Project name: 28488abddb481e1 [mutate: FQ91A] [mutate: LY31A]

Status: done

Started: 2026-07-13 15:38:43
Chain sequence(s) A: LDEQCPDGSVCDWGSNRWNMCLQCQQRWLGLVLAPSWFELYNKKFGGLDGENIKNAFFEMASEAIRKLHSNGAVPQQADVSQETALDPVIQYISNNFVNI
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 LY31A
Energy difference between WT (input) and mutated protein (by FoldX) 0.393682 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 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                                                       (00:00:44)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/efaee1bcaead738/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)
Show buried residues
Minimal score value
-3.7611
Maximal score value
1.571
Average score
-1.1391
Total score value
-113.9076
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 L A 0.4639
2 D A -1.3713
3 E A -1.1882
4 Q A -1.7955
5 C A 0.0000
6 P A -1.5075
7 D A -2.1284
8 G A -1.3988
9 S A -1.1188
10 V A -0.3210
11 C A 0.0000
12 D A -2.4700
13 W A -1.3387
14 G A -1.4643
15 S A -1.9294
16 N A -3.0255
17 R A -2.4302
18 W A 0.0000
19 N A -2.4101
20 M A 0.0000
21 C A -0.8269
22 L A -0.6591
23 Q A -1.2428
24 C A 0.0000
25 Q A 0.0000
26 Q A -0.6598
27 R A -0.4816
28 W A 0.0000
29 L A 0.0000
30 G A 0.0000
31 Y A 1.2960 mutated: LY31A
32 V A 1.1622
33 L A 0.0000
34 A A 0.6440
35 P A 0.2135
36 S A -0.1233
37 W A 0.0000
38 F A 0.1773
39 E A -1.6447
40 L A -0.9601
41 Y A 0.0000
42 N A -2.1357
43 K A -2.7419
44 K A -1.5295
45 F A -1.0253
46 G A -1.5657
47 G A -1.2323
48 L A -1.2053
49 D A -2.8016
50 G A -2.7755
51 E A -3.7611
52 N A -3.4133
53 I A 0.0000
54 K A -2.9173
55 N A -3.0282
56 A A -1.8533
57 F A 0.0000
58 F A -1.4577
59 E A -2.2598
60 M A -1.3671
61 A A 0.0000
62 S A -1.7167
63 E A -2.3101
64 A A 0.0000
65 I A 0.0000
66 R A -3.1009
67 K A -2.8948
68 L A 0.0000
69 H A -2.5848
70 S A -2.2202
71 N A -2.3100
72 G A -1.8961
73 A A -1.0881
74 V A 0.0000
75 P A -1.7566
76 Q A -2.3524
77 Q A -2.6209
78 A A -2.0289
79 D A -2.6852
80 V A 0.0000
81 S A -2.0108
82 Q A -2.5377
83 E A -2.7579
84 T A -1.8209
85 A A -1.4769
86 L A -1.2358
87 D A -1.8850
88 P A -1.0859
89 V A 0.0000
90 I A -0.6273
91 Q A -1.4792
92 Y A -0.8498
93 I A 0.0000
94 S A -0.6404
95 N A -0.8495
96 N A -0.3734
97 F A 0.0000
98 V A 1.1702
99 N A 0.1571
100 I A 1.5710
Download PDB file
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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 -0.4757 2.9337 View CSV PDB
4.5 -0.579 2.787 View CSV PDB
5.0 -0.701 2.6592 View CSV PDB
5.5 -0.827 2.5566 View CSV PDB
6.0 -0.9419 2.5345 View CSV PDB
6.5 -1.0325 2.5577 View CSV PDB
7.0 -1.0929 2.5875 View CSV PDB
7.5 -1.1285 2.6202 View CSV PDB
8.0 -1.1454 2.654 View CSV PDB
8.5 -1.1444 2.688 View CSV PDB
9.0 -1.1257 2.7217 View CSV PDB