Project name: 82c508945f679ce

Status: done

Started: 2026-02-16 06:10:02
Chain sequence(s) A: MEHVAFGSEDIENTLAKMDDGQLDGLAFGAIQLDGDGNILQYNAAEGDITGRDPKQVIGKNFFKDVAPCTDSPEFYGKFKEGVASGNLNTMFEYTFDYQMTPTKVKVHMKKALSGDSYWVFVKRV
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                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/82c508945f679ce/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:47)
Show buried residues
Minimal score value
-3.4371
Maximal score value
0.4069
Average score
-1.09
Total score value
-136.2486
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 0.2941
2 E A -0.6966
3 H A -0.7800
4 V A -0.3952
5 A A -0.2446
6 F A -0.2012
7 G A -0.8002
8 S A -1.4693
9 E A -2.9213
10 D A -3.0251
11 I A 0.0000
12 E A -1.5945
13 N A -2.1256
14 T A -1.6607
15 L A 0.0000
16 A A -1.2272
17 K A -2.4042
18 M A 0.0000
19 D A -3.4371
20 D A -3.1429
21 G A -2.5057
22 Q A -2.4087
23 L A 0.0000
24 D A -2.2627
25 G A -1.1022
26 L A 0.0000
27 A A -0.2240
28 F A 0.0000
29 G A 0.0000
30 A A 0.0000
31 I A 0.0000
32 Q A -0.1289
33 L A 0.0000
34 D A -1.6061
35 G A -1.9226
36 D A -2.4167
37 G A 0.0000
38 N A -1.5090
39 I A 0.0000
40 L A 0.1781
41 Q A -0.6863
42 Y A 0.0000
43 N A 0.0000
44 A A -1.7442
45 A A -1.0724
46 E A 0.0000
47 G A -1.9764
48 D A -2.1482
49 I A -1.2235
50 T A -1.2554
51 G A -1.6658
52 R A -2.1419
53 D A -3.1331
54 P A -2.4778
55 K A -2.7533
56 Q A -2.6374
57 V A 0.0000
58 I A -0.7161
59 G A -0.8879
60 K A -1.4130
61 N A -1.7263
62 F A 0.0000
63 F A 0.0000
64 K A -2.5999
65 D A -1.8121
66 V A -0.9406
67 A A 0.0000
68 P A -1.3243
69 C A -0.7799
70 T A 0.0000
71 D A -2.4366
72 S A -1.7063
73 P A -2.0660
74 E A -2.3731
75 F A 0.0000
76 Y A -1.8242
77 G A -2.2770
78 K A -2.2730
79 F A 0.0000
80 K A -2.4588
81 E A -2.7684
82 G A 0.0000
83 V A -1.7664
84 A A -1.0724
85 S A -1.1988
86 G A -1.5051
87 N A -1.9061
88 L A -1.7836
89 N A -1.5953
90 T A -0.4593
91 M A -0.0871
92 F A -0.6877
93 E A -1.9869
94 Y A -1.5145
95 T A -1.5355
96 F A 0.0000
97 D A -1.7500
98 Y A -0.6498
99 Q A -1.2711
100 M A -0.8638
101 T A -0.8652
102 P A -1.2859
103 T A -1.1168
104 K A -2.1624
105 V A 0.0000
106 K A -1.4406
107 V A 0.0000
108 H A 0.0000
109 M A 0.0000
110 K A -0.8542
111 K A -1.1141
112 A A 0.0000
113 L A 0.4069
114 S A -0.3925
115 G A -1.2124
116 D A -2.2217
117 S A 0.0000
118 Y A 0.0000
119 W A 0.0000
120 V A 0.0000
121 F A 0.0000
122 V A 0.0000
123 K A -1.5678
124 R A -1.7777
125 V A 0.0285
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 -0.5338 1.2065 View CSV PDB
4.5 -0.6446 1.067 View CSV PDB
5.0 -0.7737 0.9167 View CSV PDB
5.5 -0.9009 0.7687 View CSV PDB
6.0 -1.0078 0.6352 View CSV PDB
6.5 -1.0832 0.5271 View CSV PDB
7.0 -1.1297 0.4434 View CSV PDB
7.5 -1.158 0.3763 View CSV PDB
8.0 -1.1749 0.3702 View CSV PDB
8.5 -1.1783 0.4211 View CSV PDB
9.0 -1.1607 0.4717 View CSV PDB