Project name: 538b19e2832596

Status: done

Started: 2025-12-26 07:17:12
Chain sequence(s) A: HMEFTIEEKIDYIRELLYLMPKVSFKDVFSHSTTRSEVAVTFLAVLELIKTGFIRVSQEYNFGSIEIFRNR
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/538b19e2832596/tmp/folded.pdb                 (00:02:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:09)
Show buried residues
Minimal score value
-3.119
Maximal score value
1.7419
Average score
-0.7602
Total score value
-53.9736
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 -0.9074
2 M A -0.1796
3 E A -1.4391
4 F A -0.8737
5 T A -0.9473
6 I A -0.7584
7 E A -2.7537
8 E A -2.8917
9 K A 0.0000
10 I A -1.8829
11 D A -3.1190
12 Y A -1.5560
13 I A 0.0000
14 R A -1.6596
15 E A -1.4564
16 L A -0.4491
17 L A 0.0000
18 Y A 1.1397
19 L A 1.7419
20 M A 0.7731
21 P A -0.6300
22 K A -1.4105
23 V A 0.0000
24 S A -1.6982
25 F A 0.0000
26 K A -2.5434
27 D A -2.7269
28 V A 0.0000
29 F A -1.1217
30 S A -1.2062
31 H A -1.3210
32 S A -0.7355
33 T A -0.7255
34 T A -1.1659
35 R A -1.8056
36 S A -0.9009
37 E A -0.3422
38 V A 0.0882
39 A A 0.4514
40 V A 0.0000
41 T A 0.0000
42 F A 1.7038
43 L A 1.5112
44 A A 0.0000
45 V A 0.0000
46 L A 0.1005
47 E A -1.3631
48 L A 0.0000
49 I A -0.7659
50 K A -2.0614
51 T A -1.0666
52 G A -1.2014
53 F A -1.1551
54 I A 0.0000
55 R A -1.9393
56 V A -0.5490
57 S A -0.9958
58 Q A -1.2518
59 E A -1.6860
60 Y A 0.0584
61 N A -0.2484
62 F A 1.2642
63 G A 0.1107
64 S A -0.7034
65 I A -0.6460
66 E A -1.8635
67 I A 0.0000
68 F A 0.0000
69 R A -1.6955
70 N A -2.1297
71 R A -2.3874
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 -0.7642 3.7613 View CSV PDB
4.5 -0.8776 3.7302 View CSV PDB
5.0 -1.0247 3.6813 View CSV PDB
5.5 -1.1793 3.6224 View CSV PDB
6.0 -1.3117 3.5627 View CSV PDB
6.5 -1.3983 3.5119 View CSV PDB
7.0 -1.4339 3.4781 View CSV PDB
7.5 -1.4336 3.4615 View CSV PDB
8.0 -1.4134 3.455 View CSV PDB
8.5 -1.3809 3.4523 View CSV PDB
9.0 -1.3386 3.4501 View CSV PDB