Project name: f99bff366d44d1a

Status: done

Started: 2025-12-26 14:20:14
Chain sequence(s) A: HMEPDPIEAIQHRMEALGMSRKDLEPMIGGRNRVSEVLSRKRPLTIHMIRRLSESMHIPAGILIRAYET
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f99bff366d44d1a/tmp/folded.pdb                (00:03:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:56)
Show buried residues
Minimal score value
-4.1203
Maximal score value
1.9194
Average score
-1.3171
Total score value
-90.8796
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 -0.9974
2 M A -0.3812
3 E A -1.6804
4 P A -1.5237
5 D A -1.1951
6 P A 0.0000
7 I A 0.0000
8 E A -2.4704
9 A A -1.8283
10 I A 0.0000
11 Q A -2.5273
12 H A -2.6101
13 R A -1.9922
14 M A 0.0000
15 E A -2.3076
16 A A -1.0256
17 L A -0.1466
18 G A -0.8606
19 M A -1.3835
20 S A -2.1976
21 R A -3.5966
22 K A -3.8880
23 D A -2.9941
24 L A 0.0000
25 E A -3.0998
26 P A -1.5391
27 M A 0.0000
28 I A 0.0000
29 G A -1.8402
30 G A -2.8496
31 R A -4.1203
32 N A -2.9944
33 R A -2.9307
34 V A 0.0000
35 S A -2.6013
36 E A -2.4371
37 V A 0.0000
38 L A -1.5013
39 S A -1.3020
40 R A -2.1286
41 K A -2.8838
42 R A -2.2253
43 P A -0.8551
44 L A 0.0537
45 T A 0.3537
46 I A 1.1216
47 H A -1.0881
48 M A 0.0000
49 I A 0.0000
50 R A -2.9716
51 R A -3.5359
52 L A 0.0000
53 S A -2.7462
54 E A -3.4020
55 S A -2.2053
56 M A 0.0000
57 H A -2.1655
58 I A 0.0000
59 P A -0.7661
60 A A -0.4665
61 G A 0.1769
62 I A 0.1033
63 L A 0.0000
64 I A 1.9194
65 R A 0.4426
66 A A 0.0684
67 Y A -0.6573
68 E A -2.2304
69 T A -1.9694
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 -1.5709 3.4494 View CSV PDB
4.5 -1.6411 3.4432 View CSV PDB
5.0 -1.7328 3.4366 View CSV PDB
5.5 -1.8232 3.43 View CSV PDB
6.0 -1.8916 3.4234 View CSV PDB
6.5 -1.9288 3.4168 View CSV PDB
7.0 -1.9346 3.4104 View CSV PDB
7.5 -1.9165 3.4043 View CSV PDB
8.0 -1.8844 3.399 View CSV PDB
8.5 -1.8446 3.3953 View CSV PDB
9.0 -1.7995 3.3934 View CSV PDB