Project name: 34a62ae5a45d51a [mutate: KE35A, RA38A, CS125A, QD126A]

Status: done

Started: 2026-03-19 08:14:25
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 QD126A,RA38A,CS125A,KE35A
Energy difference between WT (input) and mutated protein (by FoldX) 3.03017 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                                                       (00:01:15)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9027776b0def817/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:33)
Show buried residues
Minimal score value
-3.2791
Maximal score value
1.886
Average score
-0.9607
Total score value
-117.2076
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 -2.3868
9 K A -2.5568
10 T A -1.5985
11 Q A -1.4800
12 L A -1.0067
13 Q A -1.2729
14 L A 0.0000
15 E A -1.6404
16 H A -1.1509
17 L A 0.0000
18 L A 0.0000
19 L A 0.7423
20 D A -0.0249
21 L A 0.0000
22 Q A -0.2624
23 M A -0.1246
24 I A 0.0000
25 L A -1.1210
26 N A -1.8877
27 G A -1.7039
28 I A 0.0000
29 N A -2.5568
30 N A -2.8214
31 Y A -2.5927
32 K A -2.9382
33 N A -2.6488
34 P A -1.5554
35 E A -1.4335 mutated: KE35A
36 L A -1.2797
37 T A -0.5271
38 A A -0.0311 mutated: RA38A
39 M A 0.0000
40 L A 0.3958
41 T A 0.2164
42 F A 0.1131
43 K A -1.2345
44 F A 0.0000
45 Y A -0.4690
46 M A 0.0000
47 P A 0.0000
48 K A -2.9695
49 K A -2.8942
50 A A -2.1544
51 T A -1.4624
52 E A -2.3220
53 L A -1.7295
54 K A -1.6012
55 H A -1.7651
56 L A 0.0000
57 Q A -0.6809
58 C A 0.0000
59 L A 0.0000
60 E A -1.0343
61 E A -1.6703
62 E A 0.0000
63 L A 0.0000
64 K A -2.7652
65 P A -1.7480
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 -1.3174
77 N A -1.8477
78 F A -1.4326
79 H A -1.2291
80 L A -1.2376
81 R A -2.8887
82 P A -2.4514
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 0.4433
95 E A -0.9971
96 L A 0.0000
97 K A -1.5564
98 G A -1.1281
103 F A 1.8860
104 M A 1.3983
105 C A -0.6165
106 E A -1.9514
107 Y A -1.6253
108 A A -2.2667
109 D A -2.8521
110 E A -2.8151
111 T A -1.5662
112 A A -1.2175
113 T A -0.5395
114 I A 0.0000
115 V A -0.9321
116 E A -1.9341
117 F A 0.0000
118 L A 0.0000
119 N A -1.7841
120 R A -1.6454
121 W A 0.0000
122 I A -1.0411
123 T A -1.1050
124 F A 0.0000
125 S A 0.0000 mutated: CS125A
126 D A -1.9849 mutated: QD126A
127 S A -1.0373
128 I A -0.7864
129 I A -0.7654
130 S A -0.4879
131 T A -0.1212
132 L A 0.1179
133 T A -0.1601
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 -1.0062 4.0851 View CSV PDB
4.5 -1.0798 4.053 View CSV PDB
5.0 -1.17 4.0109 View CSV PDB
5.5 -1.2546 3.9698 View CSV PDB
6.0 -1.3105 3.9462 View CSV PDB
6.5 -1.322 3.9571 View CSV PDB
7.0 -1.2895 4.0052 View CSV PDB
7.5 -1.2274 4.0775 View CSV PDB
8.0 -1.1501 4.1605 View CSV PDB
8.5 -1.0645 4.2473 View CSV PDB
9.0 -0.9727 4.3347 View CSV PDB