Project name: 73281fc3b2d592e [mutate: SD8A, SD21A]

Status: done

Started: 2026-03-14 10:07:20
Chain sequence(s) A: MIEGAWDSLREEEMPEELSCSISGIREVKTSSQELYRALKAIIAADGLNNITCHGKDPEDKISLIKGPPHKKRVGIVRCERRRDAKQIGRETMAGIAMTVLPALAVFALAPVVFA
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 SD8A,SD21A
Energy difference between WT (input) and mutated protein (by FoldX) 0.370289 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:01:42)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a135cc1749773ea/tmp/folded.pdb                (00:01:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:48)
Show buried residues
Minimal score value
-5.2512
Maximal score value
3.9865
Average score
-1.0756
Total score value
-123.6892
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 1.4005
2 I A 1.5428
3 E A -1.1798
4 G A -1.2495
5 A A -0.9639
6 W A -1.3423
7 D A -3.3002
8 D A -3.4154 mutated: SD8A
9 L A -2.4631
10 R A -4.2833
11 E A -4.4171
12 E A -4.1911
13 E A -3.8727
14 M A -2.5656
15 P A -2.6868
16 E A -3.0336
17 E A -2.8954
18 L A 0.0000
19 S A -2.4560
20 C A 0.0000
21 D A -2.9080 mutated: SD21A
22 I A 0.0000
23 S A -1.2687
24 G A -1.0455
25 I A -0.9990
26 R A -2.8366
27 E A -3.2684
28 V A -1.7307
29 K A -2.7466
30 T A -1.8530
31 S A -1.8797
32 S A -2.2879
33 Q A -2.6880
34 E A -2.6537
35 L A 0.0000
36 Y A -1.4280
37 R A -2.5826
38 A A -1.3003
39 L A 0.0000
40 K A -1.2830
41 A A -0.8634
42 I A -0.5235
43 I A 0.0000
44 A A -0.7053
45 A A -0.8399
46 D A -1.9231
47 G A -1.6727
48 L A -1.3532
49 N A -1.9349
50 N A -1.5363
51 I A 0.0000
52 T A -0.9734
53 C A 0.0000
54 H A -2.5440
55 G A 0.0000
56 K A -3.7708
57 D A -3.7656
58 P A -2.9399
59 E A -4.2538
60 D A -3.7465
61 K A -3.4879
62 I A 0.0000
63 S A -0.9541
64 L A 0.0000
65 I A -0.0014
66 K A -1.5115
67 G A -1.7821
68 P A -1.7844
69 P A -2.2520
70 H A -2.6843
71 K A -3.7940
72 K A -3.7571
73 R A -3.3889
74 V A -1.5459
75 G A -0.6545
76 I A -0.0570
77 V A -0.4962
78 R A -2.2725
79 C A -2.2667
80 E A -4.4142
81 R A -5.2512
82 R A -4.8912
83 R A -4.3773
84 D A -3.2218
85 A A -2.2034
86 K A -3.0970
87 Q A -3.0738
88 I A -1.8191
89 G A -1.9566
90 R A -2.7997
91 E A -2.4630
92 T A -0.5745
93 M A 0.3357
94 A A -0.0165
95 G A 0.3656
96 I A 1.9224
97 A A 1.8430
98 M A 2.1012
99 T A 1.7630
100 V A 2.4976
101 L A 3.0953
102 P A 2.1524
103 A A 2.5834
104 L A 3.6861
105 A A 3.1067
106 V A 3.8766
107 F A 3.7993
108 A A 2.9111
109 L A 3.9865
110 A A 3.1619
111 P A 2.6809
112 V A 3.5841
113 V A 3.8037
114 F A 3.4355
115 A A 1.9471
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6748 7.3795 View CSV PDB
4.5 -0.807 7.3795 View CSV PDB
5.0 -0.9735 7.3795 View CSV PDB
5.5 -1.1429 7.3795 View CSV PDB
6.0 -1.2856 7.3795 View CSV PDB
6.5 -1.3795 7.3795 View CSV PDB
7.0 -1.4183 7.3795 View CSV PDB
7.5 -1.4169 7.3795 View CSV PDB
8.0 -1.3941 7.3795 View CSV PDB
8.5 -1.3576 7.3795 View CSV PDB
9.0 -1.3067 7.3795 View CSV PDB