Project name: 7398bd90afd039

Status: done

Started: 2026-03-14 13:32:20
Chain sequence(s) A: MELKHSISDYTEAEFLQLVTTICNADTSSEEELVKLVTHFEEMTEHPSGSDLIYYPKEGDDDSPSGIVNTVKQWRAANGKSGFKQG
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7398bd90afd039/tmp/folded.pdb                 (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)
Show buried residues
Minimal score value
-3.9788
Maximal score value
0.9432
Average score
-1.2774
Total score value
-109.8526
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 M A 0.0259
2 E A -1.1734
3 L A -0.5432
4 K A -1.2149
5 H A -1.5042
6 S A -1.3490
7 I A 0.0000
8 S A -1.6580
9 D A -2.0099
10 Y A 0.0000
11 T A -2.0568
12 E A -2.3035
13 A A -1.2497
14 E A -1.7233
15 F A 0.0000
16 L A -0.8055
17 Q A -1.2407
18 L A 0.0000
19 V A 0.0000
20 T A -0.9526
21 T A -1.0353
22 I A 0.0000
23 C A -0.7373
24 N A -1.7044
25 A A -1.4745
26 D A -2.4390
27 T A -1.7074
28 S A -1.3699
29 S A -1.9557
30 E A -2.7826
31 E A -2.6957
32 E A -2.1611
33 L A -1.2734
34 V A -0.0187
35 K A -1.3191
36 L A 0.0000
37 V A -0.2412
38 T A -0.7212
39 H A -1.1672
40 F A 0.0000
41 E A -2.1365
42 E A -2.7379
43 M A 0.0000
44 T A 0.0000
45 E A -2.2203
46 H A -1.5099
47 P A -0.8802
48 S A -0.7019
49 G A -1.1960
50 S A -0.2198
51 D A -0.4838
52 L A -0.7158
53 I A 0.3821
54 Y A 0.9432
55 Y A 0.3822
56 P A -1.8907
57 K A -3.3407
58 E A -3.5327
59 G A -3.1088
60 D A -3.7954
61 D A -3.9788
62 D A -3.1839
63 S A -1.7412
64 P A -1.0703
65 S A -1.1384
66 G A 0.0000
67 I A 0.0000
68 V A 0.0000
69 N A -1.7146
70 T A -1.6079
71 V A 0.0000
72 K A -1.8846
73 Q A -1.9516
74 W A -1.4069
75 R A 0.0000
76 A A -1.3531
77 A A -1.1583
78 N A -1.8243
79 G A -1.4283
80 K A -1.7967
81 S A -1.1767
82 G A -1.5648
83 F A -1.7991
84 K A -2.7654
85 Q A -2.4099
86 G A -1.5724
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6207 1.8345 View CSV PDB
4.5 -0.7721 1.7131 View CSV PDB
5.0 -0.9612 1.5702 View CSV PDB
5.5 -1.1581 1.4217 View CSV PDB
6.0 -1.3324 1.2786 View CSV PDB
6.5 -1.4591 1.1485 View CSV PDB
7.0 -1.533 1.0318 View CSV PDB
7.5 -1.5698 0.924 View CSV PDB
8.0 -1.585 0.8239 View CSV PDB
8.5 -1.5837 0.7374 View CSV PDB
9.0 -1.5647 0.6767 View CSV PDB