Project name: e585ea34a2a144c

Status: done

Started: 2026-03-13 23:13:45
Chain sequence(s) A: MELKNSISDYTETEFKKIIEDIINCEGDEKKQDDNLEHFISVTEHPSGSDLIYYPEGNNDGSPEAVIKEIKEWRAANGKSGFKQG
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                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e585ea34a2a144c/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)
Show buried residues
Minimal score value
-4.8536
Maximal score value
1.3358
Average score
-1.3841
Total score value
-117.6488
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 M A 0.3508
2 E A -1.0796
3 L A -0.2623
4 K A -1.5783
5 N A -2.0292
6 S A -1.5117
7 I A 0.0000
8 S A -1.9022
9 D A -2.2725
10 Y A 0.0000
11 T A -2.2005
12 E A -2.3558
13 T A -1.9162
14 E A -2.4811
15 F A 0.0000
16 K A -2.3244
17 K A -2.7541
18 I A 0.0000
19 I A 0.0000
20 E A -2.0141
21 D A 0.0000
22 I A 0.0000
23 I A 0.0653
24 N A -1.1678
25 C A -1.4371
26 E A -2.9025
27 G A -3.6855
28 D A -4.3654
29 E A -4.7502
30 K A -4.8536
31 K A -4.2851
32 Q A -3.9685
33 D A -4.7203
34 D A -4.4356
35 N A 0.0000
36 L A -2.0573
37 E A -2.4220
38 H A -1.5307
39 F A 0.0000
40 I A -0.0481
41 S A -0.8182
42 V A 0.0000
43 T A 0.0000
44 E A -1.3535
45 H A 0.0000
46 P A -0.6184
47 S A -0.3991
48 G A 0.0000
49 S A 0.1286
50 D A -0.2577
51 L A 0.0000
52 I A 0.6867
53 Y A 1.3358
54 Y A 1.0057
55 P A -0.8869
56 E A -2.4801
57 G A -2.3085
58 N A -2.3781
59 N A 0.0000
60 D A -2.5457
61 G A -1.8170
62 S A -1.3501
63 P A -1.3239
64 E A -2.0633
65 A A 0.0000
66 V A 0.0000
67 I A 0.0000
68 K A -1.9452
69 E A -1.8035
70 I A 0.0000
71 K A -2.0500
72 E A -2.3599
73 W A -1.6456
74 R A 0.0000
75 A A -1.5096
76 A A -1.3298
77 N A -1.9419
78 G A -1.5608
79 K A -1.8168
80 S A -1.2839
81 G A -1.7235
82 F A 0.0000
83 K A -2.6975
84 Q A -2.2342
85 G A -1.4073
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 -0.6073 2.4646 View CSV PDB
4.5 -0.7687 2.3344 View CSV PDB
5.0 -0.9728 2.1754 View CSV PDB
5.5 -1.1865 2.0057 View CSV PDB
6.0 -1.3753 1.8382 View CSV PDB
6.5 -1.5086 1.6823 View CSV PDB
7.0 -1.5786 1.541 View CSV PDB
7.5 -1.6043 1.4103 View CSV PDB
8.0 -1.6068 1.2874 View CSV PDB
8.5 -1.5947 1.1751 View CSV PDB
9.0 -1.5654 1.079 View CSV PDB