Project name: bd5af37d49eff51

Status: done

Started: 2025-12-26 04:57:56
Chain sequence(s) A: HMVFLSDMQKALLQNLDDMPQSLEMIKERMLLNNKEALSTTELMGQLVKLSLTGYVKQIGNSYFVRETF
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 partially or entirely disordered. Average 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                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bd5af37d49eff51/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)
Show buried residues
Minimal score value
-2.4555
Maximal score value
1.9418
Average score
-0.6284
Total score value
-43.3581
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 -0.1102
2 M A 1.3250
3 V A 1.6200
4 F A 1.9418
5 L A 0.2610
6 S A -0.8438
7 D A -2.1452
8 M A -1.6531
9 Q A -1.5761
10 K A -2.4173
11 A A -2.1038
12 L A 0.0000
13 L A 0.0000
14 Q A -2.0941
15 N A 0.0000
16 L A 0.0000
17 D A -1.9079
18 D A -2.4555
19 M A -0.7146
20 P A -0.3245
21 Q A 0.0000
22 S A -0.2275
23 L A -0.8312
24 E A -2.2181
25 M A -1.1413
26 I A 0.0000
27 K A -1.5495
28 E A -2.2659
29 R A -1.5473
30 M A 0.0000
31 L A -0.4720
32 L A -0.0034
33 N A -1.5978
34 N A -1.8842
35 K A -2.0418
36 E A -1.6736
37 A A -0.8090
38 L A -0.8106
39 S A -0.6847
40 T A -0.7975
41 T A -0.7530
42 E A -1.4002
43 L A 0.0000
44 M A -0.3126
45 G A -0.7198
46 Q A -0.7873
47 L A 0.0000
48 V A 0.0620
49 K A -0.4488
50 L A 0.0000
51 S A -0.1484
52 L A 1.1319
53 T A 0.3836
54 G A 0.0615
55 Y A -0.1424
56 V A 0.0000
57 K A -1.3553
58 Q A -0.9172
59 I A 0.0818
60 G A -0.7359
61 N A -1.2504
62 S A -0.5364
63 Y A 0.2883
64 F A 0.0000
65 V A 0.0000
66 R A -2.1900
67 E A -1.3872
68 T A -0.1504
69 F A 1.6218
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.3641 3.9807 View CSV PDB
4.5 -0.4666 3.9404 View CSV PDB
5.0 -0.5877 3.8903 View CSV PDB
5.5 -0.7051 3.8386 View CSV PDB
6.0 -0.7949 3.7932 View CSV PDB
6.5 -0.8381 3.7618 View CSV PDB
7.0 -0.8354 3.7749 View CSV PDB
7.5 -0.8039 3.7908 View CSV PDB
8.0 -0.7571 3.8082 View CSV PDB
8.5 -0.6982 3.8351 View CSV PDB
9.0 -0.627 3.8749 View CSV PDB