Project name: 8e4e85de2294c53

Status: done

Started: 2025-12-26 04:59:28
Chain sequence(s) A: HMKKIVERGMTKQEVIEIMGQPKLTSFDAYGDRWEFYKMNVLTGESKRIVVGFDLNGKVVAYNMSYVD
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e4e85de2294c53/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:40)
Show buried residues
Minimal score value
-2.7689
Maximal score value
1.9447
Average score
-0.5859
Total score value
-39.8384
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 -1.1334
2 M A -0.4086
3 K A -1.6131
4 K A -1.6571
5 I A 0.4963
6 V A 0.0000
7 E A -2.4410
8 R A -2.7689
9 G A -2.1056
10 M A -1.8168
11 T A -1.7603
12 K A -1.7976
13 Q A -2.2106
14 E A -2.1792
15 V A 0.0000
16 I A -1.3675
17 E A -2.4160
18 I A -1.0555
19 M A -0.6495
20 G A -1.3701
21 Q A -1.7997
22 P A -1.1841
23 K A -1.7161
24 L A -0.2747
25 T A -0.2623
26 S A -0.0408
27 F A 0.7532
28 D A -0.6222
29 A A 0.3612
30 Y A 1.0169
31 G A 0.0000
32 D A -0.4661
33 R A -1.0329
34 W A 0.0000
35 E A -0.9413
36 F A 0.0000
37 Y A -0.3122
38 K A -0.7522
39 M A 0.5179
40 N A 0.1925
41 V A 1.9168
42 L A 1.9447
43 T A 0.4900
44 G A -0.0949
45 E A -0.9401
46 S A -0.5425
47 K A -0.4943
48 R A -0.5079
49 I A 0.0000
50 V A -0.3744
51 V A 0.0000
52 G A -0.6663
53 F A 0.0000
54 D A -0.1924
55 L A 0.8643
56 N A -0.8799
57 G A -0.9500
58 K A -1.7996
59 V A 0.0000
60 V A -0.8340
61 A A -0.7813
62 Y A -0.4391
63 N A -0.7474
64 M A 0.2183
65 S A 0.1898
66 Y A 0.7595
67 V A 0.1721
68 D A -1.3324
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 -0.5061 3.3422 View CSV PDB
4.5 -0.5847 3.1117 View CSV PDB
5.0 -0.681 2.8602 View CSV PDB
5.5 -0.7733 2.601 View CSV PDB
6.0 -0.8374 2.3823 View CSV PDB
6.5 -0.86 2.3549 View CSV PDB
7.0 -0.8439 2.3412 View CSV PDB
7.5 -0.8022 2.3359 View CSV PDB
8.0 -0.7459 2.3341 View CSV PDB
8.5 -0.6796 2.3335 View CSV PDB
9.0 -0.604 2.3333 View CSV PDB