Project name: 6a35ef7da0e7658 [mutate: FK103A]

Status: done

Started: 2026-05-28 19:03:05
Chain sequence(s) A: STKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQNFHLRPRDLISNINVIVLELKGFMCEYADETATIVEFLNRWITFCQSIISTLT
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 FK103A
Energy difference between WT (input) and mutated protein (by FoldX) 1.26799 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]                                                (00:00:01)
[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]       FoldX:    Building mutant model                                                       (00:00:48)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8478d8f3ceaa56d/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:43)
Show buried residues
Minimal score value
-3.2791
Maximal score value
1.2431
Average score
-1.0595
Total score value
-129.2565
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
6 S A -1.4102
7 T A -1.3675
8 K A -2.4072
9 K A -2.5568
10 T A -1.6254
11 Q A -1.4682
12 L A -1.0186
13 Q A -1.2730
14 L A 0.0000
15 E A -1.5077
16 H A -1.1007
17 L A 0.0000
18 L A -0.1322
19 L A 0.8182
20 D A 0.0252
21 L A 0.0000
22 Q A -0.2194
23 M A -0.1027
24 I A 0.0000
25 L A -1.1190
26 N A -1.8859
27 G A -1.7003
28 I A 0.0000
29 N A -2.5540
30 N A -2.8171
31 Y A -2.5733
32 K A -2.9200
33 N A -2.8997
34 P A -1.9829
35 K A -2.0162
36 L A -1.8666
37 T A -1.4472
38 R A -1.9340
39 M A 0.0000
40 L A -0.2465
41 T A -0.4355
42 F A -0.3653
43 K A -1.3030
44 F A 0.0000
45 Y A -0.4690
46 M A 0.0000
47 P A 0.0000
48 K A -2.9664
49 K A -2.8906
50 A A -2.1262
51 T A -1.4352
52 E A -2.2660
53 L A -1.6492
54 K A -2.1687
55 H A -2.2575
56 L A 0.0000
57 Q A -1.2383
58 C A 0.0000
59 L A 0.0000
60 E A -1.0350
61 E A -1.6709
62 E A 0.0000
63 L A 0.0000
64 K A -2.7652
65 P A -1.7665
66 L A 0.0000
67 E A -2.2961
68 E A -2.0165
69 V A 0.0000
70 L A 0.0000
71 N A -1.2784
72 L A 0.5634
73 A A 0.0000
74 Q A -1.3162
77 N A -1.8454
78 F A -1.4303
79 H A -1.2279
80 L A -1.2370
81 R A -2.8883
82 P A -2.4511
83 R A -3.2791
84 D A -2.2036
85 L A 0.0000
86 I A 0.0000
87 S A -1.1061
88 N A -0.8649
89 I A 0.0000
90 N A -0.0807
91 V A 1.2431
92 I A 0.0000
93 V A 0.0000
94 L A 0.4582
95 E A -0.9971
96 L A 0.0000
97 K A -1.4927
98 G A -1.0970
103 K A -1.7193 mutated: FK103A
104 M A -0.3601
105 C A -1.5086
106 E A -2.4176
107 Y A -1.6221
108 A A -2.2654
109 D A -2.8521
110 E A -2.8151
111 T A -1.5837
112 A A -1.2387
113 T A -0.5751
114 I A 0.0000
115 V A -0.9321
116 E A -1.9327
117 F A 0.0000
118 L A 0.0000
119 N A -1.7794
120 R A -1.6412
121 W A 0.0000
122 I A -0.8057
123 T A -0.8566
124 F A 0.0000
125 C A 0.0000
126 Q A -1.3247
127 S A -0.7536
128 I A -0.6668
129 I A 0.0000
130 S A -0.4004
131 T A -0.0934
132 L A 0.0548
133 T A -0.2058
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 -1.3405 1.3405 View CSV PDB
4.5 -1.4052 1.2571 View CSV PDB
5.0 -1.4822 1.141 View CSV PDB
5.5 -1.5495 1.012 View CSV PDB
6.0 -1.5849 0.8899 View CSV PDB
6.5 -1.5727 0.8139 View CSV PDB
7.0 -1.5145 0.7844 View CSV PDB
7.5 -1.4265 0.7727 View CSV PDB
8.0 -1.3242 0.7686 View CSV PDB
8.5 -1.2147 0.7673 View CSV PDB
9.0 -1.1011 0.7669 View CSV PDB