Project name: d499b824e484692

Status: done

Started: 2026-06-15 03:35:49
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]                                                (00:00:01)
[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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d499b824e484692/tmp/folded.pdb                (00:02:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:08)
Show buried residues
Minimal score value
-3.6887
Maximal score value
1.8534
Average score
-0.8873
Total score value
-136.6514
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 0.9136
2 A A 0.3571
3 T A -1.0595
4 K A -0.9004
5 A A 0.0000
6 V A 1.1356
7 C A 0.0000
8 V A 1.2011
9 L A 0.0000
10 K A -2.2924
11 G A -2.3939
12 D A -2.6365
13 G A -1.8198
14 P A -1.7399
15 V A 0.0000
16 Q A -2.2701
17 G A -0.7689
18 I A 1.0528
19 I A 0.0000
20 N A 0.1459
21 F A 0.0000
22 E A -2.3477
23 Q A 0.0000
24 K A -3.2863
25 E A -3.1738
26 S A -1.9460
27 N A -2.2476
28 G A -2.0392
29 P A -1.8690
30 V A 0.0000
31 K A -2.1936
32 V A 0.0000
33 W A -0.5515
34 G A -0.1317
35 S A -0.9740
36 I A 0.0000
37 K A -2.5831
38 G A -1.8841
39 L A 0.0000
40 T A -2.1805
41 E A -3.0103
42 G A -1.2584
43 L A -0.1411
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 -0.0874
51 F A 0.7991
52 G A -0.0258
53 D A -0.7222
54 N A -0.7799
55 T A -0.6735
56 A A -0.4745
57 G A -1.2936
58 C A -0.8053
59 T A -0.5529
60 S A -0.3824
61 A A 0.0000
62 G A -0.1296
63 P A -0.4784
64 H A 0.0000
65 F A 0.0000
66 N A -0.8937
67 P A -0.6354
68 L A -0.4709
69 S A -1.1322
70 R A -2.8803
71 K A -3.3242
72 H A 0.0000
73 G A 0.0000
74 G A 0.0000
75 P A -1.5829
76 K A -2.5400
77 D A -2.7038
78 E A -3.4303
79 E A -3.3963
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 -0.1325
88 V A 0.0000
89 T A -0.8488
90 A A 0.0000
91 D A -3.3676
92 K A -3.6887
93 D A -3.5387
94 G A 0.0000
95 V A -2.6463
96 A A 0.0000
97 D A -2.1300
98 V A 0.0000
99 S A -0.9627
100 I A -1.0782
101 E A -2.1557
102 D A 0.0000
103 S A -0.9781
104 V A -0.4162
105 I A 0.0000
106 S A -0.9808
107 L A 0.0000
108 S A -0.5146
109 G A -1.3889
110 D A -2.0098
111 H A -0.9567
112 C A -0.6215
113 I A 0.0000
114 I A 0.6059
115 G A 0.2474
116 R A 0.0371
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 -2.0133
123 K A -1.9622
124 A A -0.7352
125 D A 0.0000
126 D A -1.1721
127 L A -1.0430
128 G A -2.4727
129 K A -2.2468
130 G A -2.2129
131 G A -2.1392
132 N A -2.8341
133 E A -3.4578
134 E A -3.0709
135 S A 0.0000
136 T A -3.1334
137 K A -3.2058
138 T A -1.8172
139 G A 0.0000
140 N A -2.0688
141 A A 0.0000
142 G A -1.4342
143 S A -1.2586
144 R A -1.2820
145 L A -1.5064
146 A A 0.0000
147 C A 0.0000
148 G A 0.0000
149 V A 1.1120
150 I A 0.0000
151 G A 1.1724
152 I A 1.8534
153 A A 0.1499
154 Q A -0.8575
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 -0.6028 3.2418 View CSV PDB
4.5 -0.6811 3.1494 View CSV PDB
5.0 -0.7766 3.0448 View CSV PDB
5.5 -0.8735 2.9351 View CSV PDB
6.0 -0.9525 2.9458 View CSV PDB
6.5 -0.9949 2.972 View CSV PDB
7.0 -0.9959 3.0086 View CSV PDB
7.5 -0.9669 3.0507 View CSV PDB
8.0 -0.9207 3.0949 View CSV PDB
8.5 -0.8625 3.1397 View CSV PDB
9.0 -0.7935 3.1844 View CSV PDB