Project name: 82c508945f679ce [mutate: KK123A, KK111A, KK110A, KK106A, KK104A, KK80A, KK78A, KK64A, KK60A, KK55A, KK17A, DN71A, DN97A, EQ74A] [mutate: KR123A, KR111A, KR110A, KR106A, KR104A, KR80A, KR78A, KR64A, KR60A, KR55A, KR17A]

Status: done

Started: 2026-02-16 06:34:41
Chain sequence(s) A: MEHVAFGSEDIENTLAKMDDGQLDGLAFGAIQLDGDGNILQYNAAEGDITGRDPKQVIGKNFFKDVAPCTNSPQFYGKFKEGVASGNLNTMFEYTFNYQMTPTKVKVHMKKALSGDSYWVFVKRV
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 KR111A,KR110A,KR104A,KR78A,KR106A,KR60A,KR80A,KR64A,KR55A,KR123A,KR17A
Energy difference between WT (input) and mutated protein (by FoldX) -5.15121 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                                                       (00:01:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:12:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c91f8fdda8e768e/tmp/folded.pdb                (00:12:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:50)
Show buried residues
Minimal score value
-3.5518
Maximal score value
0.2823
Average score
-1.0774
Total score value
-134.6763
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 0.2024
2 E A -0.8567
3 H A -0.8777
4 V A -0.4862
5 A A -0.4057
6 F A 0.0000
7 G A -0.9393
8 S A -1.5499
9 E A -2.9135
10 D A -2.9271
11 I A 0.0000
12 E A -1.5333
13 N A -1.8336
14 T A -1.5192
15 L A 0.0000
16 A A -1.1745
17 R A -2.4356 mutated: KR17A
18 M A -2.6662
19 D A -3.5518
20 D A -3.3827
21 G A -2.6402
22 Q A -2.5927
23 L A 0.0000
24 D A -2.4017
25 G A -1.2209
26 L A 0.0000
27 A A -0.3432
28 F A 0.0000
29 G A 0.0000
30 A A 0.0000
31 I A 0.0000
32 Q A -0.2087
33 L A 0.0000
34 D A -1.6158
35 G A -1.8335
36 D A -2.2958
37 G A 0.0000
38 N A -1.7572
39 I A 0.0000
40 L A -0.0204
41 Q A -0.8646
42 Y A 0.0000
43 N A 0.0000
44 A A -1.6102
45 A A -1.1146
46 E A 0.0000
47 G A -1.6427
48 D A -1.9795
49 I A -1.2928
50 T A -1.0497
51 G A -1.3714
52 R A -1.5659
53 D A -1.9431
54 P A -1.9505
55 R A -2.5041 mutated: KR55A
56 Q A -2.3741
57 V A 0.0000
58 I A -0.6930
59 G A -1.1419
60 R A -2.1960 mutated: KR60A
61 N A 0.0000
62 F A 0.0000
63 F A 0.0000
64 R A -3.1806 mutated: KR64A
65 D A -2.9980
66 V A -1.5598
67 A A 0.0000
68 P A -1.3782
69 C A -0.5604
70 T A 0.0000
71 N A -1.8560
72 S A -1.3315
73 P A -1.7215
74 Q A -1.8020
75 F A 0.0000
76 Y A -1.5315
77 G A -2.0865
78 R A -2.4885 mutated: KR78A
79 F A 0.0000
80 R A -2.1193 mutated: KR80A
81 E A -2.7120
82 G A 0.0000
83 V A -1.7170
84 A A -0.9447
85 S A -1.1385
86 G A -1.4942
87 N A -2.0424
88 L A 0.0000
89 N A -1.7890
90 T A -0.5764
91 M A 0.0451
92 F A -0.3244
93 E A -1.5796
94 Y A -1.2845
95 T A -1.5311
96 F A 0.0000
97 N A -1.4508
98 Y A -0.4703
99 Q A -1.1787
100 M A -0.7512
101 T A -0.8108
102 P A -1.2261
103 T A -1.2703
104 R A -2.5357 mutated: KR104A
105 V A 0.0000
106 R A -1.6203 mutated: KR106A
107 V A 0.0000
108 H A 0.0000
109 M A 0.0000
110 R A -1.0790 mutated: KR110A
111 R A -1.4490 mutated: KR111A
112 A A 0.0000
113 L A 0.2823
114 S A -0.4577
115 G A -1.2618
116 D A -2.2608
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 R A -1.9938 mutated: KR123A
124 R A -2.1687
125 V A -0.1963
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 -0.7307 0.7228 View CSV PDB
4.5 -0.8147 0.6235 View CSV PDB
5.0 -0.9151 0.6235 View CSV PDB
5.5 -1.0206 0.6235 View CSV PDB
6.0 -1.1232 0.6235 View CSV PDB
6.5 -1.2181 0.6235 View CSV PDB
7.0 -1.3038 0.6235 View CSV PDB
7.5 -1.3821 0.6234 View CSV PDB
8.0 -1.4536 0.6234 View CSV PDB
8.5 -1.5147 0.6232 View CSV PDB
9.0 -1.5592 0.6227 View CSV PDB