Project name: e3ed153054d01c7 [mutate: FA360A, MR361A]

Status: done

Started: 2026-03-30 08:25:54
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 FA360A,MR361A
Energy difference between WT (input) and mutated protein (by FoldX) 1.59184 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.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:23)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d1b4c9ee7e6ec2b/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:03)
Show buried residues
Minimal score value
-2.6554
Maximal score value
0.765
Average score
-0.7651
Total score value
-55.086
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 -1.0887
284 T A -1.4407
285 P A 0.0000
286 I A -0.8289
287 V A 0.0000
288 H A -0.1217
289 L A 0.0000
290 K A -0.7550
291 G A -1.1906
292 D A -2.1214
293 A A -1.6189
294 N A -1.9881
295 T A -1.2411
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 -0.6174
310 Y A 0.0000
311 T A -0.3179
312 A A 0.1267
313 V A 0.1903
314 S A 0.0542
315 S A -0.1761
316 T A -0.3995
317 W A 0.1039
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 0.0101
333 L A 0.0000
334 T A -0.7706
335 Y A 0.0000
336 D A -2.0852
337 S A -1.7223
338 E A -2.0500
339 W A -0.4972
340 Q A -1.1010
341 R A -1.4748
342 D A -1.2906
343 Q A -1.0500
344 F A 0.0000
345 L A -0.4331
346 S A -1.1669
347 Q A -1.6863
348 V A -1.5578
349 K A -2.1021
350 I A -0.9874
351 P A -1.1278
352 K A -1.8248
353 T A -1.1117
354 I A 0.0000
355 T A -0.3678
356 V A 0.4585
357 S A 0.1291
358 T A -0.0732
359 G A -0.6762
360 A A -1.2108 mutated: FA360A
361 R A -1.9639 mutated: MR361A
362 S A -1.1278
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 -0.8873 2.6459 View CSV PDB
4.5 -0.938 2.4386 View CSV PDB
5.0 -0.9899 2.4991 View CSV PDB
5.5 -1.0305 2.608 View CSV PDB
6.0 -1.049 2.736 View CSV PDB
6.5 -1.0397 2.8311 View CSV PDB
7.0 -1.0052 2.8785 View CSV PDB
7.5 -0.9538 2.8966 View CSV PDB
8.0 -0.8911 2.9028 View CSV PDB
8.5 -0.818 2.9047 View CSV PDB
9.0 -0.7345 2.9054 View CSV PDB