Project name: cc195e94c7b8b6e

Status: done

Started: 2025-12-26 05:04:15
Chain sequence(s) A: HMVSVDTRLKDLVGKKGFAHTILRPSGKVSIDGDIWDAKANDSYIEKGEKIIVVRQESGQLYVEKD
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.         (00:00:01)
[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                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cc195e94c7b8b6e/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:24)
Show buried residues
Minimal score value
-3.2973
Maximal score value
1.8813
Average score
-1.1282
Total score value
-74.46
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 0.0198
2 M A 1.6514
3 V A 1.8813
4 S A 1.0777
5 V A 0.8353
6 D A -1.7700
7 T A -1.6404
8 R A -2.6090
9 L A 0.0000
10 K A -3.2973
11 D A -3.2168
12 L A 0.0000
13 V A -0.2994
14 G A -0.6684
15 K A -1.4444
16 K A -1.7259
17 G A 0.0000
18 F A -0.3315
19 A A 0.0000
20 H A -1.1169
21 T A -1.4478
22 I A -1.2068
23 L A 0.0000
24 R A -2.1583
25 P A -1.6836
26 S A -1.5688
27 G A -1.7533
28 K A -1.3096
29 V A 0.0000
30 S A -0.6920
31 I A 0.0000
32 D A -2.3040
33 G A -1.4344
34 D A -1.4030
35 I A -0.2341
36 W A -0.9617
37 D A -2.1621
38 A A 0.0000
39 K A -2.0295
40 A A 0.0000
41 N A -2.0682
42 D A -2.5415
43 S A -1.6617
44 Y A -1.1160
45 I A 0.0000
46 E A -2.7048
47 K A -2.5752
48 G A -1.7453
49 E A -2.5643
50 K A -2.2064
51 I A 0.0000
52 I A -1.0061
53 V A 0.0000
54 V A 0.0333
55 R A -0.9369
56 Q A -1.7688
57 E A -2.2540
58 S A -1.3688
59 G A -1.5101
60 Q A -1.9337
61 L A 0.0000
62 Y A -1.0513
63 V A 0.0000
64 E A -2.4470
65 K A -3.1647
66 D A -2.8650
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 -1.0066 1.485 View CSV PDB
4.5 -1.1245 1.2488 View CSV PDB
5.0 -1.2698 0.9907 View CSV PDB
5.5 -1.4179 0.8317 View CSV PDB
6.0 -1.5441 0.8639 View CSV PDB
6.5 -1.6276 0.9912 View CSV PDB
7.0 -1.6648 1.0967 View CSV PDB
7.5 -1.6702 1.1539 View CSV PDB
8.0 -1.6575 1.1769 View CSV PDB
8.5 -1.6291 1.3677 View CSV PDB
9.0 -1.5777 1.6213 View CSV PDB