Project name: 4b3c789b6260c02

Status: done

Started: 2025-12-26 14:08:11
Chain sequence(s) A: HMDDFDDIHYKNLNKLLKKLKNKPYSINSVEKILDEIDKITIEDEFKTVKAYSDETIKDNKLDIDFIIEEA
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                                          (00:05:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4b3c789b6260c02/tmp/folded.pdb                (00:05:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:24)
Show buried residues
Minimal score value
-3.8252
Maximal score value
0.8222
Average score
-1.7589
Total score value
-124.8789
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 -1.3260
2 M A -0.6370
3 D A -2.5915
4 D A -2.3554
5 F A -0.7131
6 D A -2.1806
7 D A -1.7962
8 I A 0.1139
9 H A -1.7016
10 Y A -1.1779
11 K A -2.0293
12 N A -2.0341
13 L A 0.0000
14 N A -2.0241
15 K A -2.6373
16 L A -2.1788
17 L A -1.8526
18 K A -3.5290
19 K A -3.4677
20 L A -2.5853
21 K A -3.6728
22 N A -3.5953
23 K A -3.1881
24 P A -1.1666
25 Y A 0.2412
26 S A 0.4817
27 I A 0.8222
28 N A -1.2971
29 S A -1.2303
30 V A 0.0000
31 E A -2.9758
32 K A -3.3707
33 I A 0.0000
34 L A -2.4119
35 D A -3.8252
36 E A -2.8196
37 I A 0.0000
38 D A -2.8184
39 K A -2.8888
40 I A 0.0000
41 T A -1.5981
42 I A -0.5800
43 E A -2.6082
44 D A -2.8205
45 E A -2.1229
46 F A -0.4090
47 K A -1.6568
48 T A -1.3110
49 V A -1.3404
50 K A -2.1376
51 A A -0.7804
52 Y A -0.5389
53 S A -1.4011
54 D A -2.8908
55 E A -2.3457
56 T A -1.3847
57 I A -0.5300
58 K A -2.9310
59 D A -3.2625
60 N A -3.0838
61 K A -3.3417
62 L A -2.1573
63 D A -2.9759
64 I A -1.7778
65 D A -2.3897
66 F A -0.3423
67 I A 0.0435
68 I A -0.0288
69 E A -1.6520
70 E A -2.4532
71 A A -1.6512
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 -1.0642 3.3772 View CSV PDB
4.5 -1.2609 2.8918 View CSV PDB
5.0 -1.5108 2.3423 View CSV PDB
5.5 -1.7598 1.7883 View CSV PDB
6.0 -1.951 1.3917 View CSV PDB
6.5 -2.0546 1.3266 View CSV PDB
7.0 -2.0756 1.3099 View CSV PDB
7.5 -2.0394 1.4198 View CSV PDB
8.0 -1.9696 1.6233 View CSV PDB
8.5 -1.8733 1.8279 View CSV PDB
9.0 -1.744 2.0283 View CSV PDB