Project name: 9e9779535a6f04f

Status: done

Started: 2026-03-30 05:53:29
Chain sequence(s) A: TTPIVHLKGDANTLKCLRYRFKKHCTLYTAVSSTWHWTAIVTLTYDSEWQRDQFLSQVKIPKTITVSTGFMS
input PDB
Selected Chain(s) A
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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (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                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9e9779535a6f04f/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:23)
Show buried residues
Minimal score value
-2.6589
Maximal score value
1.5812
Average score
-0.5518
Total score value
-39.7278
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
283 T A 0.0270
284 T A -0.0465
285 P A 0.0000
286 I A 0.2736
287 V A 0.0000
288 H A -0.1044
289 L A 0.0000
290 K A -0.7654
291 G A -1.1940
292 D A -2.1255
293 A A -1.6303
294 N A -1.9969
295 T A -1.2507
296 L A 0.0000
297 K A -1.3197
298 C A -0.4246
299 L A 0.0000
300 R A -0.9975
301 Y A -0.4699
302 R A -2.1036
303 F A 0.0000
304 K A -2.4458
305 K A -2.6589
306 H A -1.6273
307 C A -0.6352
308 T A -0.2797
309 L A -0.6014
310 Y A 0.0000
311 T A -0.3078
312 A A 0.1270
313 V A 0.1884
314 S A 0.0482
315 S A -0.1865
316 T A -0.4187
317 W A 0.0726
318 H A -0.2625
319 W A 0.7587
320 T A 0.3008
329 A A -0.7652
330 I A 0.0000
331 V A 0.0000
332 T A 0.0038
333 L A 0.0000
334 T A -0.1821
335 Y A 0.0000
336 D A -1.9718
337 S A -1.4567
338 E A -1.3740
339 W A -0.2316
340 Q A -0.9090
341 R A -1.2189
342 D A -1.1052
343 Q A -0.9574
344 F A 0.0000
345 L A -0.4094
346 S A -1.1536
347 Q A -1.6794
348 V A -1.5632
349 K A -2.1051
350 I A -0.9900
351 P A -1.1282
352 K A -1.8249
353 T A -1.1125
354 I A 0.0000
355 T A -0.3699
356 V A 0.4562
357 S A 0.1587
358 T A 0.3089
359 G A 0.7156
360 F A 1.5812
361 M A 1.2009
362 S A 0.4115
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5534 3.5517 View CSV PDB
4.5 -0.5992 3.5276 View CSV PDB
5.0 -0.6473 3.4946 View CSV PDB
5.5 -0.6845 3.4584 View CSV PDB
6.0 -0.6974 3.4244 View CSV PDB
6.5 -0.6797 3.3983 View CSV PDB
7.0 -0.6378 3.3834 View CSV PDB
7.5 -0.5823 3.377 View CSV PDB
8.0 -0.5182 3.3747 View CSV PDB
8.5 -0.4463 3.3739 View CSV PDB
9.0 -0.3666 3.3737 View CSV PDB