Project name: 67d7cb77e95dad [mutate: LA82A, YA75A, VA20A, YA19A]

Status: done

Started: 2026-07-10 14:27:29
Chain sequence(s) A: DAEQKTDTSWGELKFYRIYVESHPGLEMNAARFIVEVRLGGQSRVKYNTILREVRDSATGTKKDVRQRSEVEGAYVPAEVRLAVCAVGNSWVTELADQLF
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 LA82A,VA20A,YA75A,YA19A
Energy difference between WT (input) and mutated protein (by FoldX) 3.02291 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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:52)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fb515f571eeca79/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)
Show buried residues
Minimal score value
-3.9304
Maximal score value
0.0941
Average score
-1.4478
Total score value
-144.7795
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 D A -2.5523
2 A A -2.1979
3 E A -3.3524
4 Q A -2.9054
5 K A -3.4349
6 T A -2.4984
7 D A -2.6558
8 T A -1.4568
9 S A -0.5647
10 W A 0.0941
11 G A -1.3175
12 E A -2.8361
13 L A 0.0000
14 K A -3.0882
15 F A 0.0000
16 Y A -2.1849
17 R A -2.0957
18 I A -0.3171
19 A A -0.3932 mutated: YA19A
20 A A -0.7117 mutated: VA20A
21 E A -1.4894
22 S A -1.4685
23 H A -1.7276
24 P A -1.1662
25 G A -1.1298
26 L A -1.3067
27 E A -1.6895
28 M A -0.1415
29 N A -0.6531
30 A A -1.1384
31 A A -0.6801
32 R A -1.0765
33 F A 0.0000
34 I A -0.3669
35 V A 0.0000
36 E A -1.4728
37 V A 0.0000
38 R A -2.7731
39 L A 0.0000
40 G A -1.7573
41 G A -2.0626
42 Q A -2.2130
43 S A -2.1479
44 R A -3.1117
45 V A 0.0000
46 K A -2.1405
47 Y A 0.0000
48 N A 0.0000
49 T A 0.0000
50 I A -1.5578
51 L A 0.0000
52 R A -2.1372
53 E A -2.3732
54 V A -2.5670
55 R A -3.1653
56 D A -2.2859
57 S A -1.1412
58 A A -0.4406
59 T A -0.9642
60 G A -1.4384
61 T A -2.1036
62 K A -3.4574
63 K A -3.9304
64 D A -3.5202
65 V A -2.9205
66 R A -3.4162
67 Q A -3.5009
68 R A -3.3488
69 S A -2.4754
70 E A -2.8390
71 V A -1.8708
72 E A -2.8228
73 G A -1.8909
74 A A -0.4241
75 A A -0.3534 mutated: YA75A
76 V A 0.0000
77 P A -0.6821
78 A A -1.1631
79 E A -1.8332
80 V A 0.0000
81 R A -2.0051
82 A A -0.9327 mutated: LA82A
83 A A -0.9234
84 V A 0.0000
85 C A -0.5587
86 A A -0.0811
87 V A -0.1954
88 G A 0.0000
89 N A -0.9958
90 S A -0.6216
91 W A -0.7159
92 V A 0.0000
93 T A -1.6098
94 E A -2.4838
95 L A -1.2720
96 A A -1.3513
97 D A -2.3585
98 Q A -1.6936
99 L A 0.0753
100 F A -0.2505
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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 -1.3165 2.8432 View CSV PDB
4.5 -1.4308 2.7189 View CSV PDB
5.0 -1.5764 2.5458 View CSV PDB
5.5 -1.7274 2.3506 View CSV PDB
6.0 -1.8568 2.1603 View CSV PDB
6.5 -1.9444 1.9974 View CSV PDB
7.0 -1.9873 1.8711 View CSV PDB
7.5 -1.9998 1.7717 View CSV PDB
8.0 -1.9968 1.6857 View CSV PDB
8.5 -1.9852 1.6065 View CSV PDB
9.0 -1.9652 1.5345 View CSV PDB