Project name: 5cca44109b3dc86

Status: done

Started: 2025-12-26 11:54:38
Chain sequence(s) A: HMPVPISPDQVDAFEKILQPHQLAHENFKTMSPSVQRNFTGFYFDAKTENGRKNRLEKIISRLNENKKL
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5cca44109b3dc86/tmp/folded.pdb                (00:03:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:06)
Show buried residues
Minimal score value
-3.978
Maximal score value
1.717
Average score
-1.6003
Total score value
-110.4239
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 -0.2933
2 M A 0.8799
3 P A 0.6717
4 V A 1.7170
5 P A 0.5733
6 I A -0.3211
7 S A -0.9045
8 P A -1.7508
9 D A -2.5999
10 Q A -2.0044
11 V A -2.0290
12 D A -2.7974
13 A A -1.9046
14 F A 0.0000
15 E A -2.4988
16 K A -2.5119
17 I A -1.0247
18 L A 0.0000
19 Q A -2.3371
20 P A -1.4026
21 H A -1.4621
22 Q A -1.7087
23 L A -0.8106
24 A A 0.0000
25 H A -2.0531
26 E A -2.3658
27 N A -2.2154
28 F A 0.0000
29 K A -2.1636
30 T A -1.3477
31 M A -1.5034
32 S A -0.7196
33 P A -1.0787
34 S A -0.9825
35 V A -1.2738
36 Q A -1.5976
37 R A -1.7221
38 N A -1.6293
39 F A 0.0000
40 T A 0.0000
41 G A -0.6217
42 F A -0.4344
43 Y A -1.0948
44 F A -0.5958
45 D A -1.7332
46 A A 0.0000
47 K A -2.7405
48 T A -2.7348
49 E A -3.7023
50 N A -3.5262
51 G A -3.0596
52 R A -3.6887
53 K A -3.9780
54 N A -3.4817
55 R A -2.7641
56 L A -2.1949
57 E A -3.1083
58 K A -2.2832
59 I A 0.0000
60 I A -1.6267
61 S A -2.0915
62 R A -2.9932
63 L A 0.0000
64 N A -2.4958
65 E A -3.6176
66 N A -3.6035
67 K A -3.7679
68 K A -2.7421
69 L A -0.5712
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 -1.4242 3.2557 View CSV PDB
4.5 -1.5259 3.258 View CSV PDB
5.0 -1.6498 3.2646 View CSV PDB
5.5 -1.7706 3.2812 View CSV PDB
6.0 -1.8594 3.3117 View CSV PDB
6.5 -1.8898 3.3485 View CSV PDB
7.0 -1.8574 3.3767 View CSV PDB
7.5 -1.7827 3.391 View CSV PDB
8.0 -1.6866 3.3965 View CSV PDB
8.5 -1.5765 3.3984 View CSV PDB
9.0 -1.4519 3.399 View CSV PDB