Project name: b1dc953eaeeb7e [mutate: GW30A, LE31A]

Status: done

Started: 2026-07-13 11:33:07
Chain sequence(s) A: LDEQCPDGSVCDWGSNRWNMCLQCQQRWLGLVLAPSWFELYNKKFGGLDGENIKNAFFEMASEAIRKLHSNGAVPQQADVSQETALDPVIFYISNNFVNI
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 LE31A,GW30A
Energy difference between WT (input) and mutated protein (by FoldX) -2.75194 kcal/mol
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                                                       (00:00:29)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dfd03fa15425ff3/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)
Show buried residues
Minimal score value
-3.6915
Maximal score value
1.576
Average score
-1.2131
Total score value
-121.3058
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 0.3366
2 D A -1.5997
3 E A -1.6376
4 Q A -1.9702
5 C A 0.0000
6 P A -1.4569
7 D A -2.1169
8 G A -1.4433
9 S A -1.1885
10 V A -0.4784
11 C A 0.0000
12 D A -2.2551
13 W A -1.1424
14 G A -1.3101
15 S A -1.7065
16 N A -2.5325
17 R A -1.9796
18 W A -1.5737
19 N A -1.7645
20 M A 0.0000
21 C A -0.5773
22 L A -0.1641
23 Q A -0.8329
24 C A 0.0000
25 Q A -0.7500
26 Q A -1.0799
27 R A -1.4713
28 W A 0.0000
29 L A 0.0000
30 W A -1.0588 mutated: GW30A
31 E A -1.6367 mutated: LE31A
32 V A -0.0889
33 L A 0.0000
34 A A -0.6590
35 P A -0.5901
36 S A -0.3925
37 W A 0.0000
38 F A -0.8982
39 E A -2.2509
40 L A -1.1847
41 Y A 0.0000
42 N A -2.6480
43 K A -2.9749
44 K A -1.5624
45 F A -1.0874
46 G A -1.6622
47 G A -1.3300
48 L A -1.3446
49 D A -2.8557
50 G A -2.8379
51 E A -3.6915
52 N A -3.3686
53 I A 0.0000
54 K A -2.9383
55 N A -3.0121
56 A A -1.8856
57 F A 0.0000
58 F A -1.7704
59 E A -2.4935
60 M A -1.5825
61 A A 0.0000
62 S A -1.8180
63 E A -2.7526
64 A A 0.0000
65 I A -1.5796
66 R A -3.0637
67 K A -2.7117
68 L A 0.0000
69 H A -2.6301
70 S A -2.1625
71 N A -2.2388
72 G A -1.8687
73 A A -0.9973
74 V A -1.4470
75 P A -1.7934
76 Q A -2.2163
77 Q A -2.4392
78 A A -1.8060
79 D A -2.5780
80 V A -1.9218
81 S A -1.9545
82 Q A -2.5962
83 E A -2.8976
84 T A -2.0329
85 A A -1.6545
86 L A -1.1688
87 D A -1.4989
88 P A -0.1705
89 V A 0.0000
90 I A 0.6285
91 F A 1.4319
92 Y A 0.8003
93 I A 0.0000
94 S A 0.7673
95 N A 0.3642
96 N A 0.0770
97 F A 0.0000
98 V A 1.3507
99 N A 0.1971
100 I A 1.5760
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 -0.4047 4.7611 View CSV PDB
4.5 -0.5302 4.6601 View CSV PDB
5.0 -0.6812 4.5343 View CSV PDB
5.5 -0.8394 4.3978 View CSV PDB
6.0 -0.9872 4.2574 View CSV PDB
6.5 -1.1076 4.1159 View CSV PDB
7.0 -1.1919 3.9744 View CSV PDB
7.5 -1.2448 3.8338 View CSV PDB
8.0 -1.2741 3.6965 View CSV PDB
8.5 -1.2826 3.5688 View CSV PDB
9.0 -1.2725 3.4635 View CSV PDB