Project name: 3652 [mutate: PI52A]

Status: done

Started: 2026-02-10 01:56:36
Chain sequence(s) A: SSIEEVKKMLEDMIKEVECILKKGESSEKILEKVREMIEKILKKVECDGQDPEMIQEVREMLNKMIEEVECKLKKGESSSVILEDVKEMAKKILDKVECQSSSKKGNK
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
Mutated residues PI52A
Energy difference between WT (input) and mutated protein (by FoldX) 1.79896 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:13)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:13)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:13)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:13)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       FoldX:    Building mutant model                                                       (00:03:22)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/96fbf74b1a6653/tmp/folded.pdb                 (00:03:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:22)
Show buried residues
Minimal score value
-4.2801
Maximal score value
0.0
Average score
-2.1453
Total score value
-231.6932
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 -1.2666
2 S A -1.6089
3 I A -2.1472
4 E A -3.2986
5 E A -3.2041
6 V A 0.0000
7 K A -3.7457
8 K A -3.8576
9 M A -2.9519
10 L A 0.0000
11 E A -3.8839
12 D A -3.7590
13 M A 0.0000
14 I A -2.5361
15 K A -3.1038
16 E A -2.5203
17 V A 0.0000
18 E A -2.3714
19 C A -1.9104
20 I A 0.0000
21 L A 0.0000
22 K A -3.0991
23 K A -3.2029
24 G A -2.6197
25 E A -2.9366
26 S A -2.1670
27 S A -2.4403
28 E A -3.1392
29 K A -3.1001
30 I A 0.0000
31 L A -2.8786
32 E A -3.8163
33 K A -3.2700
34 V A 0.0000
35 R A -4.1652
36 E A -4.0529
37 M A -3.0937
38 I A 0.0000
39 E A -4.1910
40 K A -3.3836
41 I A 0.0000
42 L A -2.7476
43 K A -3.2290
44 K A -2.5559
45 V A 0.0000
46 E A -2.8307
47 C A -1.3744
48 D A -1.8575
49 G A -1.2797
50 Q A -1.4356
51 D A -1.5706
52 I A -0.1737 mutated: PI52A
53 E A -1.9365
54 M A 0.0000
55 I A 0.0000
56 Q A -2.7642
57 E A -2.9699
58 V A 0.0000
59 R A -4.2801
60 E A -3.8452
61 M A -2.8329
62 L A 0.0000
63 N A -3.8058
64 K A -3.5691
65 M A 0.0000
66 I A -2.5958
67 E A -3.2122
68 E A -2.9577
69 V A 0.0000
70 E A -2.8118
71 C A -2.3150
72 K A -2.5407
73 L A -2.5562
74 K A -3.1514
75 K A -3.2077
76 G A -2.5069
77 E A -2.0802
78 S A -0.9004
79 S A -1.1722
80 S A -0.9694
81 V A -0.6160
82 I A 0.0000
83 L A -1.5900
84 E A -2.6631
85 D A -2.5877
86 V A 0.0000
87 K A -3.2981
88 E A -3.6225
89 M A -2.8173
90 A A 0.0000
91 K A -3.6849
92 K A -3.2685
93 I A 0.0000
94 L A -2.5937
95 D A -3.2315
96 K A -2.2790
97 V A 0.0000
98 E A -2.5813
99 C A -1.4459
100 Q A -1.9402
101 S A -1.6726
102 S A -1.8236
103 S A -2.2313
104 K A -3.3236
105 K A -3.5484
106 G A -3.0014
107 N A -3.1820
108 K A -2.9329
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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 -2.3195 2.0121 View CSV PDB
4.5 -2.4967 1.6795 View CSV PDB
5.0 -2.733 1.2638 View CSV PDB
5.5 -2.9768 0.8151 View CSV PDB
6.0 -3.1653 0.3854 View CSV PDB
6.5 -3.2489 0.024 View CSV PDB
7.0 -3.2178 0.0 View CSV PDB
7.5 -3.1031 0.0 View CSV PDB
8.0 -2.9442 0.0 View CSV PDB
8.5 -2.7646 0.0 View CSV PDB
9.0 -2.5732 0.0 View CSV PDB