Project name: 636

Status: done

Started: 2026-05-10 08:32:14
Chain sequence(s) A: PSYAALVAGVLATLNLTPAQEAFLLDFFSFPYPDKEAEFIAFLASLPGPIINTSAPAEYAALVEQVSALLLAEAQALAAA
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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2a674ff04701087/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)
Show buried residues
Minimal score value
-2.289
Maximal score value
1.6943
Average score
-0.393
Total score value
-31.4362
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 P A -0.2253
2 S A -0.4737
3 Y A 0.0000
4 A A -0.1840
5 A A -0.1189
6 L A 0.0000
7 V A 0.0000
8 A A -0.1241
9 G A -0.3906
10 V A 0.0000
11 L A 0.0000
12 A A -0.3032
13 T A -0.1296
14 L A -0.4166
15 N A -1.1697
16 L A -0.6681
17 T A -0.5940
18 P A -0.7175
19 A A -0.3467
20 Q A -0.8432
21 E A -1.1814
22 A A -0.6105
23 F A -0.3745
24 L A 0.0000
25 L A -0.2876
26 D A -1.2712
27 F A -0.3013
28 F A 0.0585
29 S A -0.1632
30 F A 0.1723
31 P A 0.0323
32 Y A 0.2317
33 P A -1.0429
34 D A -2.2890
35 K A -2.0911
36 E A -1.2581
37 A A -1.2730
38 E A -1.8523
39 F A -0.2885
40 I A -0.1390
41 A A 0.0942
42 F A 0.8066
43 L A 0.5160
44 A A 0.0000
45 S A 0.1525
46 L A 0.3906
47 P A -0.1411
48 G A 0.3196
49 P A 0.5210
50 I A 1.6943
51 I A 0.4069
52 N A -0.6647
53 T A -0.5018
54 S A -0.5409
55 A A -0.5008
56 P A -0.7522
57 A A -0.8292
58 E A -1.7123
59 Y A -0.8480
60 A A -0.9776
61 A A -0.8577
62 L A -0.7925
63 V A 0.0000
64 E A -1.6523
65 Q A -1.2879
66 V A 0.0000
67 S A 0.0000
68 A A -0.1804
69 L A -0.2979
70 L A 0.0000
71 L A 0.1225
72 A A -0.4925
73 E A -1.0020
74 A A 0.0000
75 Q A -1.0281
76 A A -0.5589
77 L A -0.0404
78 A A -0.1572
79 A A -0.1280
80 A A 0.1180
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 1.0155 3.8837 View CSV PDB
4.5 0.9325 3.8548 View CSV PDB
5.0 0.824 3.8045 View CSV PDB
5.5 0.7072 3.7388 View CSV PDB
6.0 0.5991 3.6687 View CSV PDB
6.5 0.5118 3.605 View CSV PDB
7.0 0.4498 3.5584 View CSV PDB
7.5 0.4088 3.5331 View CSV PDB
8.0 0.3802 3.5227 View CSV PDB
8.5 0.3584 3.519 View CSV PDB
9.0 0.3429 3.5179 View CSV PDB