Project name: 28488abddb481e1 [mutate: FQ91A] [mutate: LY31A] [mutate: YE31A]

Status: done

Started: 2026-07-13 15:42:53
Chain sequence(s) A: LDEQCPDGSVCDWGSNRWNMCLQCQQRWLGYVLAPSWFELYNKKFGGLDGENIKNAFFEMASEAIRKLHSNGAVPQQADVSQETALDPVIQYISNNFVNI
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 YE31A
Energy difference between WT (input) and mutated protein (by FoldX) 0.216303 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                                                       (00:00:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/894ffd3ec2fd4e0/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:43)
Show buried residues
Minimal score value
-3.7623
Maximal score value
1.569
Average score
-1.2173
Total score value
-121.7342
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 0.4664
2 D A -1.3707
3 E A -1.1896
4 Q A -1.8033
5 C A 0.0000
6 P A -1.5132
7 D A -2.1304
8 G A -1.4019
9 S A -1.1255
10 V A -0.3336
11 C A 0.0000
12 D A -2.4629
13 W A -1.3210
14 G A -1.4550
15 S A -1.9231
16 N A -3.0130
17 R A -2.4064
18 W A 0.0000
19 N A -2.4029
20 M A 0.0000
21 C A -0.8347
22 L A -0.6983
23 Q A -1.3259
24 C A 0.0000
25 Q A 0.0000
26 Q A -1.1905
27 R A -1.4892
28 W A 0.0000
29 L A 0.0000
30 G A 0.0000
31 E A -1.7651 mutated: YE31A
32 V A -0.3136
33 L A 0.0000
34 A A -0.4186
35 P A -0.3208
36 S A -0.1193
37 W A 0.0000
38 F A 0.1854
39 E A -1.6417
40 L A -0.9587
41 Y A 0.0000
42 N A -2.1388
43 K A -2.7432
44 K A -1.5302
45 F A -1.0261
46 G A -1.5677
47 G A -1.2336
48 L A -1.2067
49 D A -2.8027
50 G A -2.7775
51 E A -3.7623
52 N A -3.4141
53 I A 0.0000
54 K A -2.9369
55 N A -3.0285
56 A A -1.8531
57 F A 0.0000
58 F A -1.4989
59 E A -2.2609
60 M A -1.3685
61 A A 0.0000
62 S A -1.7209
63 E A -2.3116
64 A A 0.0000
65 I A 0.0000
66 R A -3.0961
67 K A -2.8839
68 L A 0.0000
69 H A -2.5812
70 S A -2.2158
71 N A -2.3065
72 G A -1.8939
73 A A -1.0859
74 V A 0.0000
75 P A -1.7546
76 Q A -2.3512
77 Q A -2.6170
78 A A -2.0238
79 D A -2.6767
80 V A 0.0000
81 S A -2.0051
82 Q A -2.5384
83 E A -2.7612
84 T A -1.8256
85 A A -1.4809
86 L A -1.2421
87 D A -1.8957
88 P A -1.0896
89 V A 0.0000
90 I A -0.6304
91 Q A -1.4765
92 Y A -0.8496
93 I A 0.0000
94 S A -0.6443
95 N A -0.8581
96 N A -0.3791
97 F A 0.0000
98 V A 1.1658
99 N A 0.1535
100 I A 1.5690
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 -0.5334 2.9578 View CSV PDB
4.5 -0.6422 2.8112 View CSV PDB
5.0 -0.7726 2.6156 View CSV PDB
5.5 -0.9086 2.5199 View CSV PDB
6.0 -1.0335 2.5346 View CSV PDB
6.5 -1.1326 2.5585 View CSV PDB
7.0 -1.1991 2.5887 View CSV PDB
7.5 -1.238 2.6215 View CSV PDB
8.0 -1.2565 2.6553 View CSV PDB
8.5 -1.2563 2.6893 View CSV PDB
9.0 -1.2378 2.723 View CSV PDB