Project name: 7ca9dc92ff9d67e

Status: done

Started: 2025-12-26 12:05:12
Chain sequence(s) A: HMDKNIDDLVEEATNGNQYAQFKLGKLYLTGEGVMRDKEEAIKWLSLSVEQGNQHAKNFLDNIDKVYN
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7ca9dc92ff9d67e/tmp/folded.pdb                (00:02:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:41)
Show buried residues
Minimal score value
-3.0753
Maximal score value
0.3132
Average score
-1.378
Total score value
-93.7022
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 -1.0711
2 M A -0.8217
3 D A -2.2058
4 K A -2.5354
5 N A -2.6037
6 I A -1.9044
7 D A -2.9302
8 D A -3.0753
9 L A 0.0000
10 V A -1.7166
11 E A -3.0281
12 E A -2.3261
13 A A 0.0000
14 T A -1.6189
15 N A -2.2487
16 G A -1.4837
17 N A -1.5324
18 Q A -1.1071
19 Y A 0.3132
20 A A 0.0000
21 Q A 0.0000
22 F A -0.3397
23 K A -0.3798
24 L A 0.0000
25 G A 0.0000
26 K A -0.8448
27 L A -0.9047
28 Y A -1.0355
29 L A 0.0000
30 T A -0.7352
31 G A -1.1680
32 E A -1.8246
33 G A -1.0273
34 V A -0.1521
35 M A 0.0862
36 R A -1.5482
37 D A -1.5712
38 K A -1.9389
39 E A -2.4943
40 E A -1.8569
41 A A 0.0000
42 I A -0.4230
43 K A -1.0905
44 W A -0.4672
45 L A 0.0000
46 S A -0.5590
47 L A -0.5436
48 S A 0.0000
49 V A -1.7961
50 E A -2.4114
51 Q A -2.0946
52 G A -2.0566
53 N A -1.9209
54 Q A -2.6966
55 H A -2.0629
56 A A 0.0000
57 K A -2.8794
58 N A -2.8318
59 F A -1.7534
60 L A -1.7674
61 D A -2.8308
62 N A -2.2490
63 I A -1.7985
64 D A -2.8669
65 K A -2.6822
66 V A -1.0429
67 Y A -1.3765
68 N A -1.8700
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 -0.9832 0.2923 View CSV PDB
4.5 -1.124 0.2892 View CSV PDB
5.0 -1.2894 0.2945 View CSV PDB
5.5 -1.4537 0.3158 View CSV PDB
6.0 -1.5916 0.3528 View CSV PDB
6.5 -1.6867 0.3991 View CSV PDB
7.0 -1.7404 0.4504 View CSV PDB
7.5 -1.7649 0.5044 View CSV PDB
8.0 -1.7697 0.5591 View CSV PDB
8.5 -1.7555 0.6122 View CSV PDB
9.0 -1.7158 0.659 View CSV PDB