Project name: 9c3d802aa906d63

Status: done

Started: 2026-06-24 19:52:57
Chain sequence(s) A: MDFTERLDRLVKYAKEIAKWYKESGDPDFANSVDNVLGHLENIRKAFKHGDPARAMDHVSNVVGSLDSIQTSFKQTGNPEIATRWQELTQEVRELYAYLG
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9c3d802aa906d63/tmp/folded.pdb                (00:03:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:03)
Show buried residues
Minimal score value
-3.9953
Maximal score value
0.3736
Average score
-1.4755
Total score value
-147.5535
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 -0.1668
2 D A -1.6282
3 F A -0.9727
4 T A -1.8419
5 E A -2.5946
6 R A -1.9306
7 L A 0.0000
8 D A -2.3276
9 R A -2.5357
10 L A 0.0000
11 V A 0.0000
12 K A -2.9754
13 Y A -2.4200
14 A A 0.0000
15 K A -3.1105
16 E A -3.7044
17 I A 0.0000
18 A A 0.0000
19 K A -3.7169
20 W A -2.4866
21 Y A -2.5925
22 K A -3.9953
23 E A -3.2526
24 S A -2.1358
25 G A -2.1655
26 D A -2.5932
27 P A -2.5023
28 D A -2.8060
29 F A -1.7925
30 A A 0.0000
31 N A -3.2756
32 S A -1.9487
33 V A 0.0000
34 D A -3.4501
35 N A -2.5450
36 V A 0.0000
37 L A 0.0000
38 G A -2.0801
39 H A -2.3492
40 L A 0.0000
41 E A -2.9348
42 N A -3.1101
43 I A 0.0000
44 R A -3.1395
45 K A -3.6738
46 A A -2.8064
47 F A -2.0436
48 K A -3.1283
49 H A -2.5404
50 G A -1.8985
51 D A -1.7172
52 P A -1.2949
53 A A -1.3107
54 R A -2.6534
55 A A 0.0000
56 M A -1.2044
57 D A -2.7313
58 H A -2.5311
59 V A 0.0000
60 S A -1.5569
61 N A -2.0377
62 V A 0.0000
63 V A 0.0000
64 G A -1.1830
65 S A -1.0650
66 L A 0.0000
67 D A -0.9880
68 S A -0.6917
69 I A -0.5338
70 Q A -1.1480
71 T A -0.8215
72 S A -0.9177
73 F A -1.0437
74 K A -2.2835
75 Q A -2.1497
76 T A -1.3875
77 G A -1.6123
78 N A -1.7586
79 P A -1.5929
80 E A -2.4033
81 I A 0.0000
82 A A -1.5366
83 T A -1.5308
84 R A -2.2193
85 W A 0.0000
86 Q A -1.8885
87 E A -1.6115
88 L A 0.0000
89 T A 0.0000
90 Q A -1.8245
91 E A 0.0000
92 V A 0.0000
93 R A -1.1506
94 E A -0.6625
95 L A 0.0000
96 Y A -0.0181
97 A A 0.0640
98 Y A 0.2543
99 L A 0.3736
100 G A -0.0135
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 -1.3259 1.1194 View CSV PDB
4.5 -1.4239 1.1091 View CSV PDB
5.0 -1.5367 1.0953 View CSV PDB
5.5 -1.6417 1.0803 View CSV PDB
6.0 -1.7156 1.0664 View CSV PDB
6.5 -1.7457 1.056 View CSV PDB
7.0 -1.7383 1.0502 View CSV PDB
7.5 -1.7085 1.0477 View CSV PDB
8.0 -1.6656 1.0467 View CSV PDB
8.5 -1.6106 1.046 View CSV PDB
9.0 -1.5404 1.0447 View CSV PDB