Project name: 1778

Status: done

Started: 2026-02-08 20:55:39
Chain sequence(s) A: SAEEIKKMLEQAIEEVERMLRKMIEEIGCMLEKGAPSEEILEKAREMAEKILEMVKKLAEKILCEAKDPKIKQMLDEAIEKVKEMLERMIEEIGCMLEKGAPSEEILEKAEKMAREILEMVRALAQEILCELGAGE
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                                          (00:07:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e8c7694bd39833/tmp/folded.pdb                 (00:07:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:57)
Show buried residues
Minimal score value
-4.6311
Maximal score value
0.0
Average score
-2.2164
Total score value
-301.4236
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 S A -1.7908
2 A A -2.5773
3 E A -3.5540
4 E A -4.0437
5 I A 0.0000
6 K A -3.7984
7 K A -4.0804
8 M A -3.0433
9 L A 0.0000
10 E A -4.1448
11 Q A -3.1302
12 A A 0.0000
13 I A -2.8913
14 E A -3.6615
15 E A -2.9723
16 V A 0.0000
17 E A -3.4089
18 R A -3.7376
19 M A -2.8156
20 L A 0.0000
21 R A -4.3098
22 K A -3.6373
23 M A 0.0000
24 I A 0.0000
25 E A -3.0618
26 E A -2.3979
27 I A 0.0000
28 G A 0.0000
29 C A -1.1280
30 M A -1.6222
31 L A -1.6644
32 E A -2.7273
33 K A -2.5548
34 G A -1.7354
35 A A -1.6697
36 P A -1.5330
37 S A -2.1057
38 E A -3.4239
39 E A -3.6194
40 I A 0.0000
41 L A -2.9235
42 E A -4.0999
43 K A -3.5158
44 A A 0.0000
45 R A -4.4657
46 E A -3.9176
47 M A -3.0320
48 A A 0.0000
49 E A -4.0831
50 K A -3.2606
51 I A 0.0000
52 L A -2.6931
53 E A -3.3414
54 M A -2.4450
55 V A -2.1529
56 K A -3.4362
57 K A -3.6041
58 L A 0.0000
59 A A 0.0000
60 E A -3.6338
61 K A -2.8826
62 I A 0.0000
63 L A -2.5442
64 C A -1.5234
65 E A -2.3231
66 A A -2.4204
67 K A -2.6904
68 D A -3.0602
69 P A -2.7218
70 K A -3.5268
71 I A 0.0000
72 K A -3.8810
73 Q A -3.4536
74 M A -2.7263
75 L A 0.0000
76 D A -3.8767
77 E A -3.4794
78 A A -2.4574
79 I A -2.7178
80 E A -3.5928
81 K A -3.1024
82 V A 0.0000
83 K A -3.4757
84 E A -3.8877
85 M A -3.0501
86 L A 0.0000
87 E A -4.6311
88 R A -4.1116
89 M A 0.0000
90 I A 0.0000
91 E A -3.1894
92 E A -2.2768
93 I A 0.0000
94 G A 0.0000
95 C A -1.0077
96 M A -1.5354
97 L A -1.6148
98 E A -2.6967
99 K A -2.5500
100 G A -1.7441
101 A A -1.6706
102 P A -1.5353
103 S A -2.1010
104 E A -3.4254
105 E A -3.5524
106 I A 0.0000
107 L A -2.7102
108 E A -3.7791
109 K A -3.1202
110 A A 0.0000
111 E A -3.7854
112 K A -3.4405
113 M A -2.9295
114 A A 0.0000
115 R A -4.1468
116 E A -3.8291
117 I A 0.0000
118 L A -2.7692
119 E A -3.3640
120 M A -2.0922
121 V A -1.9353
122 R A -3.3431
123 A A -1.9309
124 L A -1.6078
125 A A 0.0000
126 Q A -2.5841
127 E A -2.5601
128 I A 0.0000
129 L A -1.3958
130 C A -1.0242
131 E A -2.3538
132 L A -1.6965
133 G A -1.5289
134 A A -1.1380
135 G A -1.6223
136 E A -2.2551
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 -2.0189 1.0704 View CSV PDB
4.5 -2.212 0.8953 View CSV PDB
5.0 -2.4892 0.6229 View CSV PDB
5.5 -2.7999 0.2961 View CSV PDB
6.0 -3.0769 0.0 View CSV PDB
6.5 -3.2578 0.0 View CSV PDB
7.0 -3.3129 0.0 View CSV PDB
7.5 -3.2634 0.0 View CSV PDB
8.0 -3.1542 0.0 View CSV PDB
8.5 -3.0183 0.0 View CSV PDB
9.0 -2.8715 0.0 View CSV PDB