Project name: 1cfd5c2d524bc8f

Status: done

Started: 2025-12-26 14:13:34
Chain sequence(s) A: HMPEEKDAIVEFLTSGLFKGIGEKKAKAIVDVLGKDTLQIILENPDNLILIPGITKTNIDTLHNKLKEYES
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1cfd5c2d524bc8f/tmp/folded.pdb                (00:03:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:08)
Show buried residues
Minimal score value
-4.4432
Maximal score value
2.1148
Average score
-1.5434
Total score value
-109.5835
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 -1.2789
2 M A -1.1015
3 P A -2.2262
4 E A -3.7443
5 E A -3.7121
6 K A -4.4432
7 D A -3.8031
8 A A -2.7246
9 I A 0.0000
10 V A 0.0000
11 E A -2.9718
12 F A -1.0650
13 L A 0.0000
14 T A -1.9860
15 S A -1.0919
16 G A -0.9910
17 L A -0.2395
18 F A 0.0000
19 K A -2.0435
20 G A -1.5790
21 I A 0.0000
22 G A -2.5946
23 E A -3.6666
24 K A -3.3709
25 K A -2.6537
26 A A 0.0000
27 K A -3.8272
28 A A -1.9864
29 I A 0.0000
30 V A 0.0000
31 D A -2.0348
32 V A 0.0999
33 L A -0.8293
34 G A -2.2810
35 K A -4.0503
36 D A -3.2279
37 T A 0.0000
38 L A 0.0000
39 Q A -2.1207
40 I A -2.0117
41 I A 0.0000
42 L A -2.1471
43 E A -2.8060
44 N A -2.6086
45 P A -2.2982
46 D A -2.2140
47 N A -0.6113
48 L A 0.0000
49 I A 1.4835
50 L A 2.1148
51 I A 0.0000
52 P A 0.1949
53 G A -0.5475
54 I A 0.0000
55 T A -0.9096
56 K A -2.1955
57 T A -1.7906
58 N A 0.0000
59 I A 0.0000
60 D A -2.8862
61 T A -2.1644
62 L A 0.0000
63 H A -2.5076
64 N A -2.5836
65 K A -2.6318
66 L A 0.0000
67 K A -3.4792
68 E A -3.2232
69 Y A -1.7041
70 E A -2.7245
71 S A -1.7869
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 -1.199 3.6515 View CSV PDB
4.5 -1.3521 3.5904 View CSV PDB
5.0 -1.5426 3.5247 View CSV PDB
5.5 -1.7376 3.4574 View CSV PDB
6.0 -1.8977 3.3896 View CSV PDB
6.5 -1.9919 3.3219 View CSV PDB
7.0 -2.0154 3.2547 View CSV PDB
7.5 -1.9879 3.1894 View CSV PDB
8.0 -1.9305 3.1292 View CSV PDB
8.5 -1.8508 3.0808 View CSV PDB
9.0 -1.7471 3.0505 View CSV PDB