Project name: 5631e897cc8abd

Status: done

Started: 2026-03-11 08:08:12
Chain sequence(s) A: GVFTYESEFTSEIPPPRLFKAFVLDADNLVPKIAPQAIKHSEILWGDGGPGTIKKITFGEGSQYGYVKHKIDSIDKENYSYSYTLIEGDALGDTLEKISYETKLVASPSGGSIIKSTSHYHTKGNVEIKEEHVKAGKEKASNLFKLIETYLKGHPDAYN
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                                          (00:06:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5631e897cc8abd/tmp/folded.pdb                 (00:06:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:42)
Show buried residues
Minimal score value
-4.395
Maximal score value
0.8027
Average score
-1.2433
Total score value
-197.6862
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 G A -0.7608
2 V A 0.3024
3 F A 0.4103
4 T A 0.0277
5 Y A -0.8852
6 E A -2.4957
7 S A -1.7433
8 E A -1.6510
9 F A 0.8027
10 T A 0.1361
11 S A 0.0000
12 E A -2.3249
13 I A 0.0000
14 P A -0.7878
15 P A 0.0000
16 P A -1.0999
17 R A -0.8835
18 L A 0.0000
19 F A 0.0000
20 K A -0.8560
21 A A 0.0000
22 F A -0.2270
23 V A 0.0000
24 L A -0.3224
25 D A -0.9126
26 A A -0.9927
27 D A -2.2027
28 N A -2.6574
29 L A 0.0000
30 V A 0.0000
31 P A -2.3792
32 K A -2.5784
33 I A -0.7661
34 A A 0.0000
35 P A -2.2727
36 Q A -2.3248
37 A A -1.6239
38 I A 0.0000
39 K A -3.0474
40 H A -2.7221
41 S A -1.9874
42 E A -2.0507
43 I A -0.5016
44 L A 0.5820
45 W A 0.6014
46 G A -0.6924
47 D A -1.6604
48 G A -0.9647
49 G A -1.1078
50 P A -1.3890
51 G A -1.2435
52 T A 0.0000
53 I A -0.2602
54 K A 0.0000
55 K A -0.9181
56 I A -0.8650
57 T A -0.8672
58 F A -1.1405
59 G A -2.1405
60 E A -2.6631
61 G A -1.7653
62 S A -1.0693
63 Q A -1.1009
64 Y A 0.2216
65 G A -0.5454
66 Y A -0.4031
67 V A 0.0000
68 K A -0.5767
69 H A -0.4242
70 K A -0.9119
71 I A 0.0000
72 D A -2.0841
73 S A -1.2140
74 I A -1.2973
75 D A -2.2193
76 K A -2.8955
77 E A -3.2454
78 N A -2.6178
79 Y A -1.7656
80 S A 0.0000
81 Y A 0.0000
82 S A -1.1992
83 Y A -1.0356
84 T A -1.1200
85 L A 0.0000
86 I A -0.5721
87 E A -1.1825
88 G A -1.1325
89 D A -2.0773
90 A A -1.3984
91 L A 0.0000
92 G A -2.0522
93 D A -2.5611
94 T A -2.1803
95 L A 0.0000
96 E A -2.7267
97 K A -2.4065
98 I A 0.0000
99 S A -0.8723
100 Y A -0.7167
101 E A -1.6356
102 T A 0.0000
103 K A -1.6113
104 L A 0.0000
105 V A 0.3080
106 A A -0.0488
107 S A -0.3400
108 P A -0.4791
109 S A -0.8365
110 G A -1.0317
111 G A -1.0962
112 S A 0.0000
113 I A 0.1812
114 I A 0.0000
115 K A -1.6305
116 S A -1.7272
117 T A -1.8134
118 S A -0.7414
119 H A -0.3960
120 Y A -0.7890
121 H A -1.8483
122 T A 0.0000
123 K A -3.1434
124 G A -2.1537
125 N A -1.9720
126 V A -1.4491
127 E A -2.3353
128 I A -2.1954
129 K A -3.6909
130 E A -4.3950
131 E A -4.1072
132 H A -3.2567
133 V A 0.0000
134 K A -4.2258
135 A A -3.4494
136 G A -3.0238
137 K A -3.5466
138 E A -3.6429
139 K A -3.2412
140 A A -1.9947
141 S A -1.8589
142 N A -1.9756
143 L A -1.0299
144 F A 0.0000
145 K A -0.8103
146 L A -0.1400
147 I A 0.0000
148 E A -1.4682
149 T A -1.2971
150 Y A -1.2540
151 L A 0.0000
152 K A -2.7223
153 G A -1.9794
154 H A -2.3006
155 P A -2.2559
156 D A -2.7934
157 A A -1.9143
158 Y A -1.1712
159 N A -2.1016
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 -0.931 4.0355 View CSV PDB
4.5 -1.0376 3.9098 View CSV PDB
5.0 -1.1662 3.7579 View CSV PDB
5.5 -1.2861 3.6016 View CSV PDB
6.0 -1.3662 3.458 View CSV PDB
6.5 -1.3855 3.3402 View CSV PDB
7.0 -1.3471 3.2484 View CSV PDB
7.5 -1.2738 3.1724 View CSV PDB
8.0 -1.1849 3.1053 View CSV PDB
8.5 -1.087 3.0482 View CSV PDB
9.0 -0.9796 3.01 View CSV PDB