Project name: 12e

Status: done

Started: 2026-05-10 14:35:27
Chain sequence(s) A: APLTVADFLELFNLTDDQKAELLALYQSEKIDEKNLAKLASNLEFKQMIESQLENDPNGVELKKLLAETQSEIDAIQQKI
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 partially or entirely disordered. Average 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                                          (00:02:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6181b4af4e4f63d/tmp/folded.pdb                (00:02:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:40)
Show buried residues
Minimal score value
-4.0985
Maximal score value
1.2635
Average score
-1.5855
Total score value
-126.8426
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 0.2993
2 P A 0.4197
3 L A 1.2635
4 T A 0.5177
5 V A -0.1297
6 A A -0.2269
7 D A -0.7437
8 F A 0.2724
9 L A 0.0000
10 E A -1.6848
11 L A 0.3833
12 F A -0.3552
13 N A -1.4384
14 L A 0.0000
15 T A -2.3491
16 D A -3.4644
17 D A -3.3078
18 Q A -2.4905
19 K A -2.3884
20 A A -1.9538
21 E A -2.6011
22 L A 0.0000
23 L A -0.7102
24 A A -1.2229
25 L A -1.5109
26 Y A -2.0940
27 Q A -2.2059
28 S A -2.1046
29 E A -3.3364
30 K A -2.7680
31 I A 0.0000
32 D A -4.0985
33 E A -3.8264
34 K A -3.4742
35 N A -2.6725
36 L A 0.0000
37 A A -1.7968
38 K A -2.0579
39 L A 0.0000
40 A A 0.0000
41 S A -0.4555
42 N A -0.9194
43 L A -0.6472
44 E A -0.8532
45 F A 0.0828
46 K A -0.9125
47 Q A -1.1133
48 M A -0.4851
49 I A 0.0000
50 E A -2.9940
51 S A -2.2321
52 Q A -2.6389
53 L A 0.0000
54 E A -3.9326
55 N A -3.7121
56 D A -3.7250
57 P A -2.8979
58 N A -2.2777
59 G A -1.9474
60 V A -0.3915
61 E A -1.7829
62 L A -1.9744
63 K A -2.5570
64 K A -2.5674
65 L A -1.3012
66 L A 0.0000
67 A A -2.2222
68 E A -3.0220
69 T A 0.0000
70 Q A -2.4107
71 S A -2.4612
72 E A -2.9897
73 I A -2.5677
74 D A -3.4241
75 A A -2.3461
76 I A 0.0000
77 Q A -2.5022
78 Q A -2.6914
79 K A -2.7266
80 I A -1.3861
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.7548 3.1746 View CSV PDB
4.5 -0.9441 3.1008 View CSV PDB
5.0 -1.1876 3.0246 View CSV PDB
5.5 -1.4515 2.9498 View CSV PDB
6.0 -1.6934 2.9174 View CSV PDB
6.5 -1.8761 2.8852 View CSV PDB
7.0 -1.9816 2.8536 View CSV PDB
7.5 -2.0198 2.8239 View CSV PDB
8.0 -2.0125 2.799 View CSV PDB
8.5 -1.971 2.7821 View CSV PDB
9.0 -1.8987 2.7737 View CSV PDB