Project name: ca1839f5997e8c1

Status: done

Started: 2025-12-26 07:22:51
Chain sequence(s) A: HMVNFDVAVQVNGRLRGVVQVDGEVDQVGVEAQARILPKVNQALNGRVVRKMIYIPGRLLNFVTYG
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 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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ca1839f5997e8c1/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)
Show buried residues
Minimal score value
-3.2293
Maximal score value
1.058
Average score
-0.618
Total score value
-40.7901
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 -0.1381
2 M A 0.6572
3 V A 0.9726
4 N A -1.1226
5 F A -0.9581
6 D A -1.8202
7 V A 0.0000
8 A A -0.0469
9 V A 0.0000
10 Q A -0.5853
11 V A 0.0000
12 N A -0.9993
13 G A -1.4378
14 R A -1.8842
15 L A -0.2038
16 R A -1.1376
17 G A 0.1142
18 V A 0.9655
19 V A 0.0000
20 Q A -1.8200
21 V A 0.0000
22 D A -1.7318
23 G A -1.6577
24 E A -2.3870
25 V A -1.7584
26 D A -1.8091
27 Q A -0.2028
28 V A 0.9468
29 G A -0.1937
30 V A 0.0000
31 E A -0.0239
32 A A 0.2474
33 Q A 0.1107
34 A A 0.0000
35 R A -0.8385
36 I A 0.9115
37 L A -0.1921
38 P A -1.4346
39 K A -2.5775
40 V A 0.0000
41 N A -2.8165
42 Q A -3.2293
43 A A 0.0000
44 L A -1.9705
45 N A -2.6389
46 G A -1.7287
47 R A -1.5713
48 V A 0.4748
49 V A -0.2793
50 R A -1.7384
51 K A -1.5419
52 M A -0.2409
53 I A 1.0580
54 Y A 0.6774
55 I A 0.5374
56 P A -0.7768
57 G A -1.5073
58 R A -1.3524
59 L A 0.1525
60 L A 0.0000
61 N A -0.1075
62 F A 0.0000
63 V A -0.4806
64 T A 0.0000
65 Y A 0.4319
66 G A -0.1067
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 -0.4904 1.7768 View CSV PDB
4.5 -0.5421 1.7714 View CSV PDB
5.0 -0.601 1.7648 View CSV PDB
5.5 -0.6597 1.7598 View CSV PDB
6.0 -0.7091 1.7617 View CSV PDB
6.5 -0.7431 1.779 View CSV PDB
7.0 -0.7609 1.8173 View CSV PDB
7.5 -0.7654 1.8722 View CSV PDB
8.0 -0.7595 1.9353 View CSV PDB
8.5 -0.7422 2.0087 View CSV PDB
9.0 -0.7117 2.1166 View CSV PDB