Project name: 82e1dbfedbeeee

Status: done

Started: 2025-12-26 05:01:13
Chain sequence(s) A: HMPSPKYLEIQNLLLQRIKNGDYQEGQLIPKEVNLAEQLNVSRPTVRHAIRNLVQAGYLERRKKLGTIVTQ
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                                          (00:02:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/82e1dbfedbeeee/tmp/folded.pdb                 (00:02:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:43)
Show buried residues
Minimal score value
-4.1446
Maximal score value
0.3827
Average score
-1.723
Total score value
-122.3334
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 -0.5827
2 M A 0.3827
3 P A -0.3743
4 S A -0.7403
5 P A -0.7752
6 K A -1.7193
7 Y A -1.2136
8 L A -0.8835
9 E A -2.1642
10 I A 0.0000
11 Q A -1.6565
12 N A -1.6425
13 L A -1.0106
14 L A 0.0000
15 L A -1.5975
16 Q A -2.4077
17 R A -2.6400
18 I A 0.0000
19 K A -3.5109
20 N A -3.2307
21 G A -3.0428
22 D A -3.3665
23 Y A -2.6793
24 Q A -3.4247
25 E A -3.3726
26 G A -2.1782
27 Q A -1.9619
28 L A -1.1002
29 I A 0.0000
30 P A -1.3105
31 K A -2.4369
32 E A -2.6264
33 V A -2.1304
34 N A -2.9494
35 L A 0.0000
36 A A 0.0000
37 E A -3.3389
38 Q A -2.5721
39 L A -1.7176
40 N A -2.4443
41 V A -1.5995
42 S A -1.8493
43 R A -3.0857
44 P A -1.8058
45 T A -1.9471
46 V A 0.0000
47 R A -3.2985
48 H A -2.2174
49 A A 0.0000
50 I A 0.0000
51 R A -3.1941
52 N A -1.5821
53 L A 0.0000
54 V A -1.9100
55 Q A -1.7866
56 A A -1.0828
57 G A -1.2395
58 Y A -1.4154
59 L A 0.0000
60 E A -3.7091
61 R A -4.1446
62 R A -4.0035
63 K A -3.7038
64 K A -2.7249
65 L A -1.1262
66 G A -2.2961
67 T A 0.0000
68 I A 0.0000
69 V A 0.0000
70 T A -2.0542
71 Q A -2.1377
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 -1.9816 0.7693 View CSV PDB
4.5 -2.0324 0.7749 View CSV PDB
5.0 -2.0962 0.7912 View CSV PDB
5.5 -2.1542 0.8333 View CSV PDB
6.0 -2.1849 0.9173 View CSV PDB
6.5 -2.177 1.034 View CSV PDB
7.0 -2.1339 1.1486 View CSV PDB
7.5 -2.068 1.242 View CSV PDB
8.0 -1.9913 1.3195 View CSV PDB
8.5 -1.9109 1.3898 View CSV PDB
9.0 -1.831 1.457 View CSV PDB