Project name: 703f95078bfec2f [mutate: SD53A]

Status: done

Started: 2026-07-14 13:22:18
Chain sequence(s) A: WKGSALEGPGGDGSYKFARDVTRLGWIAIHSLVSAEKVRANSSYINIATCRLSLERDKHAQVIMEAIAEGIKKFWGTRLLRIQPVVGTKDNLTAVKMEDA
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 SD53A
Energy difference between WT (input) and mutated protein (by FoldX) 1.87263 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]                                                (00:00:02)
[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                                                       (00:02:15)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e43d5c3bd720ad9/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:16)
Show buried residues
Minimal score value
-4.0192
Maximal score value
1.346
Average score
-1.2529
Total score value
-125.2938
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 W A 0.2583
2 K A -1.2487
3 G A -0.5704
4 S A -0.6988
5 A A -1.0127
6 L A -0.5161
7 E A -1.7528
8 G A -0.7700
9 P A -1.2596
10 G A -1.5357
11 G A -1.7301
12 D A -2.3181
13 G A -1.2010
14 S A -1.3693
15 Y A -0.9318
16 K A -1.9743
17 F A -1.0381
18 A A -1.6784
19 R A -3.1506
20 D A -2.9765
21 V A 0.0000
22 T A -1.8371
23 R A -2.4064
24 L A -0.9107
25 G A -0.4954
26 W A -0.4464
27 I A 0.3532
28 A A 0.0000
29 I A 0.6126
30 H A -0.4308
31 S A -0.2430
32 L A 0.0000
33 V A -0.0236
34 S A -0.7142
35 A A 0.0000
36 E A -2.3040
37 K A -2.2190
38 V A -0.9662
39 R A -2.3599
40 A A -1.7575
41 N A -1.6345
42 S A -0.8957
43 S A -1.0246
44 Y A -0.0903
45 I A 0.0000
46 N A -0.8205
47 I A -0.1710
48 A A -0.4704
49 T A -1.1733
50 C A -0.9806
51 R A -2.5414
52 L A -2.3138
53 D A -3.1216 mutated: SD53A
54 L A -2.2772
55 E A -3.5813
56 R A -4.0192
57 D A -3.9327
58 K A -3.2814
59 H A -2.2651
60 A A 0.0000
61 Q A -1.9708
62 V A -0.4344
63 I A 0.0000
64 M A -0.7895
65 E A -1.9695
66 A A -1.1809
67 I A 0.0000
68 A A -1.6872
69 E A -2.6913
70 G A -1.5922
71 I A 0.0000
72 K A -2.4058
73 K A -2.3242
74 F A 0.2012
75 W A -0.3198
76 G A -1.0012
77 T A -1.0653
78 R A -2.4555
79 L A -0.9088
80 L A 0.0000
81 R A -2.6702
82 I A -1.4350
83 Q A -1.4842
84 P A 0.0823
85 V A 0.8753
86 V A 1.3460
87 G A -0.2850
88 T A -1.1784
89 K A -2.9424
90 D A -3.1973
91 N A -2.0564
92 L A -0.7856
93 T A -0.5015
94 A A -0.0635
95 V A 0.0000
96 K A -1.3250
97 M A -1.5073
98 E A -2.9106
99 D A -2.9199
100 A A -1.5222
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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 -1.3555 1.618 View CSV PDB
4.5 -1.4569 1.545 View CSV PDB
5.0 -1.5816 1.5736 View CSV PDB
5.5 -1.7027 1.6452 View CSV PDB
6.0 -1.7959 1.7835 View CSV PDB
6.5 -1.8485 1.9821 View CSV PDB
7.0 -1.8613 2.2137 View CSV PDB
7.5 -1.8453 2.4582 View CSV PDB
8.0 -1.8123 2.7066 View CSV PDB
8.5 -1.7663 2.9549 View CSV PDB
9.0 -1.7051 3.1984 View CSV PDB