Project name: 20c0c1c629fbf4a

Status: done

Started: 2026-08-12 17:56:23
Chain sequence(s) A: DEAWKQVEQLRREATQIAYRSDDWRDLKEAWKKGADILIVDATDKDEAWKQVEQLRREGATQIAYRSDDWRDLKEAWKKGADILIVDATDKDEAWKQVEQLRREGATQIAYRSDDWRDLKEAWKKGADILIVDATDEAWKQVEQLRREGATQIAYRSDDWRDLKEAWKKGADILIVDA
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:09:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/20c0c1c629fbf4a/tmp/folded.pdb                (00:09:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:38)
Show buried residues
Minimal score value
-4.4343
Maximal score value
0.357
Average score
-1.5221
Total score value
-270.9285
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
3 D A -2.0896
4 E A -1.3126
5 A A -0.4545
6 W A 0.3570
7 K A -0.6213
8 Q A 0.0000
9 V A -0.8773
10 E A -2.0012
11 Q A -2.4279
12 L A 0.0000
13 R A -3.4149
14 R A -3.3219
15 E A -2.3617
17 A A -0.2165
18 T A -0.8931
19 Q A -0.8797
20 I A 0.0000
21 A A 0.0000
22 Y A -0.2360
23 R A -1.0776
24 S A 0.0000
25 D A -2.7094
26 D A -2.1601
27 W A -2.4694
28 R A -3.1739
29 D A -2.8749
30 L A 0.0000
31 K A -3.0035
32 E A -3.7582
33 A A 0.0000
34 W A -2.6061
35 K A -3.2917
36 K A -3.4647
37 G A -2.4570
38 A A -1.8038
39 D A -1.2591
40 I A 0.0000
41 L A 0.0000
42 I A 0.0000
43 V A 0.0000
44 D A -1.4343
45 A A -2.0432
46 T A -1.9697
47 D A -3.4587
48 K A -3.2743
49 D A -3.5766
50 E A -3.3869
51 A A 0.0000
52 W A -2.5450
53 K A -3.1421
54 Q A 0.0000
55 V A 0.0000
56 E A -2.6705
57 Q A -2.6727
58 L A 0.0000
59 R A -3.5903
60 R A -3.3148
61 E A -2.3490
62 G A -2.0473
63 A A 0.0000
64 T A -1.0154
65 Q A -1.0423
66 I A 0.0000
67 A A 0.0000
68 Y A 0.0000
69 R A -0.9396
70 S A -1.6085
71 D A -2.7416
72 D A -2.2373
73 W A -1.9698
74 R A -2.4875
75 D A -2.1068
76 L A 0.0000
77 K A -1.9984
78 E A -2.0749
79 A A 0.0000
80 W A -1.4293
81 K A -2.2649
82 K A -2.1694
83 G A -1.9279
84 A A 0.0000
85 D A -1.3629
86 I A 0.0000
87 L A 0.0000
88 I A 0.0000
89 V A 0.0000
90 D A 0.0000
91 A A -2.1925
92 T A -2.3608
93 D A -3.6823
94 K A -3.7846
95 D A -4.1081
96 E A -4.4343
97 A A 0.0000
98 W A -2.8636
99 K A -3.2744
100 Q A 0.0000
101 V A 0.0000
102 E A -3.1034
103 Q A -2.7429
104 L A 0.0000
105 R A -3.7464
106 R A -3.4250
107 E A -2.4393
108 G A -2.2116
109 A A -1.7505
110 T A -1.2612
111 Q A -1.4465
112 I A 0.0000
113 A A 0.0000
114 Y A 0.0000
115 R A -1.0807
116 S A 0.0000
117 D A -2.3786
118 D A -1.9259
119 W A -2.4641
120 R A -2.5401
121 D A 0.0000
122 L A 0.0000
123 K A -2.2083
124 E A -2.0051
125 A A 0.0000
126 W A -1.7164
127 K A -2.3725
128 K A -2.2722
129 G A -2.1452
130 A A 0.0000
131 D A -1.7940
132 I A 0.0000
133 L A 0.0000
134 I A 0.0000
135 V A 0.0000
136 D A -1.2681
137 A A -1.6241
138 T A -1.1111
141 D A -2.5523
142 E A -2.4825
143 A A -2.4054
144 W A -2.3654
145 K A -3.1691
146 Q A -2.7443
147 V A 0.0000
148 E A -3.8568
149 Q A -3.7409
150 L A 0.0000
151 R A -4.2779
152 R A -4.0020
153 E A -3.2678
154 G A -2.3030
155 A A 0.0000
156 T A -1.0780
157 Q A -1.0274
158 I A 0.0000
159 A A 0.0000
160 Y A 0.0000
161 R A 0.0000
162 S A 0.0000
163 D A -2.5117
164 D A -1.8687
165 W A -1.9438
166 R A -2.6131
167 D A -2.4852
168 L A 0.0000
169 K A -2.0435
170 E A -2.4535
171 A A 0.0000
172 W A -1.4765
173 K A -2.3995
174 K A -2.6771
175 G A -2.0135
176 A A 0.0000
177 D A -0.7354
178 I A 0.0000
179 L A 0.0000
180 I A 0.0000
181 V A 0.0000
182 D A 0.0000
183 A A -0.9879
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 -1.5254 2.8788 View CSV PDB
4.5 -1.6464 2.793 View CSV PDB
5.0 -1.7923 2.6842 View CSV PDB
5.5 -1.9418 2.5748 View CSV PDB
6.0 -2.0711 2.4891 View CSV PDB
6.5 -2.1612 2.4457 View CSV PDB
7.0 -2.2091 2.4449 View CSV PDB
7.5 -2.2265 2.4728 View CSV PDB
8.0 -2.2239 2.5151 View CSV PDB
8.5 -2.2024 2.5663 View CSV PDB
9.0 -2.1572 2.6279 View CSV PDB