Project name: a743e39458d33b2

Status: done

Started: 2026-07-15 12:21:33
Chain sequence(s) A: MRLIKLLALAAPLTLLLPLSAQAAWPAGARADYMKDCTAAASQNIDAKSAEKHCACGADKLNEKFTTEEIKELMSKTKQPSADLRTRALDAIAACRVVK
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 globular. Max 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                                          (00:01:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a743e39458d33b2/tmp/folded.pdb                (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:05)
Show buried residues
Minimal score value
-4.234
Maximal score value
1.4321
Average score
-1.3052
Total score value
-129.2155
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 M A 0.6330
2 R A -0.7894
3 L A 0.1951
4 I A 0.0950
5 K A 0.2132
6 L A 0.6297
7 L A 0.0000
8 A A 0.0000
9 L A 0.4703
10 A A 0.3295
11 A A 0.2539
12 P A 0.0000
13 L A -0.3504
14 T A -0.0704
15 L A 0.0000
16 L A 0.0000
17 L A -0.0531
18 P A -0.3627
19 L A 0.0000
20 S A -0.4350
21 A A -0.2438
22 Q A 0.0000
23 A A 0.1316
24 A A 0.3049
25 W A 0.2253
26 P A -0.3074
27 A A -0.6971
28 G A -1.0666
29 A A -0.8078
30 R A -1.9934
31 A A -1.7938
32 D A -2.8459
33 Y A -1.6250
34 M A -1.1886
35 K A -2.3778
36 D A -1.9249
37 C A 0.0000
38 T A -1.2671
39 A A -1.3452
40 A A -1.1165
41 A A 0.0000
42 S A -2.0573
43 Q A -2.0923
44 N A -2.0092
45 I A -1.7239
46 D A -3.0945
47 A A -2.7654
48 K A -3.3494
49 S A -2.6573
50 A A 0.0000
51 E A -3.3018
52 K A -3.1766
53 H A -1.8424
54 C A -1.7793
55 A A -1.9521
56 C A -1.0988
57 G A 0.0000
58 A A -2.6430
59 D A -3.6849
60 K A -3.9119
61 L A -2.9473
62 N A -3.6014
63 E A -4.2340
64 K A -3.6540
65 F A -2.8089
66 T A -2.4440
67 T A -2.2733
68 E A -2.9996
69 E A -2.6855
70 I A -2.0964
71 K A -3.1283
72 E A -3.2798
73 L A 0.0000
74 M A -2.3170
75 S A -2.5185
76 K A -3.1562
77 T A 0.0000
78 K A -2.9788
79 Q A -2.6105
80 P A -2.2811
81 S A -1.8535
82 A A -1.7846
83 D A -3.2212
84 L A 0.0000
85 R A -2.3816
86 T A -2.3408
87 R A -2.9109
88 A A 0.0000
89 L A -1.0882
90 D A -2.1562
91 A A -0.8919
92 I A 0.0000
93 A A -0.0903
94 A A 0.3006
95 C A 0.9798
96 R A 0.4505
97 V A 1.2977
98 V A 1.4321
99 K A -0.6219
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.1764 3.0436 View CSV PDB
4.5 -1.2971 3.0436 View CSV PDB
5.0 -1.4349 3.0436 View CSV PDB
5.5 -1.566 3.0436 View CSV PDB
6.0 -1.6618 3.0436 View CSV PDB
6.5 -1.7009 3.0436 View CSV PDB
7.0 -1.6867 3.0436 View CSV PDB
7.5 -1.6373 3.0436 View CSV PDB
8.0 -1.5658 3.0436 View CSV PDB
8.5 -1.4744 3.0436 View CSV PDB
9.0 -1.3598 3.0436 View CSV PDB