Project name: 505ab2d9e9da1e2

Status: done

Started: 2026-01-28 19:05:54
Chain sequence(s) A: MDGEEKTYGGCEGPDAMYVKLISSDGHEFIVKREHALTSGTIKAMLSGPGQFAENETNEVNFREIPSHVLSKVCMYFTCKVRYTNSSTEIPEFPIAPEIALELLMAANFLDC
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                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/505ab2d9e9da1e2/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:22)
Show buried residues
Minimal score value
-3.8441
Maximal score value
2.0423
Average score
-0.8398
Total score value
-94.0521
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 -0.1460
2 D A -2.3381
3 G A -2.7393
4 E A -3.8441
5 E A -3.7237
6 K A -2.8694
7 T A -1.2682
8 Y A 0.2494
9 G A -0.6827
10 G A -1.0307
11 C A -1.2732
12 E A -2.9899
13 G A -2.5856
14 P A -1.9613
15 D A -2.5664
16 A A 0.0000
17 M A -0.7263
18 Y A -0.5545
19 V A 0.0000
20 K A -0.8094
21 L A 0.0000
22 I A -1.7848
23 S A 0.0000
24 S A -3.0302
25 D A -3.1057
26 G A -2.4601
27 H A -2.6020
28 E A -2.1841
29 F A -0.1238
30 I A 1.3505
31 V A 0.0000
32 K A -0.8755
33 R A -1.4475
34 E A -2.0753
35 H A -1.2483
36 A A 0.0000
37 L A -0.8125
38 T A -0.6373
39 S A 0.0000
40 G A -0.8766
41 T A -0.7935
42 I A 0.0000
43 K A -1.4081
44 A A -0.5690
45 M A -0.7099
46 L A 0.0000
47 S A -0.6023
48 G A -0.5083
49 P A -0.3406
50 G A -0.3655
51 Q A -0.3356
52 F A 0.7009
53 A A -0.3261
54 E A -1.5335
55 N A -1.6648
56 E A -2.5106
57 T A -1.8065
58 N A 0.0000
59 E A -1.4820
60 V A 0.0000
61 N A -2.4545
62 F A 0.0000
63 R A -3.4297
64 E A -3.2904
65 I A 0.0000
66 P A -1.9132
67 S A -1.6694
68 H A -1.2410
69 V A 0.0000
70 L A 0.0000
71 S A -0.5181
72 K A -0.0789
73 V A 0.0000
74 C A 0.4852
75 M A 0.6450
76 Y A 0.4034
77 F A 0.0000
78 T A -0.4491
79 C A 0.0160
80 K A -0.4561
81 V A -0.8440
82 R A -1.5261
83 Y A -0.9771
84 T A -0.8824
85 N A -1.6095
86 S A -1.1480
87 S A -0.7242
88 T A -0.9460
89 E A -1.1575
90 I A 0.3342
91 P A -0.4778
92 E A -1.4822
93 F A -0.2340
94 P A -0.3274
95 I A 0.1879
96 A A -0.0983
97 P A -0.7034
98 E A -1.5395
99 I A -0.3181
100 A A 0.7404
101 L A 1.5387
102 E A 0.0060
103 L A 0.0000
104 L A 2.0423
105 M A 1.2257
106 A A 0.0000
107 A A 0.0751
108 N A -0.8292
109 F A 0.0769
110 L A 0.0000
111 D A -1.9211
112 C A -0.5547
Download PDB file
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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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.1122 4.3525 View CSV PDB
4.5 -0.232 4.2487 View CSV PDB
5.0 -0.3861 4.0977 View CSV PDB
5.5 -0.5483 3.9241 View CSV PDB
6.0 -0.6927 3.7551 View CSV PDB
6.5 -0.7959 3.6182 View CSV PDB
7.0 -0.8493 3.5328 View CSV PDB
7.5 -0.8652 3.4931 View CSV PDB
8.0 -0.8606 3.4783 View CSV PDB
8.5 -0.8445 3.4733 View CSV PDB
9.0 -0.8205 3.4717 View CSV PDB