Project name: 390

Status: done

Started: 2026-05-09 19:11:55
Chain sequence(s) A: AAAVAAITADLEAKLTALGVSAANAKAAAEDVQKMAEFAAKYYGLDEVQTAQLLAANLLAKVQQAKAEGKELNADVLADLGAEAFGETLRTLGVTIENAA
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.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3114cb6d059682e/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)
Show buried residues
Minimal score value
-3.8692
Maximal score value
0.935
Average score
-1.0988
Total score value
-109.8844
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 -0.1442
2 A A 0.2460
3 A A 0.0083
4 V A 0.0000
5 A A -0.2423
6 A A -0.4125
7 I A -0.6419
8 T A -1.5503
9 A A -1.4138
10 D A -2.1368
11 L A 0.0000
12 E A -2.0157
13 A A -1.5322
14 K A -1.6446
15 L A 0.0000
16 T A -1.0198
17 A A -0.4794
18 L A -0.7096
19 G A -0.6766
20 V A 0.0000
21 S A -0.5930
22 A A -0.6105
23 A A -0.6482
24 N A -1.0848
25 A A 0.0000
26 K A -1.9715
27 A A -1.4133
28 A A 0.0000
29 A A 0.0000
30 E A -2.5581
31 D A -2.4182
32 V A 0.0000
33 Q A -2.5820
34 K A -2.7584
35 M A 0.0000
36 A A 0.0000
37 E A -2.3008
38 F A -0.0695
39 A A 0.0000
40 A A -1.4618
41 K A -1.2431
42 Y A 0.9350
43 Y A 0.6165
44 G A -0.6098
45 L A -1.0675
46 D A -2.6460
47 E A -2.5983
48 V A -1.1805
49 Q A -1.5724
50 T A 0.0000
51 A A 0.0000
52 Q A -1.2145
53 L A -0.4175
54 L A 0.0000
55 A A 0.0000
56 A A -0.1927
57 N A -0.8573
58 L A 0.0000
59 L A -0.6129
60 A A -0.9909
61 K A -1.7867
62 V A 0.0000
63 Q A -2.3438
64 Q A -3.0346
65 A A 0.0000
66 K A -3.7500
67 A A -2.6921
68 E A -3.6549
69 G A -3.2061
70 K A -3.8692
71 E A -3.4148
72 L A -2.1308
73 N A -1.6516
74 A A -1.4539
75 D A -2.4278
76 V A -1.9043
77 L A 0.0000
78 A A -1.7884
79 D A -2.5530
80 L A 0.0000
81 G A 0.0000
82 A A -1.6229
83 E A -2.6409
84 A A 0.0000
85 F A -1.1395
86 G A -1.4235
87 E A -2.2365
88 T A 0.0000
89 L A 0.0000
90 R A -2.1659
91 T A -1.1737
92 L A -0.8308
93 G A -0.5483
94 V A -0.4528
95 T A -0.5462
96 I A -0.0578
97 E A -1.8891
98 N A -1.8033
99 A A -0.8167
100 A A -0.3871
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 -0.438 1.6955 View CSV PDB
4.5 -0.5528 1.6955 View CSV PDB
5.0 -0.6958 1.6955 View CSV PDB
5.5 -0.8434 1.6955 View CSV PDB
6.0 -0.9694 1.6955 View CSV PDB
6.5 -1.0514 1.6955 View CSV PDB
7.0 -1.0835 1.6955 View CSV PDB
7.5 -1.079 1.6955 View CSV PDB
8.0 -1.0533 1.6955 View CSV PDB
8.5 -1.0122 1.6955 View CSV PDB
9.0 -0.9551 1.899 View CSV PDB