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

Status: done

Started: 2026-03-30 05:34:19
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
Mutated residues TR358A,VR356A,MA361A
Energy difference between WT (input) and mutated protein (by FoldX) 1.08858 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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b75117f450144cf/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)
Show buried residues
Minimal score value
-2.6554
Maximal score value
1.0058
Average score
-0.7293
Total score value
-52.5124
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 -0.1082
284 T A -0.2108
285 P A 0.0000
286 I A -0.2145
287 V A 0.0000
288 H A -1.2310
289 L A 0.0000
290 K A -1.3360
291 G A -1.4841
292 D A -2.1214
293 A A -1.6189
294 N A -1.9881
295 T A -1.2633
296 L A 0.0000
297 K A -1.2955
298 C A -0.4046
299 L A 0.0000
300 R A -0.9788
301 Y A -0.4530
302 R A -2.0839
303 F A 0.0000
304 K A -2.4421
305 K A -2.6554
306 H A -1.6252
307 C A -0.6425
308 T A -0.2818
309 L A -0.5788
310 Y A 0.0000
311 T A -0.2744
312 A A 0.1334
313 V A 0.1972
314 S A 0.0530
315 S A -0.1762
316 T A -0.3996
317 W A 0.1038
318 H A -0.2466
319 W A 0.7650
320 T A 0.3049
329 A A -0.7540
330 I A 0.0000
331 V A 0.0000
332 T A -0.1589
333 L A 0.0000
334 T A -0.3586
335 Y A 0.0000
336 D A -1.9285
337 S A -1.3914
338 E A -1.2678
339 W A -0.1633
340 Q A -0.8091
341 R A 0.0000
342 D A -1.0242
343 Q A -0.9310
344 F A 0.0000
345 L A -0.9261
346 S A -1.2731
347 Q A -1.7652
348 V A -1.7131
349 K A -2.2642
350 I A 0.0000
351 P A -1.4835
352 K A -2.1654
353 T A -1.4119
354 I A 0.0000
355 T A -1.5699
356 R A -2.4112 mutated: VR356A
357 S A -1.8734
358 R A -1.9435 mutated: TR358A
359 G A -0.2337
360 F A 1.0058
361 A A 0.7008 mutated: MA361A
362 S A 0.1594
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 -0.881 2.8981 View CSV PDB
4.5 -0.9257 2.6793 View CSV PDB
5.0 -0.9701 2.5554 View CSV PDB
5.5 -1.0035 2.5394 View CSV PDB
6.0 -1.0146 2.6627 View CSV PDB
6.5 -0.9981 2.782 View CSV PDB
7.0 -0.959 2.856 View CSV PDB
7.5 -0.9059 2.8884 View CSV PDB
8.0 -0.8429 2.9 View CSV PDB
8.5 -0.7698 2.9039 View CSV PDB
9.0 -0.6871 2.9051 View CSV PDB