Project name: 4663

Status: done

Started: 2026-02-08 20:24:05
Chain sequence(s) A: KGEEIKQMLDEAIEKVKEMLEKMIEEIECMLKKGESSEKILAKAREMAEEILKMVIELANEILCEAQDPNIGKMLQKAIEQVREMLKKMIEEIECMLKKGESSEKILEKAREMAEKILEMVIALANEILCELGVGE
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:07:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/acfeaae737df143/tmp/folded.pdb                (00:07:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:30)
Show buried residues
Minimal score value
-4.7235
Maximal score value
0.0
Average score
-2.0746
Total score value
-282.1487
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 K A -3.2781
2 G A -2.9594
3 E A -3.7845
4 E A -4.2666
5 I A 0.0000
6 K A -3.4181
7 Q A -3.4378
8 M A -2.9091
9 L A 0.0000
10 D A -3.4475
11 E A -3.2589
12 A A 0.0000
13 I A -2.3464
14 E A -3.5828
15 K A -3.1264
16 V A 0.0000
17 K A -3.6124
18 E A -3.7219
19 M A -2.7913
20 L A 0.0000
21 E A -4.0933
22 K A -3.4977
23 M A 0.0000
24 I A 0.0000
25 E A -3.3298
26 E A -2.6955
27 I A 0.0000
28 E A -2.3104
29 C A -1.5953
30 M A 0.0000
31 L A -2.2630
32 K A -2.7583
33 K A -2.8226
34 G A -2.1211
35 E A -2.2768
36 S A -1.8675
37 S A -2.1998
38 E A -3.0429
39 K A -2.9139
40 I A 0.0000
41 L A -2.3407
42 A A -2.4006
43 K A -2.8115
44 A A 0.0000
45 R A -4.1621
46 E A -3.8605
47 M A -3.0710
48 A A 0.0000
49 E A -4.4842
50 E A -3.4250
51 I A 0.0000
52 L A 0.0000
53 K A -2.6629
54 M A -1.7420
55 V A -1.3594
56 I A -1.5487
57 E A -2.5058
58 L A -1.7063
59 A A 0.0000
60 N A -2.4269
61 E A -2.7737
62 I A 0.0000
63 L A -1.7535
64 C A -1.2175
65 E A -2.7253
66 A A 0.0000
67 Q A -1.9260
68 D A -1.9491
69 P A -1.6486
70 N A -2.3668
71 I A 0.0000
72 G A -2.0698
73 K A -2.8904
74 M A -2.4948
75 L A 0.0000
76 Q A -3.0402
77 K A -3.5730
78 A A -2.3457
79 I A -2.6819
80 E A -4.0188
81 Q A -3.6287
82 V A 0.0000
83 R A -4.7235
84 E A -4.2756
85 M A -3.0615
86 L A 0.0000
87 K A -4.4287
88 K A -3.4481
89 M A 0.0000
90 I A 0.0000
91 E A -3.2422
92 E A -2.5978
93 I A 0.0000
94 E A -2.4980
95 C A -1.9525
96 M A 0.0000
97 L A -2.5219
98 K A -3.1513
99 K A -3.0568
100 G A -2.3821
101 E A -2.7684
102 S A -2.3228
103 S A -2.5288
104 E A -3.4737
105 K A -3.8090
106 I A 0.0000
107 L A -3.1345
108 E A -4.1175
109 K A -3.5051
110 A A 0.0000
111 R A -4.4430
112 E A -3.7853
113 M A 0.0000
114 A A 0.0000
115 E A -3.9888
116 K A -2.9168
117 I A 0.0000
118 L A -1.8496
119 E A -2.1986
120 M A -1.0796
121 V A -0.5945
122 I A -0.6500
123 A A -0.7035
124 L A -0.8488
125 A A 0.0000
126 N A -2.1781
127 E A -2.3382
128 I A 0.0000
129 L A -1.7561
130 C A -1.4877
131 E A -2.2500
132 L A -1.5096
133 G A -1.4289
134 V A -1.8560
135 G A -1.9730
136 E A -1.9723
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 -1.8649 1.0696 View CSV PDB
4.5 -2.0369 0.8521 View CSV PDB
5.0 -2.2795 0.5036 View CSV PDB
5.5 -2.5427 0.1972 View CSV PDB
6.0 -2.7639 0.1621 View CSV PDB
6.5 -2.8917 0.158 View CSV PDB
7.0 -2.9054 0.1896 View CSV PDB
7.5 -2.8265 0.2469 View CSV PDB
8.0 -2.6966 0.3217 View CSV PDB
8.5 -2.5452 0.4142 View CSV PDB
9.0 -2.3861 0.524 View CSV PDB