Project name: 40o

Status: done

Started: 2026-05-10 14:06:47
Chain sequence(s) A: GAIDDLVASFKDFAKANNIDEKDWSLIFSSTIFPDDKIEEMISLYQSIDDLASAANWAYYLDKAKQFRAS
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                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/40e1a7d5d78eae8/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-4.1486
Maximal score value
2.6169
Average score
-0.9263
Total score value
-64.8428
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 G A -0.7905
2 A A -0.1841
3 I A 0.7421
4 D A -1.4874
5 D A -1.8006
6 L A -0.3073
7 V A -0.3981
8 A A -1.2009
9 S A -1.1941
10 F A 0.0000
11 K A -2.6240
12 D A -2.9745
13 F A 0.0000
14 A A 0.0000
15 K A -3.8053
16 A A -2.2027
17 N A -2.6146
18 N A -3.1319
19 I A 0.0000
20 D A -3.8644
21 E A -4.1486
22 K A -3.2236
23 D A -2.1590
24 W A 0.0000
25 S A -0.5864
26 L A 0.1977
27 I A 0.0000
28 F A 0.8891
29 S A 1.2196
30 S A 0.0000
31 T A 0.8093
32 I A 2.6169
33 F A 1.7243
34 P A -0.4039
35 D A -2.2275
36 D A -3.5283
37 K A -3.1673
38 I A 0.0000
39 E A -3.5468
40 E A -3.2990
41 M A -1.4220
42 I A -1.1404
43 S A -0.8709
44 L A 0.3772
45 Y A 0.1561
46 Q A -0.6797
47 S A 0.2274
48 I A 1.0135
49 D A -0.9902
50 D A -0.3595
51 L A 0.2860
52 A A -0.1256
53 S A -0.1646
54 A A 0.0000
55 A A -0.0145
56 N A -0.5253
57 W A -0.4497
58 A A -0.6423
59 Y A -0.4816
60 Y A 0.0000
61 L A 0.0000
62 D A -2.1065
63 K A -1.4668
64 A A 0.0000
65 K A -2.2122
66 Q A -1.8019
67 F A -1.5514
68 R A -1.6085
69 A A -0.9151
70 S A -0.7025
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 -0.1043 4.5469 View CSV PDB
4.5 -0.2641 4.5312 View CSV PDB
5.0 -0.4588 4.5147 View CSV PDB
5.5 -0.6647 4.498 View CSV PDB
6.0 -0.8559 4.4811 View CSV PDB
6.5 -1.0142 4.4643 View CSV PDB
7.0 -1.1342 4.4478 View CSV PDB
7.5 -1.221 4.4318 View CSV PDB
8.0 -1.2817 4.4176 View CSV PDB
8.5 -1.3143 4.4069 View CSV PDB
9.0 -1.3108 4.4009 View CSV PDB