Project name: 81d9d782edab39f

Status: done

Started: 2026-03-04 12:13:25
Chain sequence(s) O: SPGTPGSRSRTPSLPTPPTREPKKVAVVRTPPKSPSSAKSRLQTAPVPMPDLKNVKSKIGSTENLKHQPGGGKVQIINKKLDLSNVQSKCGSKDNIKHVPGGGSVQIVYKPVDLSKVTSKCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTFRENAKAKTDHGAEIVYK
input PDB
Selected Chain(s) O
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with O chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/81d9d782edab39f/tmp/folded.pdb                (00:02:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:39)
Show buried residues
Minimal score value
-3.667
Maximal score value
2.9112
Average score
-0.8114
Total score value
-157.4115
Download the table (csv)

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
202 S O -0.4457
203 P O -0.6248
204 G O -1.0809
205 T O -0.9328
206 P O -0.9658
207 G O -1.1530
208 S O -1.6114
209 R O -2.5312
210 S O -1.9811
211 R O -2.4521
212 T O -1.2194
213 P O -0.4416
214 S O 0.3081
215 L O 1.2045
216 P O 0.2479
217 T O -0.0234
218 P O -0.5171
219 P O -1.2295
220 T O -1.7302
221 R O -3.1478
222 E O -3.6670
223 P O -2.5365
224 K O -2.8515
225 K O -1.6899
226 V O 1.0469
227 A O 1.1946
228 V O 2.3333
229 V O 1.8817
230 R O -0.6364
231 T O -0.7814
232 P O -0.9724
233 P O -1.4777
234 K O -2.0560
235 S O -1.3218
236 P O -0.9112
237 S O -0.6543
238 S O -0.8359
239 A O -0.9552
240 K O -2.2283
241 S O -1.6174
242 R O -1.8231
243 L O 0.0288
244 Q O -0.9189
245 T O -0.2218
246 A O 0.1977
247 P O 0.5278
248 V O 1.7327
249 P O 0.7527
250 M O 0.8604
251 P O -0.2556
252 D O -1.4258
253 L O 0.0279
254 K O -1.8392
255 N O -1.5122
256 V O -0.1869
257 K O -1.6032
258 S O -1.1484
259 K O -0.9592
260 I O 0.4753
261 G O -0.5650
262 S O -0.9000
263 T O -1.0199
264 E O -2.6241
265 N O -2.6396
266 L O -0.9235
267 K O -2.4606
268 H O -2.8349
269 Q O -2.3736
270 P O -2.0041
271 G O -1.3988
272 G O -1.4958
273 G O -1.2502
274 K O -1.4359
275 V O 0.9946
276 Q O 0.6742
277 I O 2.4603
278 I O 2.0565
279 N O -0.9039
280 K O -2.3340
281 K O -2.2994
282 L O -0.3473
283 D O -1.1839
284 L O 0.7489
285 S O -0.0462
286 N O -0.6063
287 V O 0.7977
288 Q O -1.0402
289 S O -1.1241
290 K O -2.0891
291 C O -0.5188
292 G O -1.1626
293 S O -1.8579
294 K O -3.0052
295 D O -3.3199
296 N O -2.3457
297 I O -0.5826
298 K O -2.0829
299 H O -1.1053
300 V O 0.7058
301 P O -0.0743
302 G O -0.5494
303 G O -0.5456
304 G O -0.3676
305 S O -0.0213
306 V O 1.5593
307 Q O 1.1460
308 I O 2.8537
309 V O 2.9112
310 Y O 1.8803
311 K O -0.1640
312 P O -0.3149
313 V O 0.8170
314 D O -0.4078
315 L O 0.8763
316 S O -0.0311
317 K O -0.7947
318 V O 0.9890
319 T O -0.0311
320 S O -0.5754
321 K O -1.5160
322 C O -0.3079
323 G O -0.5963
324 S O 0.0392
325 L O 0.9673
326 G O -0.1377
327 N O -0.6124
328 I O 0.8707
329 H O -1.3081
330 H O -2.1842
331 K O -2.6795
332 P O -1.7822
333 G O -1.6128
334 G O -1.2647
335 G O -1.1252
336 Q O -1.1513
337 V O 0.3495
338 E O -0.9600
339 V O 0.1912
340 K O -1.7043
341 S O -2.0107
342 E O -2.6893
343 K O -2.1673
344 L O -0.4372
345 D O -1.9248
346 F O -0.5331
347 K O -2.3331
348 D O -2.8775
349 R O -2.4286
350 V O -0.8307
351 Q O -1.5028
352 S O -0.7956
353 K O -1.0592
354 I O 0.8645
355 G O -0.0491
356 S O 0.3443
357 L O 0.8825
358 D O -1.2899
359 N O -0.9203
360 I O 1.1150
361 T O 0.1294
362 H O -0.3461
363 V O 1.0507
364 P O -0.2883
365 G O -1.2410
366 G O -1.3140
367 G O -1.8785
368 N O -2.7065
369 K O -3.0471
370 K O -2.4241
371 I O -0.4817
372 E O -1.8638
373 T O -1.3213
374 H O -1.7563
375 K O -1.4312
376 L O 0.1820
377 T O 0.0955
378 F O 0.2820
379 R O -1.8286
380 E O -3.0144
381 N O -2.6339
382 A O -2.0400
383 K O -2.7789
384 A O -2.2069
385 K O -2.6401
386 T O -2.1660
387 D O -2.7341
388 H O -2.0696
389 G O -1.5573
390 A O -0.9501
391 E O -0.5626
392 I O 1.9363
393 V O 2.6476
394 Y O 1.7583
395 K O -0.4009
Download PDB file
View in 3Dmol

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 -0.8509 4.0805 View CSV PDB
4.5 -0.9207 4.0288 View CSV PDB
5.0 -0.9918 3.9753 View CSV PDB
5.5 -1.04 3.9414 View CSV PDB
6.0 -1.039 3.9414 View CSV PDB
6.5 -0.9776 3.9414 View CSV PDB
7.0 -0.8699 3.9414 View CSV PDB
7.5 -0.7388 3.9687 View CSV PDB
8.0 -0.5968 4.0218 View CSV PDB
8.5 -0.4448 4.0757 View CSV PDB
9.0 -0.2824 4.1296 View CSV PDB