Project name: e2c2688a51714fd

Status: done

Started: 2026-08-19 06:36:40
Chain sequence(s) A: NEALQSLKKEMLSSLEQFMGQVREAEAQGLISSEEAKKILEEISQLKYQLKRATTLSEIQKLIEEFTRLQIEFVRKTLDVTYRLP
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                                          (00:02:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e2c2688a51714fd/tmp/folded.pdb                (00:02:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:20)
Show buried residues
Minimal score value
-4.3013
Maximal score value
0.7046
Average score
-1.597
Total score value
-135.7418
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 N A -2.3185
2 E A -2.7573
3 A A -1.3098
4 L A -1.2731
5 Q A -2.6696
6 S A -2.1694
7 L A -1.1953
8 K A -2.1831
9 K A -3.0340
10 E A -2.7174
11 M A 0.0000
12 L A -1.7502
13 S A -1.9946
14 S A -1.6979
15 L A 0.0000
16 E A -2.4970
17 Q A -2.3325
18 F A 0.0000
19 M A -2.0326
20 G A -2.4370
21 Q A -2.7715
22 V A 0.0000
23 R A -3.5816
24 E A -3.4308
25 A A 0.0000
26 E A -3.1994
27 A A -2.1188
28 Q A -2.2588
29 G A -1.3872
30 L A -0.8661
31 I A 0.0000
32 S A -1.8049
33 S A -2.4620
34 E A -3.3118
35 E A -2.8287
36 A A 0.0000
37 K A -4.3013
38 K A -4.0672
39 I A -2.8659
40 L A -2.8534
41 E A -3.7688
42 E A -3.2370
43 I A 0.0000
44 S A -1.7126
45 Q A -2.0240
46 L A 0.0000
47 K A -1.7164
48 Y A -1.1206
49 Q A -2.1707
50 L A 0.0000
51 K A -2.8681
52 R A -2.9392
53 A A -1.7232
54 T A -1.0745
55 T A -0.4602
56 L A -0.1652
57 S A -1.0278
58 E A -2.2251
59 I A 0.0000
60 Q A -2.3290
61 K A -3.1933
62 L A 0.0000
63 I A -2.0544
64 E A -3.5472
65 E A -2.8986
66 F A 0.0000
67 T A -1.9352
68 R A -2.4553
69 L A -1.6843
70 Q A -1.0417
71 I A -0.3130
72 E A -1.8928
73 F A 0.0000
74 V A 0.3630
75 R A -1.6923
76 K A -1.4951
77 T A -0.2108
78 L A -0.0351
79 D A -1.4305
80 V A -0.2798
81 T A 0.2445
82 Y A 0.7046
83 R A -0.7309
84 L A 0.6963
85 P A 0.1812
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 -1.8318 1.7762 View CSV PDB
4.5 -1.9683 1.7762 View CSV PDB
5.0 -2.1504 1.7762 View CSV PDB
5.5 -2.3427 1.7762 View CSV PDB
6.0 -2.502 1.7762 View CSV PDB
6.5 -2.5898 1.7762 View CSV PDB
7.0 -2.5945 1.7762 View CSV PDB
7.5 -2.5381 1.7761 View CSV PDB
8.0 -2.4503 1.7761 View CSV PDB
8.5 -2.3487 1.7758 View CSV PDB
9.0 -2.2395 1.7749 View CSV PDB