Project name: 57ab5783feef1a0

Status: done

Started: 2026-08-12 08:36:14
Chain sequence(s) A: MKYLLPTAAAGLLLLAAQPAMASGGGGSGGGGSGGGGSMDPLEKLKKLSSEQLYEIQERSMWESWRAHQEGREEEAKKYGLIAHIVMAVQYGWRPGLEAKKKLEELPEEEKEEILKRLEELIEEVANKSGGGGSHHHHHHKLDYKDHDGDYKDHDI
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:11:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/57ab5783feef1a0/tmp/folded.pdb                (00:11:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:05)
Show buried residues
Minimal score value
-4.3504
Maximal score value
3.4327
Average score
-1.3626
Total score value
-212.5644
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 0.4393
2 K A -0.1688
3 Y A 1.8720
4 L A 2.5843
5 L A 2.4302
6 P A 1.0385
7 T A 0.3958
8 A A 0.1196
9 A A 0.1325
10 A A 0.4512
11 G A 0.9023
12 L A 2.6553
13 L A 3.3485
14 L A 3.4327
15 L A 2.7907
16 A A 1.1636
17 A A -0.1177
18 Q A -1.0966
19 P A -0.5414
20 A A 0.2527
21 M A 0.9574
22 A A 0.3356
23 S A -0.3018
24 G A -0.7834
25 G A -1.0749
26 G A -1.1190
27 G A -1.0826
28 S A -0.9287
29 G A -1.1570
30 G A -1.1597
31 G A -1.1943
32 G A -1.1651
33 S A -1.0697
34 G A -1.2056
35 G A -1.1906
36 G A -1.0987
37 G A -1.1138
38 S A -0.9222
39 M A -1.3515
40 D A -2.4083
41 P A -2.4702
42 L A -1.9404
43 E A -3.1967
44 K A -2.7959
45 L A 0.0000
46 K A -3.1249
47 K A -2.9328
48 L A -1.7595
49 S A -1.3197
50 S A -1.1889
51 E A -1.8079
52 Q A -1.5669
53 L A 0.0000
54 Y A -0.1389
55 E A -0.7316
56 I A 0.0000
57 Q A -0.1999
58 E A -0.2404
59 R A -0.0998
60 S A 0.0000
61 M A 0.3885
62 W A 0.5328
63 E A -1.0243
64 S A -1.3501
65 W A -0.8338
66 R A -2.7659
67 A A 0.0000
68 H A -3.8054
69 Q A -3.5053
70 E A -3.7953
71 G A -3.4836
72 R A -3.8645
73 E A -4.3504
74 E A -3.6795
75 E A -3.0193
76 A A 0.0000
77 K A -2.7817
78 K A -1.9136
79 Y A -0.8319
80 G A -0.5769
81 L A 0.0000
82 I A 0.0000
83 A A 0.0000
84 H A -0.5714
85 I A 0.0000
86 V A 0.0000
87 M A 0.4531
88 A A 0.0000
89 V A -0.2711
90 Q A 0.1357
91 Y A 0.9874
92 G A 0.0834
93 W A -0.2713
94 R A -1.8225
95 P A -1.5582
96 G A 0.0000
97 L A -1.4134
98 E A -2.9768
99 A A 0.0000
100 K A -2.8022
101 K A -3.8566
102 K A -3.7152
103 L A 0.0000
104 E A -4.2470
105 E A -3.8254
106 L A -2.9362
107 P A -2.6748
108 E A -4.1264
109 E A -3.8137
110 E A -3.0334
111 K A -3.9972
112 E A -4.0214
113 E A -3.3835
114 I A 0.0000
115 L A -2.6717
116 K A -3.5600
117 R A -2.6861
118 L A 0.0000
119 E A -3.3022
120 E A -3.7489
121 L A 0.0000
122 I A 0.0000
123 E A -4.0617
124 E A -3.9030
125 V A 0.0000
126 A A -2.6638
127 N A -3.4143
128 K A -3.4775
129 S A -2.3678
130 G A -1.9003
131 G A -1.8633
132 G A -1.4899
133 G A -1.5187
134 S A -1.5207
135 H A -2.1781
136 H A -2.5467
137 H A -2.7680
138 H A -2.9844
139 H A -2.7361
140 H A -2.5691
141 K A -2.2370
142 L A -0.4718
143 D A -1.8655
144 Y A -0.9195
145 K A -2.8082
146 D A -3.6378
147 H A -3.4200
148 D A -3.6346
149 G A -2.6943
150 D A -2.7378
151 Y A -1.3813
152 K A -2.9667
153 D A -3.2745
154 H A -2.4857
155 D A -1.9825
156 I A 0.6670
Download PDB file
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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 -1.147 4.4245 View CSV PDB
4.5 -1.2813 4.4245 View CSV PDB
5.0 -1.4498 4.4245 View CSV PDB
5.5 -1.6138 4.4245 View CSV PDB
6.0 -1.7317 4.4245 View CSV PDB
6.5 -1.7802 4.4245 View CSV PDB
7.0 -1.7682 4.4245 View CSV PDB
7.5 -1.7223 4.4245 View CSV PDB
8.0 -1.6608 4.4245 View CSV PDB
8.5 -1.5886 4.4245 View CSV PDB
9.0 -1.5053 4.4245 View CSV PDB