 198 | K | A | -1.9644 | |
| 199 | M | A | -1.5560 | |
| 200 | S | A | -2.0507 | |
| 201 | H | A | -2.9348 | |
| 202 | R | A | -3.7090 | |
| 203 | D | A | -3.7504 | |
| 204 | S | A | -2.7652 | |
| 205 | N | A | -2.9881 | |
| 206 | H | A | -3.0544 | |
| 207 | Q | A | -2.0959 | |
| 208 | L | A | -0.7551 | |
| 209 | Q | A | -1.4501 | |
| 210 | L | A | -0.0730 | |
| 211 | L | A | -0.3728 | |
| 212 | D | A | -1.5932 | |
| 213 | T | A | -1.1548 | |
| 214 | K | A | -1.5023 | |
| 215 | F | A | -0.5890 | |
| 216 | K | A | -1.8675 | |
| 217 | G | A | -1.7881 | |
| 218 | T | A | -0.9251 | |
| 219 | V | A | -0.0295 | |
| 220 | E | A | -2.3371 | |
| 221 | E | A | -2.0605 | |
| 222 | L | A | 0.0845 | |
| 223 | S | A | -0.3974 | |
| 224 | N | A | -1.6557 | |
| 225 | Q | A | -1.1953 | |
| 226 | I | A | 0.1772 | |
| 227 | L | A | 0.6986 | |
| 228 | S | A | -0.0106 | |
| 229 | A | A | -0.2011 | |
| 230 | R | A | -1.1074 | |
| 231 | S | A | -0.5527 | |
| 232 | W | A | 0.3310 | |
| 233 | L | A | -0.2501 | |
| 234 | Q | A | -2.0029 | |
| 235 | Q | A | -2.5297 | |
| 236 | E | A | -2.3626 | |
| 237 | Q | A | -3.0533 | |
| 238 | E | A | -3.6612 | |
| 239 | R | A | -3.7878 | |
| 240 | I | A | -2.3691 | |
| 241 | E | A | -3.3180 | |
| 242 | K | A | -3.4907 | |
| 243 | E | A | -3.2268 | |
| 244 | L | A | -1.1269 | |
| 245 | L | A | -0.4612 | |
| 246 | Q | A | -2.1141 | |
| 247 | K | A | -1.5509 | |
| 248 | I | A | 0.7361 | |
| 249 | D | A | -0.8499 | |
| 250 | H | A | -0.4390 | |
| 251 | L | A | 0.9874 | |
| 252 | S | A | 0.2763 | |
| 253 | L | A | 0.4382 | |
| 254 | I | A | 0.6159 | |
| 255 | V | A | 0.5722 | |
| 256 | K | A | -1.5071 | |
| 257 | E | A | -2.3276 | |
| 258 | N | A | -2.2899 | |
| 259 | S | A | -2.1865 | |
| 260 | G | A | -2.6518 | |
| 261 | A | A | -2.8756 | |
| 262 | S | A | -3.3072 | |
| 263 | E | A | -4.3911 | |
| 264 | R | A | -4.6668 | |
| 265 | D | A | -4.1442 | |
| 266 | M | A | -3.1164 | |
| 267 | E | A | -4.1378 | |
| 268 | K | A | -4.2956 | |
| 269 | K | A | -3.2872 | |
| 270 | L | A | -1.2624 | |
| 271 | T | A | -1.6520 | |
| 272 | Q | A | -2.3217 | |
| 273 | M | A | -1.1941 | |
| 274 | S | A | -1.0449 | |
| 275 | A | A | -1.8614 | |
| 276 | R | A | -2.4177 | |
| 277 | L | A | -1.2514 | |
| 278 | D | A | -3.2587 | |
| 279 | K | A | -3.4914 | |
| 280 | I | A | -1.8189 | |
| 281 | E | A | -3.5635 | |
| 282 | E | A | -4.4977 | |
| 283 | S | A | -3.7803 | |
| 284 | Q | A | -4.2436 | |
| 285 | R | A | -4.9996 | |
| 286 | R | A | -5.2086 | |
| 287 | N | A | -4.6432 | |
| 288 | A | A | -4.0315 | |
| 289 | E | A | -4.6771 | |
| 290 | G | A | -4.3076 | |
| 291 | Q | A | -4.6152 | |
| 292 | R | A | -5.2044 | |
| 293 | K | A | -5.2911 | |
| 294 | P | A | -4.2344 | |
| 295 | E | A | -4.8285 | |
| 296 | E | A | -5.0061 | |
| 297 | E | A | -4.6922 | |
| 298 | K | A | -3.5895 | |
| 299 | V | A | -1.8012 | |
| 300 | H | A | -2.4547 | |
| 301 | G | A | -2.5369 | |
| 302 | R | A | -1.9341 | |
| 303 | I | A | -0.2531 | |
| 304 | S | A | -0.8295 | |
| 305 | K | A | -1.4231 | |
| 306 | L | A | -0.1383 | |
| 307 | E | A | -1.2142 | |
| 308 | L | A | -0.3336 | |
| 309 | Q | A | -1.4207 | |
| 310 | M | A | -0.8995 | |
| 311 | T | A | -1.6216 | |
| 312 | E | A | -3.2140 | |
| 313 | D | A | -3.0493 | |
| 314 | M | A | -1.9749 | |
| 315 | K | A | -3.8184 | |
| 316 | E | A | -3.7071 | |
| 317 | M | A | -1.9702 | |
| 318 | K | A | -2.8837 | |
| 319 | A | A | -2.1947 | |
| 320 | E | A | -2.0123 | |
| 321 | V | A | 0.0674 | |
| 322 | N | A | -0.8764 | |
| 323 | A | A | 0.0534 | |
| 324 | G | A | 0.9195 | |
| 325 | F | A | 2.1370 | |
| 326 | T | A | 1.2124 | |
| 327 | A | A | 1.1182 | |
| 328 | I | A | 2.6368 | |
| 329 | Y | A | 2.2207 | |
| 330 | E | A | -0.0039 | |
| 331 | S | A | 0.8649 | |
| 332 | I | A | 1.8511 | |
| 333 | G | A | 0.0546 | |
| 334 | S | A | -0.0181 | |
| 335 | L | A | 1.0222 | |
| 336 | R | A | -1.2113 | |
| 337 | Q | A | -1.0525 | |
| 338 | V | A | 0.4696 | |
| 339 | L | A | 0.0961 | |
| 340 | E | A | -1.2941 | |
| 341 | A | A | -1.4294 | |
| 342 | K | A | -1.9687 | |
| 343 | M | A | -1.8561 | |
| 344 | K | A | -2.9907 | |
| 345 | L | A | -1.9501 | |
| 346 | D | A | -3.5813 | |
| 347 | R | A | -4.1695 | |
| 348 | D | A | -3.8906 | |
| 349 | Q | A | -3.1311 | |
| 350 | L | A | -1.8164 | |
| 351 | Q | A | -2.9982 | |
| 352 | K | A | -3.2307 | |
| 353 | Q | A | -2.1081 | |
| 354 | I | A | -1.2645 | |
| 355 | Q | A | -2.4056 | |
| 356 | Q | A | -2.3596 | |
| 357 | M | A | -1.0151 | |
| 358 | Q | A | -2.3651 | |
| 359 | K | A | -3.0153 | |
| 360 | P | A | -2.2386 | |
| 361 | E | A | -2.5625 | |
| 362 | S | A | -1.2164 | |
| 363 | S | A | -0.2252 | |
| 364 | M | A | 0.6780 |
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 | -1.3967 | 5.6629 | View | CSV | PDB |
| 4.5 | -1.5469 | 5.6041 | View | CSV | PDB |
| 5.0 | -1.7397 | 5.5103 | View | CSV | PDB |
| 5.5 | -1.9339 | 5.3954 | View | CSV | PDB |
| 6.0 | -2.0895 | 5.2781 | View | CSV | PDB |
| 6.5 | -2.1789 | 5.1766 | View | CSV | PDB |
| 7.0 | -2.1959 | 5.1077 | View | CSV | PDB |
| 7.5 | -2.1587 | 5.0731 | View | CSV | PDB |
| 8.0 | -2.0921 | 5.0593 | View | CSV | PDB |
| 8.5 | -2.0083 | 5.054 | View | CSV | PDB |
| 9.0 | -1.9075 | 5.0505 | 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