Project name: 3482

Status: done

Started: 2026-02-09 02:19:23
Chain sequence(s) A: STIEKVRAKLQEMIETVECILKAGESGEKILEKVRSMIDEILAEVECSGQSPAMIEQVRKELERMIEEVECKLKAGESGEEILELVRKMAEKILATVECQSSSSAGQA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f1399dc4125203b/tmp/folded.pdb                (00:04:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:38)
Show buried residues
Minimal score value
-3.9471
Maximal score value
0.0
Average score
-1.7303
Total score value
-186.8727
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 S A -1.1937
2 T A -1.6751
3 I A -1.9534
4 E A -3.0761
5 K A -2.7066
6 V A 0.0000
7 R A -3.5299
8 A A -2.5395
9 K A -2.7516
10 L A 0.0000
11 Q A -3.1324
12 E A -3.0834
13 M A 0.0000
14 I A -2.0281
15 E A -2.7451
16 T A -1.6824
17 V A 0.0000
18 E A -2.0935
19 C A -0.9063
20 I A 0.0000
21 L A -1.7488
22 K A -2.1112
23 A A -1.2219
24 G A -1.5084
25 E A -2.0028
26 S A -1.5803
27 G A -2.2976
28 E A -3.2402
29 K A -2.8790
30 I A 0.0000
31 L A -2.7388
32 E A -3.4587
33 K A -2.7668
34 V A 0.0000
35 R A -3.5801
36 S A -2.6934
37 M A -2.4294
38 I A 0.0000
39 D A -3.5792
40 E A -3.2175
41 I A 0.0000
42 L A 0.0000
43 A A -1.8129
44 E A -1.9979
45 V A 0.0000
46 E A -2.3205
47 C A -0.6592
48 S A -0.9422
49 G A -1.1064
50 Q A -1.3857
51 S A -1.1525
52 P A -1.2522
53 A A -1.0148
54 M A 0.0000
55 I A -2.1940
56 E A -3.2271
57 Q A -2.5363
58 V A 0.0000
59 R A -3.9210
60 K A -3.9183
61 E A -3.1014
62 L A 0.0000
63 E A -3.9471
64 R A -3.5186
65 M A 0.0000
66 I A -2.5796
67 E A -3.0107
68 E A -2.3932
69 V A 0.0000
70 E A -2.4267
71 C A -1.3656
72 K A -1.8181
73 L A -2.0350
74 K A -2.2847
75 A A -1.3007
76 G A -1.6084
77 E A -2.0724
78 S A -1.5842
79 G A -2.2310
80 E A -2.9853
81 E A -2.5978
82 I A 0.0000
83 L A -2.1831
84 E A -2.6760
85 L A -2.1365
86 V A 0.0000
87 R A -3.3650
88 K A -3.4716
89 M A 0.0000
90 A A 0.0000
91 E A -3.7017
92 K A -3.0989
93 I A 0.0000
94 L A -2.0409
95 A A -1.3390
96 T A -1.1156
97 V A 0.0000
98 E A -1.7655
99 C A -0.6325
100 Q A -1.0151
101 S A -0.9607
102 S A -0.8863
103 S A -1.0207
104 S A -0.8752
105 A A -0.8155
106 G A -1.1667
107 Q A -1.4675
108 A A -0.6860
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 -1.5416 1.4025 View CSV PDB
4.5 -1.695 1.3112 View CSV PDB
5.0 -1.9077 1.1608 View CSV PDB
5.5 -2.1395 0.9725 View CSV PDB
6.0 -2.3422 0.7773 View CSV PDB
6.5 -2.472 0.6054 View CSV PDB
7.0 -2.5106 0.4856 View CSV PDB
7.5 -2.4785 0.4239 View CSV PDB
8.0 -2.4097 0.3994 View CSV PDB
8.5 -2.3258 0.391 View CSV PDB
9.0 -2.2355 0.3882 View CSV PDB