Project name: 91b9895046b1d09

Status: done

Started: 2025-12-26 14:11:01
Chain sequence(s) A: HMFFKNYDEQTLLKAIRGLSSEDRYLLELRLEANLSYKDIGELMNMNEAAARKRFQRALEKLNQLLLSE
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                                          (00:03:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/91b9895046b1d09/tmp/folded.pdb                (00:03:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:41)
Show buried residues
Minimal score value
-3.9974
Maximal score value
0.6215
Average score
-1.4955
Total score value
-103.1899
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 -0.3195
2 M A 0.5753
3 F A 0.6215
4 F A -0.4009
5 K A -1.9479
6 N A -1.9674
7 Y A -1.7262
8 D A -2.8509
9 E A -3.1780
10 Q A -2.4500
11 T A -2.1446
12 L A -1.6941
13 L A -1.1666
14 K A -2.5098
15 A A 0.0000
16 I A -0.9458
17 R A -2.1422
18 G A -1.5541
19 L A 0.0000
20 S A -1.2033
21 S A -1.2461
22 E A -1.8633
23 D A 0.0000
24 R A -1.4096
25 Y A -0.8872
26 L A 0.0000
27 L A 0.0000
28 E A -2.2229
29 L A -1.1544
30 R A -1.5837
31 L A -0.9611
32 E A -2.2896
33 A A -1.5632
34 N A -1.8406
35 L A -1.1787
36 S A -1.5103
37 Y A -2.4121
38 K A -2.9624
39 D A -2.4106
40 I A 0.0000
41 G A 0.0000
42 E A -2.5414
43 L A -0.1370
44 M A -0.8764
45 N A -1.6862
46 M A -1.6860
47 N A -2.7188
48 E A -3.5041
49 A A -2.2003
50 A A -2.3894
51 A A 0.0000
52 R A -3.9974
53 K A -3.7786
54 R A -3.3451
55 F A 0.0000
56 Q A -3.2413
57 R A -3.4976
58 A A 0.0000
59 L A -1.8170
60 E A -2.7096
61 K A -2.4323
62 L A 0.0000
63 N A -1.1257
64 Q A -1.6844
65 L A -1.3021
66 L A 0.0000
67 L A 0.3185
68 S A -0.6349
69 E A -1.7025
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 -1.6769 1.1811 View CSV PDB
4.5 -1.7957 1.1952 View CSV PDB
5.0 -1.9477 1.2328 View CSV PDB
5.5 -2.1028 1.3144 View CSV PDB
6.0 -2.2253 1.4458 View CSV PDB
6.5 -2.2884 1.6044 View CSV PDB
7.0 -2.2874 1.7633 View CSV PDB
7.5 -2.2378 1.9153 View CSV PDB
8.0 -2.1595 2.0633 View CSV PDB
8.5 -2.0644 2.2092 View CSV PDB
9.0 -1.9588 2.3528 View CSV PDB