Project name: 201b7e33ed417be

Status: done

Started: 2025-12-26 07:18:53
Chain sequence(s) A: HMAAPTRLQALIMFIRVLGEEDQALAWSGTTPFRDIEKGSQAERYVGYAYEKGYTNGYTATSFRPAG
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/201b7e33ed417be/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:03)
Show buried residues
Minimal score value
-3.5067
Maximal score value
1.6658
Average score
-0.7832
Total score value
-52.4772
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 -0.4566
2 M A 0.5887
3 A A 0.2739
4 A A -0.0832
5 P A -0.3482
6 T A -0.9115
7 R A -1.1032
8 L A -0.5488
9 Q A -0.5555
10 A A -0.0996
11 L A 0.0000
12 I A 0.4518
13 M A 1.0648
14 F A 1.5685
15 I A 0.0000
16 R A -0.6313
17 V A 1.6658
18 L A 1.1368
19 G A -0.6657
20 E A -1.3289
21 E A -1.8091
22 D A -2.7300
23 Q A -2.2462
24 A A 0.0000
25 L A -1.0354
26 A A -0.9562
27 W A -1.1473
28 S A -0.7054
29 G A -1.1931
30 T A -0.8887
31 T A -1.3094
32 P A -0.6269
33 F A 0.0000
34 R A -2.9337
35 D A -2.5037
36 I A 0.0000
37 E A -3.4194
38 K A -3.5067
39 G A -2.2886
40 S A -2.1407
41 Q A -1.9918
42 A A -1.5569
43 E A 0.0000
44 R A -1.7351
45 Y A 0.0000
46 V A 0.0000
47 G A 0.0000
48 Y A 0.0000
49 A A 0.0000
50 Y A -1.0653
51 E A -2.3237
52 K A -2.0802
53 G A -1.4119
54 Y A -0.3366
55 T A -0.5851
56 N A -1.1645
57 G A -0.2389
58 Y A 0.5179
59 T A 0.0954
60 A A -0.2223
61 T A -0.8311
62 S A -0.9979
63 F A 0.0000
64 R A -1.8972
65 P A -1.1332
66 A A -1.0007
67 G A -1.0954
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 -0.5384 2.3216 View CSV PDB
4.5 -0.5903 2.3029 View CSV PDB
5.0 -0.6519 2.2807 View CSV PDB
5.5 -0.7146 2.2585 View CSV PDB
6.0 -0.7681 2.24 View CSV PDB
6.5 -0.8044 2.228 View CSV PDB
7.0 -0.8218 2.2222 View CSV PDB
7.5 -0.8242 2.22 View CSV PDB
8.0 -0.8156 2.2192 View CSV PDB
8.5 -0.7979 2.219 View CSV PDB
9.0 -0.7724 2.2188 View CSV PDB