Project name: 15A4Dd

Status: done

Started: 2025-10-02 20:59:18
Chain sequence(s) A: EYEFEPDDENMAWYKRLKELDKEWHERNGDPDHLHDDKEIIGFMNKILNYGKSDDPDTRKDFFRKLFTHYAEIGDDPMYLFTREFIVIHVGYTDAELDWFINN
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f1afd5f4e6f064/tmp/folded.pdb                 (00:04:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:56)
Show buried residues
Minimal score value
-4.5375
Maximal score value
1.6498
Average score
-1.6759
Total score value
-172.62
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 E A -1.9338
2 Y A -1.0916
3 E A -2.4215
4 F A 0.0000
5 E A -3.0403
6 P A -2.5920
7 D A -3.1997
8 D A -3.4380
9 E A -3.2681
10 N A -2.3255
11 M A -1.8830
12 A A -1.4157
13 W A -1.3401
14 Y A 0.0000
15 K A -2.4815
16 R A -3.0053
17 L A 0.0000
18 K A -3.1685
19 E A -3.5133
20 L A -2.5801
21 D A 0.0000
22 K A -3.7079
23 E A -3.9013
24 W A -2.9991
25 H A -3.4500
26 E A -4.5375
27 R A -4.0270
28 N A -3.1222
29 G A -2.8119
30 D A -3.2267
31 P A -3.2892
32 D A -2.9237
33 H A -2.5423
34 L A -2.3793
35 H A -2.8634
36 D A -3.8065
37 D A -3.5819
38 K A -3.7084
39 E A -3.4928
40 I A 0.0000
41 I A -2.4322
42 G A -2.2825
43 F A -1.1050
44 M A 0.0000
45 N A -1.7905
46 K A -1.7932
47 I A 0.0000
48 L A 0.0000
49 N A -1.4861
50 Y A -1.0593
51 G A 0.0000
52 K A -1.5669
53 S A -2.1064
54 D A -2.8521
55 D A -2.8919
56 P A -2.6038
57 D A -3.1138
58 T A -2.3543
59 R A -2.2431
60 K A -2.5970
61 D A -2.8661
62 F A -1.7336
63 F A 0.0000
64 R A -2.6676
65 K A -2.5667
66 L A -1.2882
67 F A 0.0000
68 T A -1.5894
69 H A -1.7188
70 Y A -1.0478
71 A A -1.4250
72 E A -1.9673
73 I A -0.6847
74 G A -1.1981
75 D A 0.0000
76 D A -1.5328
77 P A -0.7008
78 M A 0.0000
79 Y A -0.0733
80 L A 0.6529
81 F A 0.0000
82 T A 0.0000
83 R A -0.3073
84 E A -0.7203
85 F A 0.0000
86 I A 0.0000
87 V A 0.2884
88 I A 1.6498
89 H A 0.5820
90 V A 0.2790
91 G A 0.0404
92 Y A -0.4586
93 T A -0.9977
94 D A -2.1613
95 A A -1.2590
96 E A -1.5487
97 L A 0.0000
98 D A -1.7729
99 W A -0.8947
100 F A 0.0000
101 I A -1.6250
102 N A -1.9645
103 N A -1.9951
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.8208 2.6798 View CSV PDB
4.5 -1.0164 2.6452 View CSV PDB
5.0 -1.2649 2.5908 View CSV PDB
5.5 -1.5306 2.5203 View CSV PDB
6.0 -1.7761 2.4395 View CSV PDB
6.5 -1.975 2.3633 View CSV PDB
7.0 -2.1188 2.3097 View CSV PDB
7.5 -2.217 2.2827 View CSV PDB
8.0 -2.284 2.2722 View CSV PDB
8.5 -2.3228 2.2686 View CSV PDB
9.0 -2.3276 2.2674 View CSV PDB