Project name: 9121bf5c2f8f24b [mutate: MA361A, VR356A, TR358A] [mutate: DK292A, NP294A]

Status: done

Started: 2026-03-30 05:39:30
Chain sequence(s) A: TTPIVHLKGDANTLKCLRYRFKKHCTLYTAVSSTWHWTAIVTLTYDSEWQRDQFLSQVKIPKTITRSRGFAS
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
Mutated residues DK292A,NP294A
Energy difference between WT (input) and mutated protein (by FoldX) 3.2101 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
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]       FoldX:    Building mutant model                                                       (00:00:24)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ca0b38d017538d8/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)
Show buried residues
Minimal score value
-2.6518
Maximal score value
1.0154
Average score
-0.7008
Total score value
-50.461
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 -0.1055
284 T A -0.2069
285 P A 0.0000
286 I A -0.2072
287 V A 0.0000
288 H A -1.2189
289 L A 0.0000
290 K A -1.3829
291 G A -1.4681
292 K A -2.0888 mutated: DK292A
293 A A -1.3050
294 P A -1.1063 mutated: NP294A
295 T A -0.9052
296 L A 0.0000
297 K A -1.1497
298 C A -0.2231
299 L A 0.0000
300 R A -0.9327
301 Y A -0.4981
302 R A -2.1055
303 F A 0.0000
304 K A -2.4377
305 K A -2.6518
306 H A -1.6203
307 C A -0.6317
308 T A -0.2772
309 L A -0.5770
310 Y A 0.0000
311 T A -0.2726
312 A A 0.1345
313 V A 0.1979
314 S A 0.0526
315 S A -0.1999
316 T A -0.3291
317 W A 0.0989
318 H A -0.2497
319 W A 0.7638
320 T A 0.3043
329 A A -0.7036
330 I A 0.0000
331 V A 0.0000
332 T A -0.1579
333 L A 0.0000
334 T A -0.3559
335 Y A 0.0000
336 D A -1.9280
337 S A -1.3908
338 E A -1.2668
339 W A -0.1644
340 Q A -0.8111
341 R A 0.0000
342 D A -1.0258
343 Q A -0.9346
344 F A 0.0000
345 L A -0.9229
346 S A -1.2738
347 Q A -1.7659
348 V A -1.7133
349 K A -2.2640
350 I A 0.0000
351 P A -1.4796
352 K A -2.1614
353 T A -1.4474
354 I A 0.0000
355 T A -1.5802
356 R A -2.3787
357 S A -1.8573
358 R A -1.9333
359 G A -0.2281
360 F A 1.0154
361 A A 0.7058
362 S A 0.1615
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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 -0.9106 2.9041 View CSV PDB
4.5 -0.9385 2.6938 View CSV PDB
5.0 -0.9637 2.5795 View CSV PDB
5.5 -0.9722 2.5431 View CSV PDB
6.0 -0.9507 2.6036 View CSV PDB
6.5 -0.8955 2.7316 View CSV PDB
7.0 -0.8164 2.8267 View CSV PDB
7.5 -0.7256 2.8741 View CSV PDB
8.0 -0.6291 2.8922 View CSV PDB
8.5 -0.5278 2.8984 View CSV PDB
9.0 -0.4216 2.9004 View CSV PDB