Project name: 3fe2f35b7a3067c

Status: done

Started: 2026-04-10 10:44:20
Chain sequence(s) A: DYKATQKIAFSATRTINVPLRRDQTIRFDHVITNMNNNYEPRSGKFTCKVPGLYYFTYHASSRGNLCVNLMRGRERAQKVVTFCDYAYNTFQVTTGGMVLKLEQGENVFLQATDKNSLLGMEGANSIFSGFLLFPD
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3fe2f35b7a3067c/tmp/folded.pdb                (00:02:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:00)
Show buried residues
Minimal score value
-4.6468
Maximal score value
2.1488
Average score
-0.6635
Total score value
-90.2309
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 D A -1.3651
2 Y A 0.1133
3 K A -0.7399
4 A A -0.4973
5 T A -0.8097
6 Q A -1.1590
7 K A -1.8662
8 I A 0.0000
9 A A -0.1668
10 F A 0.0000
11 S A 0.8987
12 A A 0.0000
13 T A -0.0533
14 R A 0.0000
15 T A -0.6775
16 I A 0.0606
17 N A -0.1502
18 V A 0.9858
19 P A -0.3202
20 L A 0.0000
21 R A -3.7781
22 R A -4.6468
23 D A -3.7233
24 Q A -2.8668
25 T A -1.4903
26 I A 0.0000
27 R A -1.5581
28 F A 0.0000
29 D A -1.0340
30 H A -0.4441
31 V A 1.2245
32 I A 2.1488
33 T A 0.8236
34 N A -0.2461
35 M A -0.9852
36 N A -2.2253
37 N A -2.0401
38 N A 0.0000
39 Y A 0.0000
40 E A -1.6130
41 P A -1.7975
42 R A -2.4929
43 S A -1.5129
44 G A 0.0000
45 K A -1.1529
46 F A 0.0000
47 T A -1.5345
48 C A 0.0000
49 K A -2.1138
50 V A -1.1733
51 P A -1.8753
52 G A 0.0000
53 L A 0.5681
54 Y A 0.0000
55 Y A 1.5564
56 F A 0.0000
57 T A 0.2344
58 Y A 0.0000
59 H A -0.4246
60 A A 0.0000
61 S A 0.0000
62 S A 0.0000
63 R A -1.2886
64 G A -0.9835
65 N A -1.2389
66 L A 0.0000
67 C A 0.0000
68 V A 0.0000
69 N A -0.5720
70 L A 0.0000
71 M A 0.0000
72 R A -2.1961
73 G A -3.0051
74 R A -3.9253
75 E A -3.7776
76 R A -3.6732
77 A A 0.0000
78 Q A -2.8732
79 K A -2.0219
80 V A -0.4086
81 V A 0.1421
82 T A 0.3155
83 F A 0.5689
84 C A 0.3037
85 D A -0.1024
86 Y A 0.5284
87 A A 0.2589
88 Y A 0.5600
89 N A -1.0721
90 T A -0.1509
91 F A 0.8070
92 Q A 0.0250
93 V A 0.7311
94 T A 0.0000
95 T A 0.0311
96 G A 0.1312
97 G A 0.2749
98 M A 0.9946
99 V A 1.4301
100 L A 0.0000
101 K A -1.5272
102 L A 0.0000
103 E A -3.4324
104 Q A -2.8018
105 G A -2.3242
106 E A -2.7765
107 N A -2.1362
108 V A 0.0000
109 F A 0.0000
110 L A 0.0000
111 Q A 0.0000
112 A A 0.0000
113 T A -2.9941
114 D A -3.7680
115 K A -2.4608
116 N A -2.3647
117 S A -1.3163
118 L A -0.5042
119 L A -0.3039
120 G A 0.0000
121 M A -1.2058
122 E A -2.2184
123 G A -1.5902
124 A A 0.0000
125 N A -1.5477
126 S A 0.0000
127 I A -0.0719
128 F A 0.0000
129 S A 0.4070
130 G A 0.0000
131 F A 1.5002
132 L A 1.3257
133 L A 1.9195
134 F A 1.8479
135 P A -0.0237
136 D A -1.7564
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 -0.609 4.797 View CSV PDB
4.5 -0.6635 4.7156 View CSV PDB
5.0 -0.7264 4.6239 View CSV PDB
5.5 -0.7854 4.5348 View CSV PDB
6.0 -0.8298 4.4601 View CSV PDB
6.5 -0.8541 4.407 View CSV PDB
7.0 -0.8606 4.3717 View CSV PDB
7.5 -0.856 4.3465 View CSV PDB
8.0 -0.8446 4.3284 View CSV PDB
8.5 -0.8261 4.3215 View CSV PDB
9.0 -0.7989 4.3358 View CSV PDB