Project name: EEGEPK

Status: done

Started: 2026-06-26 13:17:50
Chain sequence(s) A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREEGEPKFVNQLGSLVEALYLVGERGFFYTDKTRDADDRGIVEQTSISLYQLENYN
input PDB
Selected Chain(s) A
Distance of aggregation 5 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                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/69f200f252b557d/tmp/folded.pdb                (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)
Show buried residues
Minimal score value
-2.4368
Maximal score value
1.975
Average score
-0.34
Total score value
-47.5965
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 0.3813
2 R A -1.6072
3 F A 0.2010
4 P A -0.1923
5 S A 0.0973
6 I A 1.9750
7 F A 0.0000
8 T A -0.0261
9 A A 0.0000
10 V A 0.0000
11 L A 0.0000
12 F A 0.0000
13 A A 0.0628
14 A A 0.0497
15 S A -0.0736
16 S A -0.2187
17 A A 0.1092
18 L A 0.7730
19 A A 0.1755
20 A A 0.0198
21 P A -0.1495
22 V A 0.2501
23 N A -1.1828
24 T A -0.2300
25 T A -0.0101
26 T A 0.0000
27 E A -2.0892
28 D A -2.4283
29 E A -2.1422
30 T A -0.3305
31 A A -0.1175
32 Q A -0.6531
33 I A 0.0461
34 P A -0.1611
35 A A -0.3521
36 E A -1.8239
37 A A -0.2876
38 V A 0.0000
39 I A 0.0000
40 G A -0.1229
41 Y A 1.2641
42 S A -0.2861
43 D A -1.5325
44 L A 0.8600
45 E A -1.5558
46 G A -0.8192
47 D A -1.7332
48 F A -0.1812
49 D A -1.6671
50 V A -0.1814
51 A A 0.0815
52 V A 0.3069
53 L A 0.1970
54 P A -0.1958
55 F A 0.0000
56 S A -0.4141
57 N A -0.2797
58 S A -0.2530
59 T A -0.1186
60 N A -0.3626
61 N A -1.3279
62 G A -0.2444
63 L A 0.1113
64 L A 0.0000
65 F A 0.4770
66 I A 0.1868
67 N A -0.5401
68 T A -0.1688
69 T A 0.0324
70 I A 0.5867
71 A A 0.0765
72 S A -0.1611
73 I A 0.2545
74 A A 0.0000
75 A A -0.0854
76 K A -0.6963
77 E A -0.3533
78 E A -0.3541
79 G A 0.0000
80 V A 0.0000
81 S A 0.0000
82 L A 1.2398
83 E A -1.8482
84 K A -2.1004
85 R A -0.9022
86 E A -0.9440
87 E A -1.9926
88 G A -1.0899
89 E A -1.9301
90 P A -0.6004
91 K A -0.7198
92 F A 0.0000
93 V A 0.4680
94 N A -1.2489
95 Q A -0.4876
97 L A 1.0803
99 G A -0.5039
100 S A -0.2952
102 L A 0.0000
103 V A 0.4893
104 E A -0.3612
105 A A 0.0000
106 L A 0.0000
107 Y A 1.3160
108 L A 0.5931
109 V A 0.2632
111 G A -0.6326
112 E A -1.9992
113 R A -0.9076
114 G A -0.2098
115 F A 0.5022
116 F A 1.6086
117 Y A 1.5484
118 T A -0.0962
119 D A -1.9603
120 K A -1.3111
121 T A -0.5770
122 R A -2.1699
123 D A -2.1019
124 A A -0.5716
125 D A -2.1034
126 D A -2.4368
127 R A -2.1577
128 G A 0.0000
129 I A 0.0000
130 V A 0.4904
131 E A -1.0311
132 Q A -1.3688
135 T A -0.1107
136 S A 0.1482
137 I A 1.8958
139 S A -0.1921
140 L A 0.4934
141 Y A 1.1295
142 Q A -0.0123
143 L A 0.0000
144 E A -1.9185
145 N A -1.6088
146 Y A 0.0000
148 N A -1.2260
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 -0.0259 3.215 View CSV PDB
4.5 -0.0731 3.215 View CSV PDB
5.0 -0.1365 3.215 View CSV PDB
5.5 -0.2074 3.215 View CSV PDB
6.0 -0.2768 3.215 View CSV PDB
6.5 -0.3367 3.215 View CSV PDB
7.0 -0.3822 3.215 View CSV PDB
7.5 -0.4151 3.215 View CSV PDB
8.0 -0.44 3.2149 View CSV PDB
8.5 -0.4594 3.2146 View CSV PDB
9.0 -0.4722 3.2136 View CSV PDB