Project name: 2ea7b12117ea742

Status: done

Started: 2025-12-26 05:01:00
Chain sequence(s) A: HMNDIILDDFTNISLRNAELILKRLDLKIDTLLYEYNNDIKKNHIIGQFPKPSKLLKSNDLVTFIISQGKA
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 globular. Max 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                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2ea7b12117ea742/tmp/folded.pdb                (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)
Show buried residues
Minimal score value
-3.8338
Maximal score value
1.1543
Average score
-1.2005
Total score value
-85.2341
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 -1.0913
2 M A -1.1012
3 N A -2.1886
4 D A -1.8262
5 I A 0.0000
6 I A 0.8042
7 L A 0.0000
8 D A -2.3163
9 D A -2.4895
10 F A 0.0000
11 T A -1.0019
12 N A -1.9237
13 I A -1.1720
14 S A -1.8773
15 L A -1.5677
16 R A -2.3608
17 N A -1.7679
18 A A 0.0000
19 E A -1.9817
20 L A -1.2219
21 I A -1.3467
22 L A 0.0000
23 K A -3.1710
24 R A -2.6245
25 L A -2.1401
26 D A -3.0704
27 L A 0.0000
28 K A -2.5441
29 I A -1.2512
30 D A -1.4387
31 T A -0.0819
32 L A 1.0188
33 L A 1.1543
34 Y A 0.4896
35 E A -1.0610
36 Y A -1.0436
37 N A -2.2674
38 N A -3.1356
39 D A -3.1973
40 I A -2.7810
41 K A -3.7631
42 K A -3.8338
43 N A -2.4473
44 H A -2.2298
45 I A 0.0000
46 I A -0.5838
47 G A 0.0014
48 Q A 0.0000
49 F A 0.8131
50 P A -0.2871
51 K A -1.8884
52 P A -1.6856
53 S A -1.0309
54 K A -0.8663
55 L A 0.2035
56 L A 0.0000
57 K A -1.6973
58 S A 0.0000
59 N A -1.9987
60 D A -1.5096
61 L A -0.8760
62 V A 0.0000
63 T A 0.2883
64 F A 0.0000
65 I A 0.9365
66 I A 0.0000
67 S A 0.0000
68 Q A -2.0163
69 G A -3.0750
70 K A -3.1047
71 A A -1.0076
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 -1.1682 2.9091 View CSV PDB
4.5 -1.2677 2.8552 View CSV PDB
5.0 -1.3849 2.8091 View CSV PDB
5.5 -1.4905 2.7984 View CSV PDB
6.0 -1.5554 2.8422 View CSV PDB
6.5 -1.5667 2.9342 View CSV PDB
7.0 -1.5343 3.055 View CSV PDB
7.5 -1.4764 3.1907 View CSV PDB
8.0 -1.4036 3.3373 View CSV PDB
8.5 -1.3169 3.495 View CSV PDB
9.0 -1.2122 3.6618 View CSV PDB