Project name: 43r

Status: done

Started: 2026-05-10 15:08:13
Chain sequence(s) A: AQPVIDMLELEIAHLEKILLLDNLPAPVKTQLEAALSDMKQALAALKAGNSAEAITLLNAAKASLQKALAASKAANRDDLVITLESEIAIIDLLIAALQA
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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7f8dd7fc30ba2bd/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)
Show buried residues
Minimal score value
-2.6069
Maximal score value
0.7469
Average score
-0.9269
Total score value
-92.6858
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 -1.0462
2 Q A -1.7868
3 P A -1.3365
4 V A 0.0000
5 I A -1.4396
6 D A -1.8350
7 M A -0.4575
8 L A 0.0000
9 E A -1.6707
10 L A 0.0141
11 E A -0.8005
12 I A -1.0680
13 A A -1.1596
14 H A -1.7299
15 L A 0.0000
16 E A -2.0605
17 K A -1.9355
18 I A -0.8452
19 L A 0.0000
20 L A 0.3522
21 L A -0.3596
22 D A -1.6742
23 N A -1.7941
24 L A -0.8049
25 P A -0.7522
26 A A -0.5314
27 P A -0.7268
28 V A 0.0000
29 K A -1.2589
30 T A -1.4157
31 Q A -1.7532
32 L A 0.0000
33 E A -2.3633
34 A A -1.1780
35 A A 0.0000
36 L A -1.4865
37 S A -1.2884
38 D A -1.3202
39 M A 0.0000
40 K A -1.8519
41 Q A -2.0737
42 A A 0.0000
43 L A -1.7435
44 A A -1.4611
45 A A -1.6176
46 L A 0.0000
47 K A -2.1290
48 A A -1.3541
49 G A -1.5131
50 N A -1.6962
51 S A -1.3028
52 A A -1.1121
53 E A -2.0006
54 A A 0.0000
55 I A -0.5369
56 T A -0.6501
57 L A -0.8425
58 L A 0.0000
59 N A -0.9837
60 A A -0.4605
61 A A 0.0000
62 K A -1.3860
63 A A -1.0664
64 S A -1.4579
65 L A 0.0000
66 Q A -1.9901
67 K A -2.4232
68 A A 0.0000
69 L A 0.0000
70 A A -1.4087
71 A A -1.4075
72 S A 0.0000
73 K A -2.5715
74 A A -1.3762
75 A A -1.4631
76 N A -2.6069
77 R A -2.2297
78 D A -2.5013
79 D A -1.5723
80 L A 0.0000
81 V A -1.0300
82 I A 0.4571
83 T A -0.1038
84 L A 0.0000
85 E A -1.1646
86 S A -0.5726
87 E A -0.6398
88 I A -0.9209
89 A A -0.5170
90 I A 0.0888
91 I A 0.0000
92 D A -0.9739
93 L A 0.7469
94 L A 0.0000
95 I A -0.1838
96 A A -0.0936
97 A A -0.0215
98 L A -0.2314
99 Q A -0.8123
100 A A -0.4106
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 -0.3655 2.4673 View CSV PDB
4.5 -0.4601 2.2819 View CSV PDB
5.0 -0.5762 2.0763 View CSV PDB
5.5 -0.6943 1.8629 View CSV PDB
6.0 -0.7931 1.6469 View CSV PDB
6.5 -0.857 1.4643 View CSV PDB
7.0 -0.8816 1.4425 View CSV PDB
7.5 -0.874 1.5741 View CSV PDB
8.0 -0.8447 1.71 View CSV PDB
8.5 -0.7983 1.8469 View CSV PDB
9.0 -0.7348 1.9827 View CSV PDB