Project name: c50b6eaca40b46c

Status: done

Started: 2025-12-26 05:02:04
Chain sequence(s) A: HMGVPMESKSLVGQQAVAGTDLRPSGKIMVDGMSYDAVSEGGVFIAKGSTVQIVKYELGQVYVSK
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                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c50b6eaca40b46c/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)
Show buried residues
Minimal score value
-2.7533
Maximal score value
1.6362
Average score
-0.7629
Total score value
-49.5853
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 -0.3797
2 M A 0.8466
3 G A 0.7341
4 V A 1.6362
5 P A 0.1710
6 M A -0.0621
7 E A -1.5514
8 S A -1.4345
9 K A -1.9812
10 S A -1.2220
11 L A 0.0000
12 V A -0.5930
13 G A -1.0373
14 Q A -1.1135
15 Q A -1.7731
16 A A 0.0000
17 V A -0.1263
18 A A 0.0000
19 G A -1.0054
20 T A -2.0644
21 D A -2.7533
22 L A 0.0000
23 R A -1.9526
24 P A -1.4386
25 S A -1.5216
26 G A -1.9661
27 K A -1.5813
28 I A 0.0000
29 M A -0.1911
30 V A 0.0000
31 D A -1.7505
32 G A -0.8080
33 M A -0.1101
34 S A -0.3644
35 Y A -0.6840
36 D A -1.6579
37 A A 0.0000
38 V A -0.9371
39 S A 0.0000
40 E A -1.3620
41 G A -0.7935
42 G A -0.8746
43 V A -0.0602
44 F A -0.1031
45 I A 0.0000
46 A A -1.3401
47 K A -2.3955
48 G A -1.2355
49 S A -1.0234
50 T A -0.8104
51 V A 0.0000
52 Q A -1.6788
53 I A 0.0000
54 V A -0.7761
55 K A -1.6695
56 Y A -0.8847
57 E A -0.8192
58 L A 0.7279
59 G A -0.3688
60 Q A -1.0594
61 V A 0.0000
62 Y A -0.8217
63 V A 0.0000
64 S A -1.5987
65 K A -1.9654
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 -0.6993 2.642 View CSV PDB
4.5 -0.7676 2.5985 View CSV PDB
5.0 -0.8468 2.5443 View CSV PDB
5.5 -0.9201 2.4949 View CSV PDB
6.0 -0.9679 2.464 View CSV PDB
6.5 -0.9756 2.4539 View CSV PDB
7.0 -0.9453 2.4551 View CSV PDB
7.5 -0.8915 2.4578 View CSV PDB
8.0 -0.8254 2.4592 View CSV PDB
8.5 -0.7493 2.4597 View CSV PDB
9.0 -0.6617 2.4599 View CSV PDB