Project name: f92699280c438ff

Status: done

Started: 2026-08-17 03:28:22
Chain sequence(s) A: EVVRKIVPTTTKRPHSGPRSNPGAGRLNNETRPSVQEDSQAFNPDNPYHQQEGESMTFDPRLDHEGICCIECRRSYTHCQKICEPLGGYYPWPYNYQGCRSACRVIMPCSWWVARILGMV
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)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f92699280c438ff/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:57)
Show buried residues
Minimal score value
-3.4458
Maximal score value
2.7868
Average score
-0.5817
Total score value
-69.8033
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 -0.5351
2 V A 1.2392
3 V A 1.1727
4 R A -0.9745
5 K A -0.5742
6 I A 1.6863
7 V A 2.2559
8 P A 1.0310
9 T A 0.1016
10 T A -0.5728
11 T A -1.3316
12 K A -2.6986
13 R A -3.0291
14 P A -2.1762
15 H A -1.7096
16 S A -1.0439
17 G A -1.2683
18 P A -1.4665
19 R A -2.4195
20 S A -1.8608
21 N A -1.9946
22 P A -1.2469
23 G A -0.9672
24 A A -0.9699
25 G A -1.1517
26 R A -1.5575
27 L A -0.6275
28 N A -1.9496
29 N A -2.6517
30 E A -3.1438
31 T A -2.4126
32 R A -2.4541
33 P A -1.1364
34 S A -0.6180
35 V A 0.0194
36 Q A -1.9245
37 E A -3.0442
38 D A -3.2964
39 S A -2.0886
40 Q A -1.7959
41 A A -0.2576
42 F A 0.5941
43 N A -1.3809
44 P A -1.5509
45 D A -2.3853
46 N A -1.4994
47 P A -1.0720
48 Y A -0.0840
49 H A -1.3724
50 Q A -2.7234
51 Q A -2.9981
52 E A -3.4458
53 G A -2.6373
54 E A -2.5149
55 S A -1.1493
56 M A 0.1734
57 T A 0.4153
58 F A 0.7143
59 D A -0.6996
60 P A -1.6726
61 R A -2.7920
62 L A -1.4742
63 D A -2.5613
64 H A -2.8986
65 E A -2.5753
66 G A -1.0960
67 I A 1.0317
68 C A 1.6460
69 C A 1.1851
70 I A 1.5025
71 E A -1.3128
72 C A -1.0504
73 R A -2.6582
74 R A -2.6959
75 S A -0.5356
76 Y A -0.0188
77 T A 0.2693
78 H A -0.5841
79 C A -0.5003
80 Q A -2.1703
81 K A -2.3937
82 I A -1.2526
83 C A -0.8644
84 E A -0.9665
85 P A 0.1774
86 L A 0.7244
87 G A 0.5637
88 G A 1.1462
89 Y A 2.2048
90 Y A 2.2318
91 P A 1.4686
92 W A 1.7700
93 P A 1.1876
94 Y A 1.5441
95 N A 0.1680
96 Y A 0.6439
97 Q A -0.7588
98 G A -0.7607
99 C A -1.0123
100 R A -2.5106
101 S A -1.7947
102 A A -1.2379
103 C A -0.4116
104 R A -0.7447
105 V A 1.2768
106 I A 0.4635
107 M A 0.7077
108 P A 0.0000
109 C A 0.9892
110 S A 0.5458
111 W A 1.4976
112 W A 2.3681
113 V A 2.4195
114 A A 1.9009
115 R A 1.2006
116 I A 2.7868
117 L A 2.7350
118 G A 1.5588
119 M A 2.2703
120 V A 2.3754
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 -0.1075 6.2279 View CSV PDB
4.5 -0.1863 6.2279 View CSV PDB
5.0 -0.2814 6.2279 View CSV PDB
5.5 -0.3743 6.2279 View CSV PDB
6.0 -0.4475 6.2279 View CSV PDB
6.5 -0.4932 6.2279 View CSV PDB
7.0 -0.515 6.2279 View CSV PDB
7.5 -0.5223 6.2277 View CSV PDB
8.0 -0.5215 6.2271 View CSV PDB
8.5 -0.5133 6.2253 View CSV PDB
9.0 -0.4961 6.2196 View CSV PDB