Project name: aa570aed8d594e5

Status: done

Started: 2025-12-12 06:03:05
Chain sequence(s) A: GKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQL
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
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aa570aed8d594e5/tmp/folded.pdb                (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)
Show buried residues
Minimal score value
-3.4205
Maximal score value
2.8888
Average score
-0.1184
Total score value
-8.2893
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
31 G A -1.3108
32 K A -2.5367
33 T A -2.3988
34 K A -2.6426
35 E A -2.8948
36 G A -1.2666
37 V A 0.9304
38 L A 2.8888
39 Y A 2.8596
40 V A 2.5518
41 G A 0.8263
42 S A -0.4318
43 K A -2.0456
44 T A -2.4138
45 K A -2.9318
46 E A -2.5043
47 G A -0.6436
48 V A 1.4790
49 V A 2.4079
50 H A 0.4441
51 G A 0.4496
52 V A 1.5249
53 A A 0.9158
54 T A 1.2446
55 V A 1.2062
56 A A -0.8735
57 E A -2.5191
58 K A -3.1938
59 T A -2.8225
60 K A -3.4205
61 E A -2.9023
62 Q A -1.4031
63 V A 1.0235
64 T A 0.9695
65 N A 0.3268
66 V A 1.6261
67 G A 0.2304
68 G A -0.0470
69 A A 0.9641
70 V A 2.5127
71 V A 2.7961
72 T A 1.6870
73 G A 1.3676
74 V A 2.0139
75 T A 1.0690
76 A A 1.7154
77 V A 2.0766
78 A A 0.6577
79 Q A -1.2626
80 K A -2.1900
81 T A -0.8913
82 V A 0.2763
83 E A -1.2352
84 G A -1.0365
85 A A -0.6940
86 G A -0.6763
87 S A 0.2795
88 I A 1.6631
89 A A 1.0892
90 A A 0.8321
91 A A 0.3622
92 T A 0.6815
93 G A 1.0376
94 F A 2.2647
95 V A 1.3099
96 K A -1.7465
97 K A -3.1217
98 D A -3.1708
99 Q A -1.9262
100 L A 0.3033
Download PDB file
View in 3Dmol

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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.1424 4.4426 View CSV PDB
4.5 -0.203 4.4436 View CSV PDB
5.0 -0.2788 4.4467 View CSV PDB
5.5 -0.3479 4.4559 View CSV PDB
6.0 -0.3826 4.4804 View CSV PDB
6.5 -0.3582 4.5326 View CSV PDB
7.0 -0.2745 4.6151 View CSV PDB
7.5 -0.1537 4.717 View CSV PDB
8.0 -0.0163 4.8272 View CSV PDB
8.5 0.1278 4.9402 View CSV PDB
9.0 0.2756 5.0537 View CSV PDB