Project name: e5069002684d56a

Status: done

Started: 2025-12-26 14:22:59
Chain sequence(s) A: HMYLEAILVLSQKTPFVRSVDVGEYLGYSKPSVSRAMGILREENYITVGKDGGLLLTEKGRALA
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e5069002684d56a/tmp/folded.pdb                (00:02:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:59)
Show buried residues
Minimal score value
-3.2956
Maximal score value
0.4243
Average score
-1.0498
Total score value
-67.1853
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 -1.2234
2 M A -0.4174
3 Y A -0.1634
4 L A 0.0000
5 E A -1.5543
6 A A 0.0000
7 I A 0.0000
8 L A -0.5702
9 V A -0.4396
10 L A -0.7413
11 S A -0.8857
12 Q A -1.7342
13 K A -2.0544
14 T A -0.9595
15 P A -0.3571
16 F A -0.0532
17 V A 0.0000
18 R A -1.1691
19 S A -1.0287
20 V A -0.9116
21 D A -1.0138
22 V A 0.0000
23 G A 0.0000
24 E A -1.5380
25 Y A 0.2141
26 L A 0.2319
27 G A -0.5707
28 Y A -0.0812
29 S A -1.0447
30 K A -2.3085
31 P A -1.5727
32 S A -1.2323
33 V A 0.0000
34 S A -1.4040
35 R A -1.9578
36 A A 0.0000
37 M A 0.0000
38 G A -1.2016
39 I A -0.1853
40 L A -1.3254
41 R A -2.8658
42 E A -3.0014
43 E A -2.9489
44 N A -3.2956
45 Y A -2.2729
46 I A 0.0000
47 T A -0.5931
48 V A -0.5133
49 G A -1.3590
50 K A -2.5758
51 D A -2.7231
52 G A -1.5742
53 G A 0.0000
54 L A 0.0000
55 L A 0.4243
56 L A 0.0000
57 T A -2.0157
58 E A -3.0766
59 K A -3.0721
60 G A 0.0000
61 R A -2.7768
62 A A -1.4342
63 L A -0.9083
64 A A -1.3497
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 -1.2433 1.754 View CSV PDB
4.5 -1.3103 1.7555 View CSV PDB
5.0 -1.3967 1.76 View CSV PDB
5.5 -1.485 1.773 View CSV PDB
6.0 -1.5556 1.8052 View CSV PDB
6.5 -1.5923 1.8663 View CSV PDB
7.0 -1.5872 1.9527 View CSV PDB
7.5 -1.5462 2.0524 View CSV PDB
8.0 -1.482 2.1574 View CSV PDB
8.5 -1.4046 2.264 View CSV PDB
9.0 -1.321 2.3704 View CSV PDB