Project name: 37e

Status: done

Started: 2026-05-10 14:51:43
Chain sequence(s) A: GSGSAQQLLLKIVISDLESAIASAKKEYQVPCEISLNTAINTLKLVLKESSGELEDKVKEALAYSEQALASAKAKQFDDCVAFAEKALAAAKEALALAQA
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                                          (00:02:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dd6c15c28050c88/tmp/folded.pdb                (00:02:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:03)
Show buried residues
Minimal score value
-3.8383
Maximal score value
1.6707
Average score
-1.0907
Total score value
-109.0714
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 G A -0.6524
2 S A -1.0441
3 G A -0.8515
4 S A -0.3691
5 A A -0.1227
6 Q A 0.0000
7 Q A -0.1366
8 L A 0.9798
9 L A 0.9272
10 L A 0.0000
11 K A -0.8343
12 I A 0.4505
13 V A 0.0000
14 I A -0.8170
15 S A -0.8278
16 D A -0.6674
17 L A 0.0000
18 E A -2.0037
19 S A -1.0428
20 A A 0.0000
21 I A -1.6255
22 A A -1.4449
23 S A -1.2048
24 A A 0.0000
25 K A -3.0948
26 K A -2.8882
27 E A -2.9652
28 Y A -0.2702
29 Q A -0.4800
30 V A 1.5600
31 P A 1.1725
32 C A 0.0000
33 E A 0.5623
34 I A 1.6707
35 S A 0.3706
36 L A 0.0000
37 N A -0.6540
38 T A -0.3568
39 A A 0.0000
40 I A 0.0000
41 N A -1.3754
42 T A -0.2943
43 L A 0.0000
44 K A -1.5498
45 L A -0.2454
46 V A 0.0000
47 L A -2.0367
48 K A -2.4381
49 E A -2.6302
50 S A -2.4594
51 S A -2.1442
52 G A -2.1317
53 E A -3.2568
54 L A -2.5869
55 E A -3.4606
56 D A -3.8383
57 K A -3.2988
58 V A 0.0000
59 K A -2.9790
60 E A -2.4469
61 A A 0.0000
62 L A -1.7361
63 A A -1.4143
64 Y A -1.3970
65 S A 0.0000
66 E A -1.9998
67 Q A -1.6767
68 A A 0.0000
69 L A -1.4667
70 A A -1.6866
71 S A 0.0000
72 A A 0.0000
73 K A -2.2981
74 A A -2.0158
75 K A -3.0555
76 Q A -3.1523
77 F A -3.1399
78 D A -3.1911
79 D A -2.5238
80 C A 0.0000
81 V A -1.8874
82 A A -1.3946
83 F A -1.3022
84 A A 0.0000
85 E A -2.4341
86 K A -2.0941
87 A A 0.0000
88 L A -1.6514
89 A A -1.6687
90 A A 0.0000
91 A A 0.0000
92 K A -2.2578
93 E A -2.3252
94 A A 0.0000
95 L A -1.0999
96 A A -0.9103
97 L A -0.9664
98 A A -0.8943
99 Q A -1.2426
100 A A -0.3560
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 -0.9078 3.0031 View CSV PDB
4.5 -1.0134 2.9589 View CSV PDB
5.0 -1.1539 2.8959 View CSV PDB
5.5 -1.2989 2.8233 View CSV PDB
6.0 -1.4094 2.7513 View CSV PDB
6.5 -1.4552 2.69 View CSV PDB
7.0 -1.4303 2.6473 View CSV PDB
7.5 -1.3527 2.6223 View CSV PDB
8.0 -1.246 2.6074 View CSV PDB
8.5 -1.124 2.5977 View CSV PDB
9.0 -0.9915 2.5919 View CSV PDB