Project name: b7a84ab39cd218e

Status: done

Started: 2026-03-16 05:24:36
Chain sequence(s) A: IDVLLGADDGSLAFVPSEFSISPGEKIVFKNNAGFPHNIVFDEDSIPSGVDASKISMSEEDLLNAKGETFEVALSNKGEYSFYCSPHQGAGMVGKVTVN
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b7a84ab39cd218e/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:26)
Show buried residues
Minimal score value
-3.2538
Maximal score value
0.2097
Average score
-1.1568
Total score value
-114.5183
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 I A -0.6771
2 D A -1.6803
3 V A 0.0000
4 L A -0.3291
5 L A 0.0000
6 G A 0.0000
7 A A -1.3006
8 D A -2.6599
9 D A -2.8440
10 G A -1.7568
11 S A -0.8920
12 L A -0.0204
13 A A 0.2097
14 F A 0.0000
15 V A -0.0284
16 P A -0.4581
17 S A -0.7044
18 E A -1.9717
19 F A -0.8750
20 S A -1.1883
21 I A 0.0000
22 S A -1.6282
23 P A -1.8173
24 G A -1.3354
25 E A -1.5205
26 K A -2.2160
27 I A 0.0000
28 V A -1.4831
29 F A 0.0000
30 K A -1.6570
31 N A 0.0000
32 N A -1.3667
33 A A -1.1831
34 G A -0.7924
35 F A -0.2220
36 P A -0.5356
37 H A 0.0000
38 N A 0.0000
39 I A 0.0000
40 V A 0.0000
41 F A 0.0000
42 D A -2.1401
43 E A -3.2190
44 D A -2.9289
45 S A -2.2056
46 I A -2.1780
47 P A -1.7938
48 S A -1.2599
49 G A -0.8176
50 V A -1.2829
51 D A -2.0111
52 A A -2.0595
53 S A -1.6311
54 K A -2.0905
55 I A 0.0000
56 S A -1.4981
57 M A -1.1360
58 S A -1.8999
59 E A -2.9734
60 E A -3.1132
61 D A -2.3359
62 L A -0.7631
63 L A 0.0000
64 N A -1.5714
65 A A -1.6625
66 K A -2.5030
67 G A -1.9555
68 E A -1.7857
69 T A -1.4818
70 F A -0.8809
71 E A -2.0972
72 V A 0.0000
73 A A -1.5989
74 L A 0.0000
75 S A -1.8032
76 N A -2.7122
77 K A -3.2538
78 G A -2.4492
79 E A -2.7616
80 Y A 0.0000
81 S A -1.5763
82 F A 0.0000
83 Y A -0.2994
84 C A 0.0000
85 S A -1.1711
86 P A -0.9144
87 H A -0.6000
88 Q A -0.9845
89 G A -0.9476
90 A A -0.5110
91 G A -0.4766
92 M A 0.0000
93 V A 0.1996
94 G A 0.0000
95 K A -1.8675
96 V A 0.0000
97 T A -2.1699
98 V A 0.0000
99 N A -2.4114
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 -0.608 1.3852 View CSV PDB
4.5 -0.7283 1.3721 View CSV PDB
5.0 -0.8815 1.3587 View CSV PDB
5.5 -1.0462 1.3537 View CSV PDB
6.0 -1.198 1.369 View CSV PDB
6.5 -1.3138 1.4144 View CSV PDB
7.0 -1.3816 1.4871 View CSV PDB
7.5 -1.4086 1.5749 View CSV PDB
8.0 -1.4087 1.6688 View CSV PDB
8.5 -1.3897 1.7647 View CSV PDB
9.0 -1.3529 1.8605 View CSV PDB