Project name: fcaf3b48bcb9883

Status: done

Started: 2025-12-26 14:01:55
Chain sequence(s) A: HMSEINELVVLGTISGPATIARALIKRQSESSAQIYKIGMDVYGFKLIKIDNAKVYLKKDGKIEIIDMFA
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fcaf3b48bcb9883/tmp/folded.pdb                (00:02:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:42)
Show buried residues
Minimal score value
-2.851
Maximal score value
2.0482
Average score
-0.5224
Total score value
-36.5695
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 -0.7652
2 M A -0.3572
3 S A -1.2871
4 E A -2.4041
5 I A 0.0000
6 N A -2.2314
7 E A -2.6262
8 L A 0.0000
9 V A -0.2359
10 V A 0.0000
11 L A 1.3987
12 G A 0.8896
13 T A 0.4299
14 I A 1.2067
15 S A -0.2952
16 G A -0.0972
17 P A 0.3736
18 A A -0.0409
19 T A 0.5471
20 I A 1.8441
21 A A 0.0000
22 R A 0.1552
23 A A 0.0000
24 L A 0.9327
25 I A 0.0000
26 K A -0.9897
27 R A -2.4122
28 Q A -2.3388
29 S A -1.5597
30 E A -1.5752
31 S A -1.0057
32 S A -1.0247
33 A A -0.5093
34 Q A -0.4661
35 I A 0.7254
36 Y A 0.0000
37 K A -0.9098
38 I A -0.7950
39 G A -1.1404
40 M A -1.0566
41 D A -2.3902
42 V A 0.0000
43 Y A -0.9903
44 G A -1.6206
45 F A 0.0000
46 K A -2.3612
47 L A 0.0000
48 I A -0.9148
49 K A -1.9960
50 I A 0.0000
51 D A -2.4087
52 N A -1.8379
53 A A -0.4564
54 K A -0.7039
55 V A 0.0000
56 Y A 0.1745
57 L A 0.0000
58 K A -2.0085
59 K A -2.6863
60 D A -2.8510
61 G A -2.1387
62 K A -2.1292
63 I A 0.3896
64 E A 0.3431
65 I A 1.7903
66 I A 0.9813
67 D A 0.5457
68 M A 1.3496
69 F A 2.0482
70 A A 0.9225
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 -0.3028 4.7275 View CSV PDB
4.5 -0.3783 4.6944 View CSV PDB
5.0 -0.4639 4.6604 View CSV PDB
5.5 -0.5427 4.6273 View CSV PDB
6.0 -0.595 4.5973 View CSV PDB
6.5 -0.6062 4.5735 View CSV PDB
7.0 -0.579 4.5568 View CSV PDB
7.5 -0.5276 4.5463 View CSV PDB
8.0 -0.4627 4.5421 View CSV PDB
8.5 -0.3861 4.5471 View CSV PDB
9.0 -0.2962 4.5615 View CSV PDB