Project name: ea7705d29529299

Status: done

Started: 2026-04-09 09:11:06
Chain sequence(s) A: PAADRAAALLERGRRLLAEEEAGGDGSLLARGRAYLEAGRLVEAEPLPDEEIEPLVAELEREAAAREKEEREALRKEYELEEKLKNDPKLQLIGKVFKLEEATVNKKGTLKYGDKKIPIESEEDLPAGVTVKVVKVEGDVLYIEPVED
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:05:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ea7705d29529299/tmp/folded.pdb                (00:05:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:12)
Show buried residues
Minimal score value
-5.348
Maximal score value
0.8521
Average score
-2.1103
Total score value
-312.3238
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 P A -1.0645
2 A A -1.8516
3 A A -1.7103
4 D A -2.5453
5 R A -2.5475
6 A A 0.0000
7 A A -1.8532
8 A A -1.6254
9 L A 0.0000
10 L A -2.5845
11 E A -2.6976
12 R A -3.1138
13 G A 0.0000
14 R A -3.7161
15 R A -3.9011
16 L A -2.7540
17 L A -2.5701
18 A A -2.6582
19 E A -3.3386
20 E A -2.8478
21 E A -2.9272
22 A A -1.9259
23 G A -2.0543
24 G A -2.3322
25 D A -2.5871
26 G A -1.7905
27 S A -0.8915
28 L A -1.3947
29 L A -1.1818
30 A A -1.6657
31 R A -1.8691
32 G A 0.0000
33 R A -2.1945
34 A A 0.0000
35 Y A -2.0705
36 L A -2.1702
37 E A -2.2903
38 A A 0.0000
39 G A 0.0000
40 R A -2.8891
41 L A -1.7765
42 V A 0.0000
43 E A -3.3496
44 A A -2.0373
45 E A -2.4910
46 P A -1.9324
47 L A -1.6225
48 P A -2.0152
49 D A -3.7251
50 E A -3.9343
51 E A -3.6353
52 I A 0.0000
53 E A -3.2485
54 P A -2.4891
55 L A -1.7671
56 V A 0.0000
57 A A -2.2499
58 E A -3.2127
59 L A -2.7915
60 E A -3.3176
61 R A -3.8058
62 E A -3.6036
63 A A -3.1614
64 A A -2.8369
65 A A -3.3008
66 R A -4.7126
67 E A -4.0424
68 K A -4.8502
69 E A -5.3480
70 E A -5.1653
71 R A -5.2167
72 E A -4.9306
73 A A -3.5399
74 L A -2.6905
75 R A -3.5284
76 K A -3.5414
77 E A -2.8908
78 Y A -1.8236
79 E A -2.6147
80 L A -1.7629
81 E A -3.4843
82 E A -4.1619
83 K A -3.2977
84 L A -2.6709
85 K A -3.8275
86 N A -3.4991
87 D A -2.8013
88 P A -1.9343
89 K A -1.4206
90 L A -0.9347
91 Q A -1.1763
92 L A 0.0000
93 I A 0.7290
94 G A -0.0050
95 K A -0.2339
96 V A 0.8521
97 F A -0.4537
98 K A -2.1723
99 L A 0.0000
100 E A -3.4802
101 E A -2.9593
102 A A -1.9036
103 T A 0.0000
104 V A -1.0078
105 N A -2.7223
106 K A -4.1570
107 K A -3.2250
108 G A -2.1104
109 T A -1.9015
110 L A 0.0000
111 K A -3.4155
112 Y A -1.7573
113 G A -2.1147
114 D A -3.2858
115 K A -3.6883
116 K A -3.3562
117 I A 0.0000
118 P A -1.6265
119 I A 0.0000
120 E A -2.6935
121 S A 0.0000
122 E A -4.1440
123 E A -4.5524
124 D A -3.9759
125 L A 0.0000
126 P A -1.2394
127 A A -1.9670
128 G A -1.6668
129 V A -0.9907
130 T A -0.7476
131 V A 0.0000
132 K A -0.6258
133 V A 0.0000
134 V A 0.1773
135 K A -1.2204
136 V A -1.4624
137 E A -2.6038
138 G A -2.1478
139 D A -2.4379
140 V A -1.7432
141 L A 0.0000
142 Y A -1.2447
143 I A 0.0000
144 E A -2.1405
145 P A -1.4185
146 V A -0.6724
147 E A -2.5560
148 D A -2.4703
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 -1.8007 2.0403 View CSV PDB
4.5 -2.0073 1.8175 View CSV PDB
5.0 -2.2853 1.5386 View CSV PDB
5.5 -2.5899 1.3919 View CSV PDB
6.0 -2.8661 1.2556 View CSV PDB
6.5 -3.0582 1.1192 View CSV PDB
7.0 -3.138 0.9836 View CSV PDB
7.5 -3.1276 1.151 View CSV PDB
8.0 -3.0667 1.4282 View CSV PDB
8.5 -2.9783 1.7115 View CSV PDB
9.0 -2.8697 1.9954 View CSV PDB