Project name: 9d84bd91d43e599

Status: done

Started: 2026-03-24 10:49:42
Chain sequence(s) A: MKLNDKELSKIVGGNRWGDTVLSAASGAGTGIKACKSFGPWGMAICGVGGAAIGGYFGYTHN
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.         (00:00:02)
[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                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9d84bd91d43e599/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)
Show buried residues
Minimal score value
-3.9537
Maximal score value
3.2135
Average score
0.0423
Total score value
2.6244
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 M A 0.2721
2 K A -1.5145
3 L A -1.3985
4 N A -3.0780
5 D A -3.9537
6 K A -3.8707
7 E A -3.4636
8 L A -1.9995
9 S A -2.1351
10 K A -2.8260
11 I A 0.0000
12 V A 0.0951
13 G A -0.9588
14 G A -1.3360
15 N A -1.8371
16 R A -1.3750
17 W A 0.1449
18 G A 0.0000
19 D A -0.5036
20 T A 0.8207
21 V A 0.9460
22 L A 0.5703
23 S A 0.8156
24 A A 1.2206
25 A A 0.3500
26 S A -0.1077
27 G A 0.2902
28 A A 0.6912
29 G A -0.2708
30 T A -0.7628
31 G A -0.1707
32 I A -0.0077
33 K A -1.8334
34 A A -0.8307
35 C A 0.0000
36 K A -1.4088
37 S A -0.3253
38 F A 1.4051
39 G A 0.6054
40 P A 0.6919
41 W A 1.7670
42 G A 0.0000
43 M A 1.1115
44 A A 1.6264
45 I A 2.4212
46 C A 1.6126
47 G A 0.0000
48 V A 2.5779
49 G A 1.7447
50 G A 0.0000
51 A A 1.7995
52 A A 2.0988
53 I A 3.2135
54 G A 2.1856
55 G A 0.0000
56 Y A 3.1946
57 F A 2.8470
58 G A 1.2897
59 Y A 1.6321
60 T A 0.5849
61 H A -0.6185
62 N A -1.4152
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 0.304 5.65 View CSV PDB
4.5 0.2517 5.6508 View CSV PDB
5.0 0.1973 5.6531 View CSV PDB
5.5 0.1553 5.6598 View CSV PDB
6.0 0.1449 5.677 View CSV PDB
6.5 0.1792 5.7113 View CSV PDB
7.0 0.2501 5.7618 View CSV PDB
7.5 0.3375 5.8215 View CSV PDB
8.0 0.4305 5.8851 View CSV PDB
8.5 0.5296 5.9498 View CSV PDB
9.0 0.6377 6.0145 View CSV PDB