Project name: c1865b806452eca

Status: done

Started: 2025-12-26 14:23:12
Chain sequence(s) A: HMESAENYLETILMLSKERPVVRAVDIANELDFKKSSVSIAMKNLREANHITVTKEGYIYLTESGQKIAE
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 globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c1865b806452eca/tmp/folded.pdb                (00:02:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:22)
Show buried residues
Minimal score value
-4.0422
Maximal score value
0.644
Average score
-1.3579
Total score value
-95.0517
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 -0.6032
2 M A 0.3636
3 E A -0.4994
4 S A -0.8305
5 A A -1.1647
6 E A -2.5281
7 N A -1.9354
8 Y A 0.0000
9 L A 0.0000
10 E A -2.6656
11 T A 0.0000
12 I A 0.0000
13 L A -1.0635
14 M A -1.3384
15 L A -2.0150
16 S A -1.9884
17 K A -2.9432
18 E A -3.4045
19 R A -3.1771
20 P A -1.5761
21 V A -0.8074
22 V A 0.0000
23 R A -0.8452
24 A A -0.8447
25 V A -0.9209
26 D A -1.7351
27 I A 0.0000
28 A A 0.0000
29 N A -2.9069
30 E A -2.5794
31 L A -1.9466
32 D A -2.9029
33 F A -1.8812
34 K A -2.5501
35 K A -2.0959
36 S A -0.7106
37 S A -0.2043
38 V A 0.0000
39 S A -0.2807
40 I A 0.6440
41 A A -0.6963
42 M A 0.0000
43 K A -2.7511
44 N A -3.0031
45 L A 0.0000
46 R A -3.7408
47 E A -4.0422
48 A A -2.6924
49 N A -3.2019
50 H A -2.2978
51 I A 0.0000
52 T A -0.4503
53 V A -0.1928
54 T A -0.9219
55 K A -2.3417
56 E A -2.5804
57 G A -1.2090
58 Y A -0.3203
59 I A 0.0000
60 Y A 0.6300
61 L A -0.5569
62 T A -1.5151
63 E A -2.3473
64 S A -1.6697
65 G A 0.0000
66 Q A -2.2251
67 K A -2.7754
68 I A -1.5529
69 A A 0.0000
70 E A -2.6599
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 -1.5437 0.3101 View CSV PDB
4.5 -1.6388 0.2796 View CSV PDB
5.0 -1.7713 0.2653 View CSV PDB
5.5 -1.9095 0.3021 View CSV PDB
6.0 -2.0161 0.3868 View CSV PDB
6.5 -2.0624 0.534 View CSV PDB
7.0 -2.041 0.7296 View CSV PDB
7.5 -1.9684 0.9489 View CSV PDB
8.0 -1.8687 1.177 View CSV PDB
8.5 -1.758 1.4074 View CSV PDB
9.0 -1.6437 1.6365 View CSV PDB