Project name: e49063a3505bf08

Status: done

Started: 2025-12-26 14:01:41
Chain sequence(s) A: HMENSDDLFRFITALRAYTSYDLSDYSDRSLRRRLYKVLDDQRITIDELLAQLAKDPSYGEQLVEAITV
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                                          (00:03:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e49063a3505bf08/tmp/folded.pdb                (00:03:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:02)
Show buried residues
Minimal score value
-3.5169
Maximal score value
1.253
Average score
-1.3104
Total score value
-90.4164
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 -2.1630
2 M A -1.9013
3 E A -2.8819
4 N A -2.2665
5 S A -1.4993
6 D A -1.6501
7 D A 0.0000
8 L A 0.0000
9 F A 0.9227
10 R A -0.1609
11 F A 0.0000
12 I A 0.1188
13 T A -0.0705
14 A A 0.1700
15 L A 0.0000
16 R A -1.4219
17 A A -0.3150
18 Y A 0.1441
19 T A -0.6856
20 S A -0.8596
21 Y A -1.0530
22 D A -2.2211
23 L A 0.0000
24 S A -1.4185
25 D A -2.0703
26 Y A -1.1258
27 S A -1.4908
28 D A -2.3651
29 R A -3.0930
30 S A -2.0672
31 L A 0.0000
32 R A -2.4784
33 R A -3.2139
34 R A -2.2507
35 L A 0.0000
36 Y A -1.7475
37 K A -3.3876
38 V A 0.0000
39 L A 0.0000
40 D A -3.4535
41 D A -3.5169
42 Q A -2.7592
43 R A -3.4282
44 I A -2.0573
45 T A -1.9902
46 I A 0.0000
47 D A -2.8072
48 E A -2.5666
49 L A 0.0000
50 L A -1.2948
51 A A -1.6838
52 Q A -1.9161
53 L A 0.0000
54 A A -1.0321
55 K A -2.1080
56 D A -1.8597
57 P A -1.4097
58 S A -1.5480
59 Y A -1.6486
60 G A 0.0000
61 E A -2.9004
62 Q A -2.6622
63 L A 0.0000
64 V A -1.5437
65 E A -2.1141
66 A A -1.1729
67 I A 0.0000
68 T A 0.3067
69 V A 1.2530
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 -1.2372 3.312 View CSV PDB
4.5 -1.3814 3.1663 View CSV PDB
5.0 -1.5574 3.0095 View CSV PDB
5.5 -1.7442 2.8488 View CSV PDB
6.0 -1.9209 2.687 View CSV PDB
6.5 -2.0739 2.5254 View CSV PDB
7.0 -2.1968 2.3655 View CSV PDB
7.5 -2.2896 2.2109 View CSV PDB
8.0 -2.3557 2.0703 View CSV PDB
8.5 -2.3954 1.9584 View CSV PDB
9.0 -2.4082 1.8877 View CSV PDB