Project name: d144568254b22e2 [mutate: DA292A, NR294A, RN302A]

Status: done

Started: 2026-03-30 08:23:18
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 DA292A,RN302A,NR294A
Energy difference between WT (input) and mutated protein (by FoldX) 4.91465 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                                                       (00:00:23)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/85854fa7e8ba350/tmp/folded.pdb                (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:10)
Show buried residues
Minimal score value
-2.5021
Maximal score value
1.5955
Average score
-0.4779
Total score value
-34.408
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 0.0277
284 T A -0.0463
285 P A 0.0000
286 I A 0.2770
287 V A 0.0000
288 H A -0.0992
289 L A 0.0000
290 K A -0.4548
291 G A -0.5485
292 A A -0.8546 mutated: DA292A
293 A A -1.1903
294 R A -2.0914 mutated: NR294A
295 T A -0.9924
296 L A 0.0000
297 K A -1.2831
298 C A -0.2442
299 L A 0.0000
300 R A -0.8542
301 Y A -0.1571
302 N A -1.5308 mutated: RN302A
303 F A 0.0000
304 K A -2.2749
305 K A -2.5021
306 H A -1.5324
307 C A -0.5836
308 T A -0.2818
309 L A -0.6025
310 Y A 0.0000
311 T A -0.3099
312 A A 0.1267
313 V A 0.1904
314 S A 0.0541
315 S A -0.1992
316 T A -0.4859
317 W A 0.1047
318 H A -0.2459
319 W A 0.7650
320 T A 0.3049
329 A A -0.4162
330 I A 0.0000
331 V A 0.0000
332 T A 0.0107
333 L A 0.0000
334 T A -0.1814
335 Y A 0.0000
336 D A -1.9798
337 S A -1.4778
338 E A -1.3975
339 W A -0.2482
340 Q A -0.9201
341 R A -1.2358
342 D A -1.1326
343 Q A -0.9608
344 F A 0.0000
345 L A -0.4149
346 S A -1.1569
347 Q A -1.6792
348 V A -1.4800
349 K A -2.0457
350 I A -0.9872
351 P A -1.1276
352 K A -1.8248
353 T A -0.8910
354 I A 0.0000
355 T A -0.2209
356 V A 0.4585
357 S A 0.1604
358 T A 0.3126
359 G A 0.7230
360 F A 1.5955
361 M A 1.2088
362 S A 0.4155
Download PDB file
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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 -0.5268 3.5884 View CSV PDB
4.5 -0.5589 3.5652 View CSV PDB
5.0 -0.5894 3.5325 View CSV PDB
5.5 -0.6073 3.4959 View CSV PDB
6.0 -0.6032 3.4611 View CSV PDB
6.5 -0.5721 3.4338 View CSV PDB
7.0 -0.5179 3.4176 View CSV PDB
7.5 -0.4501 3.4104 View CSV PDB
8.0 -0.3752 3.4078 View CSV PDB
8.5 -0.2946 3.407 View CSV PDB
9.0 -0.2069 3.4067 View CSV PDB