Project name: bf4270feaaf9f9c

Status: done

Started: 2025-12-26 07:17:37
Chain sequence(s) A: HMKTISSVVESVIHRKPFLQSALAEGIINLTSLSRQIRPEIESYLGKEVREGAIVMALKRLSEHLE
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bf4270feaaf9f9c/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:38)
Show buried residues
Minimal score value
-3.9667
Maximal score value
1.2953
Average score
-1.0974
Total score value
-72.4271
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 H A -0.9270
2 M A -0.1956
3 K A -1.2665
4 T A -0.5799
5 I A -0.1816
6 S A -0.6881
7 S A -0.7330
8 V A 0.0000
9 V A 0.0000
10 E A -1.7691
11 S A -1.4134
12 V A 0.0000
13 I A 0.0000
14 H A -2.1825
15 R A -2.4964
16 K A -1.1505
17 P A -0.3291
18 F A 1.2953
19 L A 0.3905
20 Q A -0.6992
21 S A -0.0943
22 A A 0.1805
23 L A 0.0000
24 A A -1.4871
25 E A -1.8751
26 G A -1.1154
27 I A 1.0908
28 I A 0.1847
29 N A -0.7156
30 L A -0.7849
31 T A -1.2317
32 S A -1.4940
33 L A 0.0000
34 S A 0.0000
35 R A -3.1299
36 Q A -2.4649
37 I A 0.0000
38 R A -2.4304
39 P A -1.5485
40 E A -1.0260
41 I A 0.0000
42 E A -1.8636
43 S A -1.0085
44 Y A -0.2886
45 L A -0.9429
46 G A -1.4750
47 K A -2.8898
48 E A -3.3849
49 V A 0.0000
50 R A -3.1247
51 E A -2.5383
52 G A -1.2516
53 A A -0.8156
54 I A 0.0000
55 V A -1.0746
56 M A -0.3322
57 A A 0.0000
58 L A 0.0000
59 K A -2.5212
60 R A -3.2239
61 L A 0.0000
62 S A -2.8979
63 E A -3.9667
64 H A -2.8977
65 L A -2.1478
66 E A -2.9137
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 -1.3623 3.8032 View CSV PDB
4.5 -1.4188 3.8114 View CSV PDB
5.0 -1.4985 3.8322 View CSV PDB
5.5 -1.58 3.8721 View CSV PDB
6.0 -1.6409 3.9257 View CSV PDB
6.5 -1.6672 3.9777 View CSV PDB
7.0 -1.6555 4.0212 View CSV PDB
7.5 -1.6136 4.0588 View CSV PDB
8.0 -1.5553 4.0939 View CSV PDB
8.5 -1.4905 4.1277 View CSV PDB
9.0 -1.424 4.1601 View CSV PDB