Project name: 18922bc77972a13 [mutate: WR10A]

Status: done

Started: 2026-07-10 14:20:15
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 WR10A
Energy difference between WT (input) and mutated protein (by FoldX) -0.732184 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                                                       (00:00:55)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b992f8071e299a6/tmp/folded.pdb                (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)
Show buried residues
Minimal score value
-3.9304
Maximal score value
0.989
Average score
-1.3978
Total score value
-139.781
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 -2.5679
2 A A -2.2089
3 E A -3.3399
4 Q A -2.8973
5 K A -3.4350
6 T A -2.4830
7 D A -3.1930
8 T A -2.3047
9 S A -1.9544
10 R A -2.8738 mutated: WR10A
11 G A -2.7970
12 E A -3.4521
13 L A 0.0000
14 K A -3.0577
15 F A 0.0000
16 Y A -2.1709
17 R A -1.9405
18 I A 0.0055
19 Y A 0.5775
20 V A 0.7962
21 E A -0.6588
22 S A -1.0175
23 H A -1.5194
24 P A -1.1538
25 G A -1.1298
26 L A -1.2964
27 E A -1.6904
28 M A -0.1424
29 N A -0.6545
30 A A -1.1309
31 A A 0.0000
32 R A -0.6032
33 F A 0.0000
34 I A 0.0000
35 V A 0.0000
36 E A -1.5230
37 V A 0.0000
38 R A -2.7438
39 L A -2.5037
40 G A -2.2680
41 G A -2.0289
42 Q A -2.1797
43 S A -1.9007
44 R A -3.0690
45 V A 0.0000
46 K A -2.1557
47 Y A 0.0000
48 N A 0.0000
49 T A 0.0000
50 I A -1.4236
51 L A 0.0000
52 R A -2.1387
53 E A -2.3741
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 -3.5016
68 R A -3.3488
69 S A -2.5124
70 E A -2.8284
71 V A -1.6386
72 E A -2.5890
73 G A -1.3464
74 A A 0.2514
75 Y A 0.9890
76 V A 0.0000
77 P A -0.4024
78 A A -0.3360
79 E A -1.3465
80 V A 0.0000
81 R A -0.6426
82 L A 0.8379
83 A A 0.0009
84 V A 0.0000
85 C A 0.0816
86 A A 0.3766
87 V A 0.0076
88 G A 0.0000
89 N A -1.0011
90 S A -0.6257
91 W A -0.7437
92 V A 0.0000
93 T A -1.6318
94 E A -2.5127
95 L A -1.3326
96 A A -1.4171
97 D A -2.4111
98 Q A -1.7779
99 L A -0.0917
100 F A -0.3341
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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 -1.4322 1.5581 View CSV PDB
4.5 -1.5434 1.5138 View CSV PDB
5.0 -1.6855 1.4627 View CSV PDB
5.5 -1.8332 1.4127 View CSV PDB
6.0 -1.96 1.3721 View CSV PDB
6.5 -2.0462 1.3468 View CSV PDB
7.0 -2.0891 1.3351 View CSV PDB
7.5 -2.1021 1.3306 View CSV PDB
8.0 -2.0998 1.3287 View CSV PDB
8.5 -2.0888 1.3267 View CSV PDB
9.0 -2.0693 1.3218 View CSV PDB