Project name: 190

Status: done

Started: 2026-05-07 14:31:52
Chain sequence(s) A: SIPALYAHLLQLVKQEKDAEVKAILATISDAELIGLLQLNFAATPTVDGESTIPADNYALFKLLVEEAEKRQISLAQVLA
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 partially or entirely disordered. Average 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                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/513c20a7ecf4fc4/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues
Minimal score value
-4.1005
Maximal score value
1.6161
Average score
-0.7659
Total score value
-61.275
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 S A -0.0303
2 I A 0.2728
3 P A 0.0759
4 A A 0.0738
5 L A 0.0901
6 Y A 0.0660
7 A A -0.1311
8 H A -0.7313
9 L A 0.0000
10 L A -1.1167
11 Q A -2.0259
12 L A -2.6591
13 V A -2.7923
14 K A -3.2361
15 Q A -3.4639
16 E A -4.1005
17 K A -3.9814
18 D A -3.6982
19 A A -2.3234
20 E A -2.7086
21 V A 0.0000
22 K A -1.9245
23 A A -0.9352
24 I A -0.3534
25 L A 0.0000
26 A A -0.6188
27 T A -0.3095
28 I A 0.0000
29 S A -1.1959
30 D A -2.0256
31 A A -1.0580
32 E A -1.1556
33 L A 0.0000
34 I A -0.2496
35 G A -0.1814
36 L A 0.0000
37 L A 0.0000
38 Q A 0.2931
39 L A 0.4435
40 N A 0.0000
41 F A 0.9560
42 A A 0.2806
43 A A 0.3585
44 T A 0.4484
45 P A -0.1177
46 T A -0.5355
47 V A -0.0032
48 D A -1.7869
49 G A -1.7497
50 E A -2.0885
51 S A -0.8732
52 T A 0.2218
53 I A 1.0603
54 P A 0.4806
55 A A 0.2054
56 D A -0.7175
57 N A 0.0000
58 Y A 0.9474
59 A A -0.3521
60 L A 0.0000
61 F A 0.2702
62 K A -0.9251
63 L A -1.2326
64 L A 0.0000
65 V A -1.3255
66 E A -3.1594
67 E A 0.0000
68 A A 0.0000
69 E A -3.5416
70 K A -3.5811
71 R A -2.9312
72 Q A -2.6239
73 I A -1.5104
74 S A -0.0839
75 L A 1.2826
76 A A 0.8010
77 Q A -0.0119
78 V A 0.0000
79 L A 1.6161
80 A A 0.6381
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0169 2.8795 View CSV PDB
4.5 -0.1192 2.8391 View CSV PDB
5.0 -0.2492 2.8213 View CSV PDB
5.5 -0.386 2.8213 View CSV PDB
6.0 -0.5056 2.8213 View CSV PDB
6.5 -0.5898 2.8213 View CSV PDB
7.0 -0.6321 2.8213 View CSV PDB
7.5 -0.6398 2.8212 View CSV PDB
8.0 -0.6251 2.8212 View CSV PDB
8.5 -0.5942 2.8212 View CSV PDB
9.0 -0.5467 2.821 View CSV PDB