Project name: 82c508945f679ce [mutate: KK123A, KK111A, KK110A, KK106A, KK104A, KK80A, KK78A, KK64A, KK60A, KK55A, KK17A, DN71A, DN97A, EQ74A]

Status: done

Started: 2026-02-16 06:15:18
Chain sequence(s) A: MEHVAFGSEDIENTLAKMDDGQLDGLAFGAIQLDGDGNILQYNAAEGDITGRDPKQVIGKNFFKDVAPCTDSPEFYGKFKEGVASGNLNTMFEYTFDYQMTPTKVKVHMKKALSGDSYWVFVKRV
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 KK111A,KK110A,KK104A,KK78A,KK106A,EQ74A,KK60A,KK80A,DN71A,KK64A,KK55A,DN97A,KK123A,KK17A
Energy difference between WT (input) and mutated protein (by FoldX) -0.186514 kcal/mol
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                                                       (00:01:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:13:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/34d24dc3ce40fe1/tmp/folded.pdb                (00:13:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:42)
Show buried residues
Minimal score value
-3.4655
Maximal score value
0.2926
Average score
-1.075
Total score value
-134.3768
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 M A 0.2108
2 E A -0.8459
3 H A -0.8496
4 V A -0.4330
5 A A -0.2614
6 F A -0.2085
7 G A -0.8004
8 S A -1.4691
9 E A -2.9216
10 D A -3.0331
11 I A 0.0000
12 E A -1.6530
13 N A -2.1342
14 T A -1.6525
15 L A 0.0000
16 A A -1.2127
17 K A -2.3613 mutated: KK17A
18 M A -2.6150
19 D A -3.4655
20 D A -3.2643
21 G A -2.5737
22 Q A -2.5014
23 L A 0.0000
24 D A -2.3627
25 G A -1.1946
26 L A 0.0000
27 A A -0.2611
28 F A 0.0000
29 G A 0.0000
30 A A 0.0000
31 I A 0.0000
32 Q A -0.1947
33 L A 0.0000
34 D A -1.6406
35 G A -1.9290
36 D A -2.4065
37 G A 0.0000
38 N A -1.5459
39 I A 0.0000
40 L A 0.0724
41 Q A -0.8129
42 Y A 0.0000
43 N A 0.0000
44 A A -1.7737
45 A A -1.0868
46 E A 0.0000
47 G A -1.9804
48 D A -2.1477
49 I A -1.2258
50 T A -1.2239
51 G A -1.6650
52 R A -2.1624
53 D A -3.1309
54 P A -2.4936
55 K A -2.7618 mutated: KK55A
56 Q A -2.6423
57 V A 0.0000
58 I A -0.7592
59 G A -0.9313
60 K A -1.4906 mutated: KK60A
61 N A -1.7775
62 F A 0.0000
63 F A 0.0000
64 K A -2.5259 mutated: KK64A
65 D A -1.8591
66 V A 0.0000
67 A A 0.0000
68 P A -1.1547
69 C A -0.5957
70 T A 0.0000
71 N A -1.8375 mutated: DN71A
72 S A -1.2969
73 P A -1.7101
74 Q A -1.7277 mutated: EQ74A
75 F A 0.0000
76 Y A -1.5741
77 G A -2.1004
78 K A -2.3341 mutated: KK78A
79 F A 0.0000
80 K A -2.5082 mutated: KK80A
81 E A -2.8452
82 G A 0.0000
83 V A -1.8368
84 A A -1.0775
85 S A -1.2174
86 G A -1.5596
87 N A -2.0301
88 L A 0.0000
89 N A -1.7378
90 T A -0.5392
91 M A -0.0325
92 F A -0.4748
93 E A -1.7367
94 Y A -1.2849
95 T A -1.4132
96 F A 0.0000
97 N A -1.4958 mutated: DN97A
98 Y A -0.5476
99 Q A -1.2226
100 M A -0.7840
101 T A -0.7923
102 P A -1.1695
103 T A -1.0418
104 K A -2.0578 mutated: KK104A
105 V A 0.0000
106 K A -1.3641 mutated: KK106A
107 V A 0.0000
108 H A 0.0000
109 M A 0.0000
110 K A -1.0148 mutated: KK110A
111 K A -1.3642 mutated: KK111A
112 A A 0.0000
113 L A 0.2926
114 S A -0.4555
115 G A -1.2559
116 D A -2.2584
117 S A 0.0000
118 Y A 0.0000
119 W A 0.0000
120 V A 0.0000
121 F A 0.0000
122 V A 0.0000
123 K A -1.5634 mutated: KK123A
124 R A -1.7591
125 V A 0.0614
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 -0.6071 0.8761 View CSV PDB
4.5 -0.6925 0.8775 View CSV PDB
5.0 -0.7921 0.8818 View CSV PDB
5.5 -0.8884 0.8939 View CSV PDB
6.0 -0.9651 0.9235 View CSV PDB
6.5 -1.0123 0.9787 View CSV PDB
7.0 -1.0333 1.0554 View CSV PDB
7.5 -1.0382 1.1434 View CSV PDB
8.0 -1.0333 1.2357 View CSV PDB
8.5 -1.0174 1.329 View CSV PDB
9.0 -0.9855 1.4217 View CSV PDB