Project name: 91b51d4a2164f12

Status: done

Started: 2025-12-26 11:53:46
Chain sequence(s) A: HMEDESALSGLIAEIAEKLSAFESEGLSELLDRLAGYSRGGASLAGLADELRELTQDFDFLGASEVLERMG
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                                          (00:02:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/91b51d4a2164f12/tmp/folded.pdb                (00:02:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:53)
Show buried residues
Minimal score value
-4.5436
Maximal score value
1.3036
Average score
-1.5249
Total score value
-108.2694
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 -1.9598
2 M A -1.3628
3 E A -3.0060
4 D A -3.6358
5 E A -3.1890
6 S A -2.0356
7 A A -1.6590
8 L A 0.0000
9 S A -1.2688
10 G A -1.1642
11 L A 0.0000
12 I A -0.8805
13 A A -1.4650
14 E A -2.2030
15 I A 0.0000
16 A A -1.7106
17 E A -2.3346
18 K A -1.6792
19 L A 0.0000
20 S A -0.3419
21 A A -0.0380
22 F A 1.2874
23 E A -0.8203
24 S A -1.4421
25 E A -2.3949
26 G A -2.0388
27 L A 0.0000
28 S A -2.9496
29 E A -3.3231
30 L A -2.5197
31 L A 0.0000
32 D A -3.8844
33 R A -3.2621
34 L A 0.0000
35 A A -1.9655
36 G A -1.4823
37 Y A -1.6526
38 S A -1.6101
39 R A -2.2815
40 G A -1.4412
41 G A -1.2054
42 A A -0.9714
43 S A -0.9145
44 L A 0.0000
45 A A -1.5283
46 G A -1.6191
47 L A -1.5376
48 A A 0.0000
49 D A -3.9929
50 E A -3.6818
51 L A 0.0000
52 R A -4.5436
53 E A -4.2766
54 L A -2.4587
55 T A 0.0000
56 Q A -2.8505
57 D A -2.3615
58 F A 0.2645
59 D A -0.4898
60 F A 0.0000
61 L A 1.3036
62 G A -0.3118
63 A A 0.0000
64 S A -1.3081
65 E A -2.4715
66 V A -1.8532
67 L A 0.0000
68 E A -3.3465
69 R A -3.1674
70 M A -1.7779
71 G A -1.4548
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 -0.7613 4.42 View CSV PDB
4.5 -0.9541 4.2422 View CSV PDB
5.0 -1.2086 4.0078 View CSV PDB
5.5 -1.4895 3.7521 View CSV PDB
6.0 -1.7644 3.5125 View CSV PDB
6.5 -2.0037 3.3267 View CSV PDB
7.0 -2.1866 3.2146 View CSV PDB
7.5 -2.3179 3.1609 View CSV PDB
8.0 -2.4173 3.1394 View CSV PDB
8.5 -2.4952 3.1356 View CSV PDB
9.0 -2.5505 3.1437 View CSV PDB