Project name: a77fa6a5ff13025

Status: done

Started: 2026-04-08 07:03:50
Chain sequence(s) A: HAIVDKKTKKVIMKIADDEKLSEEHVKHPEAQALGVKSKEDMIIVEFDHDEELEPGDEVDFSTHKVLDIDK
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 globular. Max 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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a77fa6a5ff13025/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:59)
Show buried residues
Minimal score value
-4.1831
Maximal score value
0.0
Average score
-1.935
Total score value
-137.3822
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 -2.0460
2 A A 0.0000
3 I A 0.0000
4 V A 0.0000
5 D A 0.0000
6 K A -2.3092
7 K A -2.4830
8 T A -2.0391
9 K A -2.7329
10 K A -2.9091
11 V A 0.0000
12 I A 0.0000
13 M A -1.4904
14 K A -2.1010
15 I A -1.6717
16 A A -1.8015
17 D A -2.9314
18 D A -3.3642
19 E A -3.1749
20 K A -3.6774
21 L A 0.0000
22 S A -2.6374
23 E A -3.7550
24 E A -3.3950
25 H A 0.0000
26 V A 0.0000
27 K A -3.6272
28 H A -2.4722
29 P A -1.6130
30 E A -1.6751
31 A A 0.0000
32 Q A -2.2716
33 A A -0.9705
34 L A -0.8929
35 G A -1.2137
36 V A 0.0000
37 K A -2.8136
38 S A -2.6705
39 K A -2.6010
40 E A -2.5642
41 D A -2.1712
42 M A 0.0000
43 I A -1.0728
44 I A 0.0000
45 V A 0.0000
46 E A -2.1027
47 F A -2.8082
48 D A -3.6637
49 H A -3.6148
50 D A -3.9315
51 E A -4.1831
52 E A -3.7706
53 L A -3.2995
54 E A -3.2562
55 P A -2.1575
56 G A -1.9946
57 D A -2.9024
58 E A -3.2930
59 V A 0.0000
60 D A -2.3876
61 F A -1.2701
62 S A -0.8297
63 T A -0.9999
64 H A -1.6406
65 K A -2.0356
66 V A -0.6007
67 L A -1.5079
68 D A -2.6206
69 I A -2.1635
70 D A -3.2632
71 K A -3.9363
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.6138 0.2777 View CSV PDB
4.5 -1.8249 0.2342 View CSV PDB
5.0 -2.0809 0.1848 View CSV PDB
5.5 -2.3366 0.1437 View CSV PDB
6.0 -2.5437 0.1218 View CSV PDB
6.5 -2.6649 0.1258 View CSV PDB
7.0 -2.6992 0.154 View CSV PDB
7.5 -2.6768 0.2268 View CSV PDB
8.0 -2.6231 0.3487 View CSV PDB
8.5 -2.5427 0.4731 View CSV PDB
9.0 -2.4323 0.597 View CSV PDB