Project name: d746f7dd699754a

Status: done

Started: 2026-01-28 19:43:43
Chain sequence(s) A: MDGEEKTYGGCEGPDAMYVKLISSDGHEFIVKREHALTSGTIKAMLSGPGQFAENETNEVNFREIPSHVLSKVCMYFTYKVRYTNSSTEIPGFPIAPEIALELLMAANFLDC
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                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d746f7dd699754a/tmp/folded.pdb                (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:38)
Show buried residues
Minimal score value
-3.8467
Maximal score value
2.2008
Average score
-0.8671
Total score value
-97.1201
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 -0.1977
2 D A -2.3402
3 G A -2.7363
4 E A -3.8467
5 E A -3.7583
6 K A -2.8693
7 T A -1.2151
8 Y A 0.4438
9 G A -0.4180
10 G A -0.6558
11 C A -1.2557
12 E A -3.1798
13 G A -2.5073
14 P A -1.9151
15 D A -2.2027
16 A A 0.0000
17 M A -0.6339
18 Y A -0.5600
19 V A 0.0000
20 K A -1.0820
21 L A 0.0000
22 I A -1.9288
23 S A 0.0000
24 S A -3.0330
25 D A -3.1073
26 G A -2.4834
27 H A -2.6167
28 E A -2.2991
29 F A -0.2302
30 I A 1.1638
31 V A 0.0000
32 K A -0.8025
33 R A -1.3917
34 E A -1.9593
35 H A -1.1342
36 A A 0.0000
37 L A -0.4739
38 T A -0.5335
39 S A 0.0000
40 G A -0.8030
41 T A -0.7218
42 I A 0.0000
43 K A -1.2913
44 A A -0.4113
45 M A -0.3191
46 L A 0.0000
47 S A -0.5187
48 G A -0.5419
49 P A -0.5925
50 G A -0.7618
51 Q A -1.2873
52 F A -0.8048
53 A A -1.4840
54 E A -2.8473
55 N A -2.9444
56 E A -2.5757
57 T A -2.0940
58 N A 0.0000
59 E A -1.6191
60 V A 0.0000
61 N A -2.5454
62 F A 0.0000
63 R A -3.4316
64 E A -3.1833
65 I A 0.0000
66 P A -1.9009
67 S A -1.6498
68 H A -1.1899
69 V A 0.0000
70 L A 0.0000
71 S A -0.5620
72 K A -0.0745
73 V A 0.0000
74 C A 0.4624
75 M A 0.6154
76 Y A 0.3137
77 F A 0.0000
78 T A -0.4636
79 Y A -0.1811
80 K A -0.7420
81 V A -0.8810
82 R A -1.6944
83 Y A -1.2010
84 T A -1.0182
85 N A -1.6131
86 S A -1.2784
87 S A -0.8315
88 T A -0.9904
89 E A -1.5131
90 I A -0.3389
91 P A -0.2340
92 G A -0.2406
93 F A 0.4257
94 P A 0.1348
95 I A 0.3747
96 A A -0.1226
97 P A -0.6907
98 E A -1.5291
99 I A -0.2780
100 A A 0.8068
101 L A 1.6492
102 E A 0.1469
103 L A 0.9870
104 L A 2.2008
105 M A 1.2460
106 A A 0.0000
107 A A 0.1946
108 N A -0.7227
109 F A 0.1523
110 L A 0.0000
111 D A -1.8503
112 C A -0.5004
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 -0.2277 3.3606 View CSV PDB
4.5 -0.3414 3.3101 View CSV PDB
5.0 -0.4882 3.2417 View CSV PDB
5.5 -0.6425 3.167 View CSV PDB
6.0 -0.7787 3.1439 View CSV PDB
6.5 -0.8735 3.1521 View CSV PDB
7.0 -0.9198 3.1628 View CSV PDB
7.5 -0.9323 3.1748 View CSV PDB
8.0 -0.9276 3.1871 View CSV PDB
8.5 -0.9133 3.1996 View CSV PDB
9.0 -0.8915 3.212 View CSV PDB