Project name: 9b0c20e53a45c4a

Status: done

Started: 2025-12-26 07:28:50
Chain sequence(s) A: HMPELMKTPGFVGLTLEETHPVFSDRHLVLEKTVLVPHSRTGKVIAQVPAEGTDILEYGKVTLFVGTAP
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 globular. Max 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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9b0c20e53a45c4a/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:17)
Show buried residues
Minimal score value
-2.8394
Maximal score value
1.8054
Average score
-0.6538
Total score value
-45.1112
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 -0.7448
2 M A 0.2927
3 P A -0.0889
4 E A -0.8493
5 L A 0.1028
6 M A -1.1188
7 K A -2.6342
8 T A 0.0000
9 P A -1.5000
10 G A -0.9983
11 F A 0.0000
12 V A 0.9388
13 G A 0.1045
14 L A -0.3758
15 T A -1.2339
16 L A -1.4267
17 E A -2.8394
18 E A -2.7497
19 T A 0.0000
20 H A -2.1647
21 P A -1.9699
22 V A -1.6767
23 F A 0.0000
24 S A -1.6459
25 D A -2.7641
26 R A -2.2791
27 H A -1.7187
28 L A 0.0000
29 V A -0.3803
30 L A -0.9785
31 E A -2.3695
32 K A -2.1392
33 T A -0.2078
34 V A 1.0166
35 L A 1.8054
36 V A 1.1418
37 P A -0.0771
38 H A -0.5887
39 S A -0.8487
40 R A -1.1855
41 T A -0.7542
42 G A -0.7645
43 K A -0.9981
44 V A 0.0000
45 I A 0.6161
46 A A 0.7948
47 Q A 0.0000
48 V A 1.1202
49 P A -0.1937
50 A A -0.7137
51 E A -2.3234
52 G A -2.4031
53 T A -1.9912
54 D A -2.3051
55 I A 0.0000
56 L A -0.0354
57 E A 0.0000
58 Y A 0.5161
59 G A -0.4722
60 K A -1.3027
61 V A 0.0000
62 T A -0.4528
63 L A 0.0000
64 F A 1.3935
65 V A 0.0000
66 G A 0.0000
67 T A 0.0096
68 A A -0.2227
69 P A -0.4771
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 -0.4366 2.5086 View CSV PDB
4.5 -0.5336 2.5254 View CSV PDB
5.0 -0.6525 2.5576 View CSV PDB
5.5 -0.7708 2.5987 View CSV PDB
6.0 -0.864 2.6319 View CSV PDB
6.5 -0.9091 2.6495 View CSV PDB
7.0 -0.9015 2.6565 View CSV PDB
7.5 -0.862 2.6723 View CSV PDB
8.0 -0.8111 2.7494 View CSV PDB
8.5 -0.7539 2.828 View CSV PDB
9.0 -0.6878 2.9067 View CSV PDB