Project name: 31f8e7262faaab

Status: done

Started: 2025-12-26 07:13:15
Chain sequence(s) A: HMDETQLQSVRWKSQEDWNSQKSGYEWLFYHIDKNSDGKISVDEYSTFQRFKSKNDDWEQLL
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                                          (00:02:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/31f8e7262faaab/tmp/folded.pdb                 (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:34)
Show buried residues
Minimal score value
-3.511
Maximal score value
1.0956
Average score
-1.6011
Total score value
-99.2685
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 -1.6117
2 M A -2.0623
3 D A -3.0127
4 E A -3.2554
5 T A -2.2042
6 Q A -2.3182
7 L A 0.0000
8 Q A -2.1080
9 S A -1.4706
10 V A -1.5754
11 R A -2.5820
12 W A 0.0000
13 K A -3.2920
14 S A -2.7867
15 Q A -2.2891
16 E A -3.3078
17 D A -3.0837
18 W A 0.0000
19 N A -2.2841
20 S A -2.0501
21 Q A -2.1335
22 K A -1.8405
23 S A -1.2315
24 G A -0.9234
25 Y A -0.6136
26 E A -1.3652
27 W A 0.2825
28 L A 0.0000
29 F A 0.0000
30 Y A 0.2555
31 H A 0.1239
32 I A 0.0000
33 D A 0.0000
34 K A -2.6615
35 N A -2.7779
36 S A -2.2027
37 D A -2.9554
38 G A -2.3481
39 K A -2.8943
40 I A 0.0000
41 S A -1.4550
42 V A -0.4711
43 D A -1.4320
44 E A -1.6467
45 Y A 0.0000
46 S A -1.3424
47 T A -1.0754
48 F A 0.0000
49 Q A -1.9658
50 R A -2.1917
51 F A -1.4064
52 K A -2.3992
53 S A -2.5375
54 K A -3.0621
55 N A -3.0658
56 D A -3.5110
57 D A -3.3437
58 W A -1.9869
59 E A -1.9662
60 Q A -1.4798
61 L A 0.5543
62 L A 1.0956
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 -1.5675 2.0725 View CSV PDB
4.5 -1.726 1.8949 View CSV PDB
5.0 -1.9139 1.724 View CSV PDB
5.5 -2.103 1.5929 View CSV PDB
6.0 -2.2651 1.4747 View CSV PDB
6.5 -2.3781 1.3784 View CSV PDB
7.0 -2.4398 1.3048 View CSV PDB
7.5 -2.4669 1.2463 View CSV PDB
8.0 -2.4726 1.207 View CSV PDB
8.5 -2.458 1.2189 View CSV PDB
9.0 -2.4181 1.2305 View CSV PDB