Project name: ee1ccc886d9163b

Status: done

Started: 2025-12-26 14:22:09
Chain sequence(s) A: HMGGIPLAARHEWAELAETVRRHQFAYHVQDSPTVSDGEYDALVRRLSALEEQWPGLRTPDSPTQQVGA
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                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ee1ccc886d9163b/tmp/folded.pdb                (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:13)
Show buried residues
Minimal score value
-3.4415
Maximal score value
0.9423
Average score
-1.186
Total score value
-81.8319
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 -0.6383
2 M A 0.3667
3 G A -0.2479
4 G A -0.1274
5 I A 0.0826
6 P A 0.2961
7 L A 0.8417
8 A A -0.0222
9 A A 0.0000
10 R A -1.3144
11 H A -1.8364
12 E A -2.0987
13 W A -1.8671
14 A A -2.0173
15 E A -2.9489
16 L A 0.0000
17 A A 0.0000
18 E A -2.8592
19 T A -1.7783
20 V A 0.0000
21 R A -1.7683
22 R A -1.9510
23 H A -0.9094
24 Q A -0.4337
25 F A 0.8043
26 A A -0.1830
27 Y A -0.2913
28 H A -0.1272
29 V A 0.9423
30 Q A -0.9543
31 D A -1.7760
32 S A -0.9229
33 P A -0.7543
34 T A -0.7305
35 V A -0.6480
36 S A -1.8751
37 D A -2.9099
38 G A -2.6665
39 E A -3.0590
40 Y A -2.5359
41 D A -3.4415
42 A A -2.6371
43 L A -1.9073
44 V A -1.7682
45 R A -3.0657
46 R A -2.9281
47 L A 0.0000
48 S A -2.0480
49 A A -1.9097
50 L A -1.9433
51 E A 0.0000
52 E A -2.9072
53 Q A -2.1543
54 W A -1.5288
55 P A -1.7474
56 G A -1.5793
57 L A 0.0000
58 R A -2.8510
59 T A -1.8246
60 P A -1.8558
61 D A -2.5187
62 S A 0.0000
63 P A 0.0000
64 T A -1.0993
65 Q A -1.2940
66 Q A -1.0092
67 V A 0.8940
68 G A 0.0387
69 A A 0.1726
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 -0.7751 1.7171 View CSV PDB
4.5 -0.8873 1.6966 View CSV PDB
5.0 -1.0271 1.6765 View CSV PDB
5.5 -1.1722 1.6739 View CSV PDB
6.0 -1.3079 1.6965 View CSV PDB
6.5 -1.4309 1.723 View CSV PDB
7.0 -1.5407 1.7225 View CSV PDB
7.5 -1.6374 1.6909 View CSV PDB
8.0 -1.7232 1.6423 View CSV PDB
8.5 -1.7972 1.5886 View CSV PDB
9.0 -1.8541 1.5375 View CSV PDB