Project name: 7828eb1ffc80762

Status: done

Started: 2025-12-26 07:27:36
Chain sequence(s) A: HMNDKVNINTSTKEVLTSLSGIGDAKAQNIIDYRNENGLFKSIEDLKNVTGISEKLFEQIKEFIT
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 globular. Max 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                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7828eb1ffc80762/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:55)
Show buried residues
Minimal score value
-4.1517
Maximal score value
0.038
Average score
-1.4226
Total score value
-92.4711
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 -1.0887
2 M A -0.6940
3 N A -2.2046
4 D A -2.5716
5 K A -2.2103
6 V A -1.1275
7 N A -0.9517
8 I A 0.0000
9 N A -0.4265
10 T A -0.1538
11 S A -0.5123
12 T A -0.6784
13 K A -1.6944
14 E A -2.0147
15 V A -0.1339
16 L A 0.0000
17 T A -1.3759
18 S A -0.6815
19 L A 0.0000
20 S A -0.6128
21 G A -1.0675
22 I A 0.0000
23 G A -1.8524
24 D A -2.7217
25 A A -1.5304
26 K A -1.7403
27 A A 0.0000
28 Q A -1.8755
29 N A -1.6308
30 I A 0.0000
31 I A -1.2612
32 D A -2.5395
33 Y A -2.0264
34 R A -1.6682
35 N A -2.7638
36 E A -3.2042
37 N A -2.4789
38 G A -1.4427
39 L A 0.0380
40 F A 0.0000
41 K A -1.7376
42 S A -1.3181
43 I A -1.5783
44 E A -2.9637
45 D A -2.1804
46 L A 0.0000
47 K A -2.8165
48 N A -2.3209
49 V A 0.0000
50 T A -1.0714
51 G A -1.1428
52 I A 0.0000
53 S A -2.3132
54 E A -3.6558
55 K A -3.4366
56 L A -2.5929
57 F A 0.0000
58 E A -4.1517
59 Q A -3.1698
60 I A 0.0000
61 K A -2.4002
62 E A -2.4541
63 F A -1.2085
64 I A 0.0000
65 T A -1.0605
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.0025 0.2965 View CSV PDB
4.5 -1.1365 0.2628 View CSV PDB
5.0 -1.3043 0.2137 View CSV PDB
5.5 -1.4782 0.1596 View CSV PDB
6.0 -1.6266 0.1229 View CSV PDB
6.5 -1.7229 0.1238 View CSV PDB
7.0 -1.7632 0.1664 View CSV PDB
7.5 -1.764 0.2423 View CSV PDB
8.0 -1.7428 0.3395 View CSV PDB
8.5 -1.7064 0.448 View CSV PDB
9.0 -1.6534 0.5635 View CSV PDB