Project name: f5a4f2a96a37e7b

Status: done

Started: 2026-03-13 22:54:43
Chain sequence(s) A: ELKHSISDYTEAEFLEFVKKICRAEGATEEDDNKLVREFERLTEHPDGSDLIYYPRDDREDSPEGIVKEIKEWRAANGKSGFKQG
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f5a4f2a96a37e7b/tmp/folded.pdb                (00:02:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:33)
Show buried residues
Minimal score value
-4.4851
Maximal score value
0.3152
Average score
-1.7993
Total score value
-152.9445
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
2 E A -1.2057
3 L A 0.0110
4 K A -1.0084
5 H A -1.1620
6 S A -1.0120
7 I A 0.0000
8 S A -1.3331
9 D A -1.7581
10 Y A -1.7770
11 T A -2.0986
12 E A -2.4535
13 A A -1.9781
14 E A -2.6583
15 F A 0.0000
16 L A -2.2322
17 E A -3.0804
18 F A 0.0000
19 V A 0.0000
20 K A -2.4231
21 K A -2.7388
22 I A 0.0000
23 C A -1.4436
24 R A -2.5433
25 A A -2.0451
26 E A -3.2140
27 G A -2.2744
28 A A -1.7257
29 T A -2.2309
30 E A -3.7559
31 E A -4.0397
32 D A -3.6056
33 D A -3.6582
34 N A -3.3804
35 K A -3.8107
36 L A -2.4306
37 V A 0.0000
38 R A -3.5809
39 E A -3.0101
40 F A 0.0000
41 E A -2.9555
42 R A -3.3080
43 L A -1.9004
44 T A 0.0000
45 E A -3.1838
46 H A 0.0000
47 P A -1.8865
48 D A -2.3189
49 G A 0.0000
50 S A -1.1432
51 D A -1.1548
52 L A 0.0000
53 I A -0.1784
54 Y A 0.3152
55 Y A 0.0992
56 P A -2.2514
57 R A -4.0011
58 D A -4.2084
59 D A -4.1439
60 R A -4.2050
61 E A -4.4851
62 D A -3.7072
63 S A -2.2909
64 P A -2.0348
65 E A -2.8365
66 G A 0.0000
67 I A 0.0000
68 V A 0.0000
69 K A -2.3348
70 E A 0.0000
71 I A 0.0000
72 K A -2.2181
73 E A -2.3646
74 W A -1.3845
75 R A 0.0000
76 A A -1.3220
77 A A -1.1624
78 N A -1.7229
79 G A -1.3011
80 K A -1.6306
81 S A -1.2420
82 G A -1.2721
83 F A -1.4669
84 K A -2.2862
85 Q A -2.1680
86 G A -1.6315
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 -1.2952 1.6067 View CSV PDB
4.5 -1.4818 1.4202 View CSV PDB
5.0 -1.7226 1.2047 View CSV PDB
5.5 -1.9775 0.9777 View CSV PDB
6.0 -2.2062 0.7991 View CSV PDB
6.5 -2.3769 0.6214 View CSV PDB
7.0 -2.4785 0.4442 View CSV PDB
7.5 -2.5276 0.2691 View CSV PDB
8.0 -2.5474 0.101 View CSV PDB
8.5 -2.5481 0.0112 View CSV PDB
9.0 -2.5276 0.0741 View CSV PDB