Project name: 438827cfcf9fee9

Status: done

Started: 2025-12-26 12:03:39
Chain sequence(s) A: HMSDELVLNIGKKIQYYRKKNEITLKKLADLIHATPSLISQIERGKANPSLSTLKSIADVFEIPIGLLFEY
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/438827cfcf9fee9/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)
Show buried residues
Minimal score value
-3.3302
Maximal score value
0.8064
Average score
-1.1689
Total score value
-82.9952
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 -1.3420
2 M A -1.1959
3 S A -1.7844
4 D A -3.0156
5 E A -2.3686
6 L A -1.1559
7 V A 0.0000
8 L A -1.8576
9 N A -1.2064
10 I A 0.0000
11 G A 0.0000
12 K A -1.9833
13 K A -0.9397
14 I A 0.0000
15 Q A -1.7785
16 Y A -1.3939
17 Y A -1.7597
18 R A -2.3285
19 K A -3.3189
20 K A -3.3288
21 N A -2.9416
22 E A -3.3302
23 I A -2.2628
24 T A -1.8332
25 L A -1.4871
26 K A -2.4857
27 K A -2.5802
28 L A 0.0000
29 A A 0.0000
30 D A -2.2674
31 L A -0.6102
32 I A -0.7936
33 H A -1.2780
34 A A -0.9160
35 T A -0.9811
36 P A -1.2242
37 S A -0.4108
38 L A -0.4462
39 I A 0.0000
40 S A -1.1964
41 Q A -2.0042
42 I A 0.0000
43 E A 0.0000
44 R A -2.8181
45 G A -2.7904
46 K A -2.9267
47 A A -2.0750
48 N A -1.8328
49 P A 0.0000
50 S A -0.0337
51 L A 0.8064
52 S A -0.1195
53 T A -0.6369
54 L A 0.0000
55 K A -1.7291
56 S A -1.3005
57 I A 0.0000
58 A A 0.0000
59 D A -2.5263
60 V A -1.0883
61 F A 0.0000
62 E A -2.2173
63 I A -1.1526
64 P A -0.8388
65 I A -0.4723
66 G A -0.2807
67 L A 0.2042
68 L A 0.0000
69 F A 0.4750
70 E A -0.5651
71 Y A 0.7299
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 -1.4066 2.1777 View CSV PDB
4.5 -1.4853 2.0577 View CSV PDB
5.0 -1.5877 1.8829 View CSV PDB
5.5 -1.6861 1.6832 View CSV PDB
6.0 -1.7446 1.4917 View CSV PDB
6.5 -1.7398 1.3411 View CSV PDB
7.0 -1.6793 1.2539 View CSV PDB
7.5 -1.5854 1.2214 View CSV PDB
8.0 -1.475 1.2177 View CSV PDB
8.5 -1.3548 1.225 View CSV PDB
9.0 -1.2244 1.2356 View CSV PDB