Project name: 254

Status: done

Started: 2026-05-09 17:27:47
Chain sequence(s) A: AAQAAIDALLAQLGAAIAAQDLAAADALLGQLEAALFPVENGEQSTVPACSAASLATLLGLLEQLEALAAAQKQDALAFRAEGLRKGLEA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/25be2a83231c46b/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)
Show buried residues
Minimal score value
-3.1218
Maximal score value
1.5775
Average score
-0.7775
Total score value
-69.972
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 A A -0.1844
2 A A -0.2698
3 Q A -0.6989
4 A A -0.5992
5 A A -0.4603
6 I A 0.0000
7 D A -1.6617
8 A A -0.8845
9 L A -0.7305
10 L A 0.0000
11 A A -0.7131
12 Q A -1.0377
13 L A 0.0000
14 G A -0.4573
15 A A -0.5489
16 A A 0.0000
17 I A -0.7958
18 A A -0.5627
19 A A -0.7393
20 Q A -1.5978
21 D A -1.5001
22 L A -0.9339
23 A A -0.5061
24 A A -0.6710
25 A A 0.0000
26 D A -0.9979
27 A A -0.4726
28 L A -0.5710
29 L A 0.0000
30 G A -0.8886
31 Q A -1.0430
32 L A 0.0000
33 E A -0.6800
34 A A -0.3398
35 A A -0.1811
36 L A 0.0000
37 F A 0.0000
38 P A -0.7031
39 V A -0.7462
40 E A -2.7040
41 N A -2.7186
42 G A -2.3262
43 E A -3.1218
44 Q A -2.0704
45 S A -0.6292
46 T A 0.1983
47 V A 1.5775
48 P A 0.7156
49 A A 0.4363
50 C A 0.1373
51 S A -0.1594
52 A A 0.1915
53 A A 0.0089
54 S A 0.0000
55 L A 0.3185
56 A A 0.1107
57 T A -0.1924
58 L A 0.0000
59 L A -0.7057
60 G A -0.7571
61 L A -0.6470
62 L A 0.0000
63 E A -2.2576
64 Q A -1.6042
65 L A 0.0000
66 E A -1.2659
67 A A -1.0280
68 L A -1.1504
69 A A 0.0000
70 A A -1.4114
71 A A -1.2845
72 Q A -2.3309
73 K A -3.0179
74 Q A -2.4032
75 D A -2.3805
76 A A -0.8163
77 L A -0.7682
78 A A 0.0000
79 F A 0.6924
80 R A -0.4276
81 A A 0.0000
82 E A -1.0930
83 G A -1.0515
84 L A -1.0671
85 R A -1.7816
86 K A -2.6001
87 G A -1.7607
88 L A -1.0535
89 E A -2.3134
90 A A -1.2834
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 0.2595 3.4712 View CSV PDB
4.5 0.1701 3.3126 View CSV PDB
5.0 0.0587 3.1346 View CSV PDB
5.5 -0.0603 2.9524 View CSV PDB
6.0 -0.1713 2.7779 View CSV PDB
6.5 -0.261 2.6196 View CSV PDB
7.0 -0.322 2.4801 View CSV PDB
7.5 -0.3589 2.3559 View CSV PDB
8.0 -0.3802 2.2467 View CSV PDB
8.5 -0.3882 2.1609 View CSV PDB
9.0 -0.3815 2.1083 View CSV PDB