Project name: b7d2e693b2983d

Status: done

Started: 2026-06-07 10:58:49
Chain sequence(s) A: MKLVFFGPGKLVFFGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b7d2e693b2983d/tmp/folded.pdb                 (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:40)
Show buried residues
Minimal score value
-3.2349
Maximal score value
2.5246
Average score
-0.3226
Total score value
-19.0339
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
1 M A 0.2830
2 K A -0.2553
3 L A 1.6344
4 V A 1.9189
5 F A 2.4118
6 F A 0.8753
7 G A -0.1447
8 P A -0.5247
9 G A -0.7700
10 K A -0.5003
11 L A 1.9115
12 V A 1.9892
13 F A 2.5246
14 F A 0.9403
15 G A -0.3339
16 G A -1.3234
17 H A -1.9536
18 H A -2.4190
19 H A -2.6267
20 H A -3.2349
21 H A -2.9226
22 H A -3.0015
23 E A -2.7541
24 N A -1.4580
25 L A 0.4289
26 Y A 1.3902
27 F A 1.3162
28 Q A -0.2312
29 H A -0.4042
30 A A 0.1081
31 E A -0.6346
32 G A -0.8946
33 T A -0.6751
34 F A -0.0629
35 T A -0.4862
36 S A -0.7043
37 D A -1.2986
38 V A -0.1462
39 S A -0.6296
40 S A -0.9170
41 Y A 0.0748
42 L A 0.0000
43 E A -2.0243
44 G A -1.2909
45 Q A -1.6411
46 A A -1.0207
47 A A -0.6009
48 K A -1.5528
49 E A -0.8701
50 F A 1.9209
51 I A 2.3281
52 A A 1.1589
53 W A 1.4635
54 L A 1.2643
55 V A 1.2315
56 R A -1.0052
57 G A -1.1764
58 R A -2.0561
59 G A -1.6626
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 0.1527 5.3018 View CSV PDB
4.5 0.0855 5.2674 View CSV PDB
5.0 0.0014 5.2917 View CSV PDB
5.5 -0.0665 5.3484 View CSV PDB
6.0 -0.0843 5.4501 View CSV PDB
6.5 -0.0459 5.5911 View CSV PDB
7.0 0.0214 5.7551 View CSV PDB
7.5 0.0896 5.9287 View CSV PDB
8.0 0.1515 6.1054 View CSV PDB
8.5 0.2106 6.2817 View CSV PDB
9.0 0.2706 6.454 View CSV PDB