Project name: 3530360e9373756

Status: done

Started: 2025-12-26 11:56:21
Chain sequence(s) A: HMSETPKFPLISNGRINYDVLELIDHEEEWLFKKLNKQGIKSPKEIFLAEYQNKELYLVPYS
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                                          (00:02:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3530360e9373756/tmp/folded.pdb                (00:02:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)
Show buried residues
Minimal score value
-3.4289
Maximal score value
1.9474
Average score
-1.2262
Total score value
-76.0224
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 -0.8233
2 M A 0.0116
3 S A -1.2383
4 E A -2.2234
5 T A -1.6436
6 P A -1.7518
7 K A -2.2548
8 F A -0.4830
9 P A -0.3659
10 L A 0.0000
11 I A 0.0000
12 S A -1.0531
13 N A -1.7162
14 G A -2.2304
15 R A -2.4254
16 I A -1.2519
17 N A -0.8484
18 Y A -0.4552
19 D A -1.5504
20 V A -0.5100
21 L A 0.0000
22 E A -2.3394
23 L A -0.0293
24 I A -0.9361
25 D A -2.3964
26 H A -2.1237
27 E A -2.6823
28 E A -2.2015
29 E A -2.7693
30 W A -2.1579
31 L A 0.0000
32 F A -1.9853
33 K A -3.1796
34 K A -2.5796
35 L A 0.0000
36 N A -3.1147
37 K A -3.4289
38 Q A -2.8264
39 G A -2.4566
40 I A 0.0000
41 K A -2.8755
42 S A -2.0078
43 P A 0.0000
44 K A -2.7940
45 E A -1.8611
46 I A 0.0000
47 F A 0.7380
48 L A 0.6646
49 A A 0.0000
50 E A -0.5158
51 Y A -1.3814
52 Q A -2.3116
53 N A -3.1701
54 K A -3.0042
55 E A -2.9228
56 L A 0.0000
57 Y A 0.3141
58 L A 1.0496
59 V A 1.9474
60 P A 0.8138
61 Y A 0.8822
62 S A 0.4327
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 -0.9493 2.8337 View CSV PDB
4.5 -1.061 2.7982 View CSV PDB
5.0 -1.208 2.7541 View CSV PDB
5.5 -1.3588 2.7087 View CSV PDB
6.0 -1.4722 2.669 View CSV PDB
6.5 -1.5143 2.6416 View CSV PDB
7.0 -1.4822 2.6274 View CSV PDB
7.5 -1.4009 2.6217 View CSV PDB
8.0 -1.2951 2.6197 View CSV PDB
8.5 -1.1777 2.619 View CSV PDB
9.0 -1.0521 2.6184 View CSV PDB