Project name: 28d18d9367642f4

Status: done

Started: 2026-05-15 13:36:52
Chain sequence(s) A: MATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
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 globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/28d18d9367642f4/tmp/folded.pdb                (00:02:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:56)
Show buried residues
Minimal score value
-3.9126
Maximal score value
1.797
Average score
-0.9163
Total score value
-141.1149
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 0.2735
2 A A -1.1533
3 T A -0.8561
4 K A -0.6696
5 A A 0.0000
6 V A 1.1242
7 C A 0.0000
8 V A 0.8306
9 L A 0.0000
10 K A -2.2131
11 G A -2.2849
12 D A -2.5757
13 G A -1.7651
14 P A -1.7095
15 V A 0.0000
16 Q A -2.2905
17 G A 0.0000
18 I A 0.9295
19 I A 0.0000
20 N A 0.1352
21 F A 0.0000
22 E A -2.0739
23 Q A 0.0000
24 K A -2.9606
25 E A -3.0589
26 S A -2.0661
27 N A -2.2588
28 G A -2.0038
29 P A -1.7914
30 V A 0.0000
31 K A -2.2508
32 V A 0.0000
33 W A -0.5813
34 G A -0.1398
35 S A -1.0039
36 I A 0.0000
37 K A -2.7347
38 G A -1.9126
39 L A 0.0000
40 T A -2.2247
41 E A -3.1597
42 G A -1.3218
43 L A -0.1463
44 H A 0.0000
45 G A 0.0000
46 F A 0.0000
47 H A 0.0000
48 V A 0.0000
49 H A 0.0000
50 E A -0.2081
51 F A 0.6396
52 G A -0.1044
53 D A -0.7704
54 N A -0.8247
55 T A -0.6875
56 A A -0.4602
57 G A -1.2399
58 C A -0.8018
59 T A -0.4083
60 S A -0.4419
61 A A 0.0000
62 G A -0.1895
63 P A -0.4984
64 H A 0.0000
65 F A 0.0000
66 N A -0.8603
67 P A -0.6400
68 L A -0.5653
69 S A -1.0696
70 R A -2.6447
71 K A -3.1832
72 H A 0.0000
73 G A 0.0000
74 G A 0.0000
75 P A -1.7345
76 K A -2.7330
77 D A -3.0884
78 E A -3.6235
79 E A -3.5931
80 R A 0.0000
81 H A 0.0000
82 V A 0.0000
83 G A 0.0000
84 D A 0.0000
85 L A 0.0000
86 G A 0.0000
87 N A -0.1336
88 V A 0.0000
89 T A -0.7858
90 A A 0.0000
91 D A -3.8717
92 K A -3.9126
93 D A -3.7149
94 G A 0.0000
95 V A -2.8924
96 A A 0.0000
97 D A -2.2219
98 V A 0.0000
99 S A -1.0054
100 I A -1.1231
101 E A -2.1804
102 D A 0.0000
103 S A -0.9505
104 V A -0.3922
105 I A 0.0000
106 S A -0.9558
107 L A 0.0000
108 S A -0.9976
109 G A -1.5015
110 D A -2.0336
111 H A -0.9467
112 C A -0.6103
113 I A 0.0000
114 I A 0.7767
115 G A 0.2860
116 R A 0.0416
117 T A 0.0000
118 L A 0.0000
119 V A 0.0000
120 V A 0.0000
121 H A 0.0000
122 E A -1.8575
123 K A -1.7815
124 A A -0.6574
125 D A 0.0000
126 D A -1.2126
127 L A -1.1867
128 G A -2.5897
129 K A -2.3165
130 G A -2.3787
131 G A -2.2679
132 N A -3.0048
133 E A -3.4097
134 E A -3.1975
135 S A 0.0000
136 T A -3.3061
137 K A -3.2440
138 T A -1.8416
139 G A 0.0000
140 N A -2.0728
141 A A 0.0000
142 G A -1.3534
143 S A -1.2151
144 R A -1.2564
145 L A -1.4436
146 A A 0.0000
147 C A 0.0000
148 G A 0.0000
149 V A 0.9388
150 I A 0.0000
151 G A 1.1446
152 I A 1.7970
153 A A 0.1949
154 Q A -0.8260
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 -0.6378 3.0584 View CSV PDB
4.5 -0.7209 2.9615 View CSV PDB
5.0 -0.8212 2.8505 View CSV PDB
5.5 -0.9218 2.8482 View CSV PDB
6.0 -1.0026 2.8575 View CSV PDB
6.5 -1.0451 2.8768 View CSV PDB
7.0 -1.0459 2.9064 View CSV PDB
7.5 -1.0175 2.9423 View CSV PDB
8.0 -0.9727 2.9808 View CSV PDB
8.5 -0.9157 3.0202 View CSV PDB
9.0 -0.8473 3.0596 View CSV PDB