Project name: 5b0e8db0f9edf03

Status: done

Started: 2026-06-04 12:49:48
Chain sequence(s) A: VSQVRQNYHSDCEAAVNRMLNLELYASYTYSSMYAFFDRDDVALHNVAEFFKEHSHEEREHAEKFMKYQNKRGGRVVLQDIKKPERDEWGNTLEAMQAALQLEKTVNQALLDLHKLATDKVDPHLCDFLESEYLEEQVKDIKRIGDFITNLKRLGLPENGMGEYLFDKHSV
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5b0e8db0f9edf03/tmp/folded.pdb                (00:04:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:43)
Show buried residues
Minimal score value
-4.0849
Maximal score value
1.4805
Average score
-1.153
Total score value
-197.1691
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 V A 1.3321
2 S A 0.1718
3 Q A -0.2099
4 V A 0.4535
5 R A -0.9371
6 Q A -1.6839
7 N A -2.0868
8 Y A 0.0000
9 H A -1.6525
10 S A -1.5168
11 D A -1.9328
12 C A 0.0000
13 E A -1.3191
14 A A -1.1646
15 A A -1.3413
16 V A 0.0000
17 N A 0.0000
18 R A -1.6003
19 M A 0.0000
20 L A 0.0000
21 N A -0.9325
22 L A -0.2491
23 E A 0.0000
24 L A -0.9870
25 Y A -0.5514
26 A A 0.0000
27 S A 0.0000
28 Y A -0.3301
29 T A 0.0000
30 Y A 0.0000
31 S A -0.4194
32 S A -1.2858
33 M A 0.0000
34 Y A -0.8930
35 A A -1.0816
36 F A 0.0000
37 F A 0.0000
38 D A -2.5902
39 R A -2.6320
40 D A -3.2708
41 D A -2.8895
42 V A -1.8247
43 A A -1.6944
44 L A -1.3550
45 H A -2.0663
46 N A -1.7441
47 V A 0.0000
48 A A 0.0000
49 E A -2.8096
50 F A 0.0000
51 F A 0.0000
52 K A -2.4398
53 E A -3.3634
54 H A 0.0000
55 S A 0.0000
56 H A -3.3344
57 E A -3.6560
58 E A 0.0000
59 R A -3.6526
60 E A -3.8853
61 H A 0.0000
62 A A 0.0000
63 E A -3.2497
64 K A -2.5076
65 F A 0.0000
66 M A -1.8614
67 K A -2.9765
68 Y A 0.0000
69 Q A 0.0000
70 N A -2.8525
71 K A -2.7785
72 R A -2.3374
73 G A 0.0000
74 G A 0.0000
75 R A -1.4080
76 V A -0.0209
77 V A 1.4805
78 L A 0.5673
79 Q A -1.5431
80 D A -2.5828
81 I A -1.6110
82 K A -2.9996
83 K A -3.3369
84 P A 0.0000
85 E A -3.5081
86 R A -4.0849
87 D A -4.0744
88 E A -3.5187
89 W A 0.0000
90 G A -1.9859
91 N A -1.5337
92 T A 0.0000
93 L A 0.0000
94 E A -2.1866
95 A A 0.0000
96 M A 0.0000
97 Q A -1.3365
98 A A -1.3709
99 A A 0.0000
100 L A -1.3367
101 Q A -1.6514
102 L A 0.0000
103 E A 0.0000
104 K A -1.8528
105 T A -1.3793
106 V A 0.0000
107 N A -1.3800
108 Q A -1.7875
109 A A -1.4596
110 L A 0.0000
111 L A -1.0387
112 D A -1.7517
113 L A 0.0000
114 H A -1.9323
115 K A -2.2915
116 L A -1.6996
117 A A 0.0000
118 T A -1.3596
119 D A -2.0555
120 K A -1.6649
121 V A 0.1654
122 D A 0.0000
123 P A -0.8332
124 H A -1.5035
125 L A 0.0000
126 C A -1.4298
127 D A -2.6037
128 F A -1.6270
129 L A 0.0000
130 E A -2.8365
131 S A -2.1693
132 E A -2.0270
133 Y A 0.0000
134 L A -1.7213
135 E A -2.5344
136 E A -2.1363
137 Q A 0.0000
138 V A -0.6084
139 K A -2.3701
140 D A -1.8406
141 I A -1.6020
142 K A -2.2803
143 R A -2.0096
144 I A 0.0000
145 G A -1.5899
146 D A -1.8694
147 F A -1.1969
148 I A 0.0000
149 T A -1.6702
150 N A -1.8912
151 L A 0.0000
152 K A -3.1066
153 R A -2.7063
154 L A -1.4617
155 G A -2.0753
156 L A 0.0000
157 P A -2.1162
158 E A -2.4930
159 N A -1.6015
160 G A -0.5180
161 M A 0.8915
162 G A 0.0000
163 E A -0.1149
164 Y A 1.1273
165 L A 0.7248
166 F A 0.0000
167 D A 0.0000
168 K A -1.0682
169 H A -0.9300
170 S A -0.2681
171 V A 0.4169
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.2498 1.7462 View CSV PDB
4.5 -1.3508 1.696 View CSV PDB
5.0 -1.4714 1.6277 View CSV PDB
5.5 -1.586 1.5527 View CSV PDB
6.0 -1.6738 1.4826 View CSV PDB
6.5 -1.7249 1.4291 View CSV PDB
7.0 -1.7393 1.3986 View CSV PDB
7.5 -1.7267 1.3854 View CSV PDB
8.0 -1.698 1.3807 View CSV PDB
8.5 -1.6565 1.4159 View CSV PDB
9.0 -1.6005 1.4912 View CSV PDB