Project name: 306

Status: done

Started: 2026-05-09 17:41:21
Chain sequence(s) A: ATAALTAQVAAAILAGLESVGVAAGRVISVTIDEDGVEHPVTAAQGAAAVAAALVAAAGGDAAAVKALLPGAVAALGKVAGLSAAQTAAAVAAALAAFDA
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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c2cb818079f6ec9/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)
Show buried residues
Minimal score value
-2.6384
Maximal score value
1.2383
Average score
-0.2931
Total score value
-29.3089
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 0.0940
2 T A -0.3191
3 A A 0.0314
4 A A 0.0034
5 L A -0.2521
6 T A -0.0221
7 A A -0.1671
8 Q A -0.7141
9 V A 0.0000
10 A A -0.1145
11 A A -0.0168
12 A A 0.0000
13 I A 0.0000
14 L A -0.2641
15 A A -0.2930
16 G A 0.0000
17 L A 0.0000
18 E A -1.4862
19 S A -0.8917
20 V A -0.6221
21 G A -0.9411
22 V A 0.0000
23 A A -0.7684
24 A A -0.7911
25 G A -0.7531
26 R A -0.7387
27 V A 0.9993
28 I A 0.8118
29 S A 1.2383
30 V A 1.0573
31 T A 0.4053
32 I A 0.5160
33 D A -1.2717
34 E A -2.6384
35 D A -2.5964
36 G A -1.4004
37 V A -0.3944
38 E A -1.1632
39 H A -0.5556
40 P A 0.0827
41 V A 0.0332
42 T A -0.0583
43 A A 0.0000
44 A A -0.6047
45 Q A -1.0071
46 G A 0.0000
47 A A 0.0000
48 A A -0.2445
49 A A -0.0428
50 V A 0.1990
51 A A 0.0000
52 A A 0.2250
53 A A 0.1846
54 L A 0.0000
55 V A 0.0000
56 A A -0.2639
57 A A -0.1259
58 A A -0.5930
59 G A -0.9979
60 G A -1.0881
61 D A -1.9164
62 A A -0.9020
63 A A -0.5453
64 A A -0.5467
65 V A 0.0000
66 K A -0.7850
67 A A 0.1455
68 L A 0.6081
69 L A 0.0000
70 P A 0.0072
71 G A -0.1752
72 A A -0.0695
73 V A 0.0000
74 A A -0.3560
75 A A -0.1930
76 L A 0.0000
77 G A 0.0000
78 K A -1.0059
79 V A 0.8512
80 A A 0.0000
81 G A -0.4641
82 L A -0.5121
83 S A -0.6777
84 A A -0.4439
85 A A -0.1527
86 Q A -0.7567
87 T A 0.0000
88 A A 0.0229
89 A A -0.0134
90 A A 0.0000
91 V A 0.1870
92 A A 0.2268
93 A A -0.0689
94 A A 0.0000
95 L A -0.1704
96 A A -0.3162
97 A A -0.4031
98 F A 0.0000
99 D A -1.8187
100 A A -0.7444
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 0.5199 2.6965 View CSV PDB
4.5 0.4672 2.4221 View CSV PDB
5.0 0.3994 2.0541 View CSV PDB
5.5 0.326 1.7637 View CSV PDB
6.0 0.2578 1.7637 View CSV PDB
6.5 0.2039 1.7637 View CSV PDB
7.0 0.1675 1.7637 View CSV PDB
7.5 0.1445 1.7637 View CSV PDB
8.0 0.1294 1.7637 View CSV PDB
8.5 0.1208 1.8046 View CSV PDB
9.0 0.1207 1.872 View CSV PDB