Project name: cd2a36d1ab7058b

Status: done

Started: 2025-04-02 07:42:31
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cd2a36d1ab7058b/tmp/folded.pdb                (00:04:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:11)
Show buried residues
Minimal score value
-3.833
Maximal score value
1.8206
Average score
-0.9063
Total score value
-139.566
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 0.2540
2 A A -1.1719
3 T A -0.8826
4 K A -0.7110
5 A A 0.0000
6 V A 1.2330
7 C A 0.0000
8 V A 1.2215
9 L A 0.0000
10 K A -2.2071
11 G A -2.3130
12 D A -2.5918
13 G A -1.7931
14 P A -1.7152
15 V A 0.0000
16 Q A -2.2226
17 G A 0.0000
18 I A 1.1177
19 I A 0.0000
20 N A -0.0164
21 F A 0.0000
22 E A -2.0719
23 Q A 0.0000
24 K A -2.9642
25 E A -3.0395
26 S A -2.0617
27 N A -2.2511
28 G A -1.9881
29 P A -1.8031
30 V A 0.0000
31 K A -2.2276
32 V A 0.0000
33 W A -0.5648
34 G A -0.1206
35 S A -0.9585
36 I A 0.0000
37 K A -2.6214
38 G A -1.8762
39 L A 0.0000
40 T A -2.1964
41 E A -3.1200
42 G A -1.3928
43 L A -0.1848
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 -0.0668
51 F A 0.8069
52 G A 0.0035
53 D A -0.6834
54 N A -0.7562
55 T A -0.6687
56 A A -0.4332
57 G A -1.2037
58 C A -0.7505
59 T A -0.3785
60 S A -0.3981
61 A A 0.0000
62 G A -0.1337
63 P A -0.4473
64 H A 0.0000
65 F A 0.0000
66 N A -0.9345
67 P A -0.6757
68 L A -0.6677
69 S A -1.1990
70 R A -2.9135
71 K A -3.4382
72 H A 0.0000
73 G A 0.0000
74 G A 0.0000
75 P A -1.6847
76 K A -2.5913
77 D A -2.7999
78 E A -3.5935
79 E A -3.8330
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 -0.1946
88 V A 0.0000
89 T A -0.7393
90 A A 0.0000
91 D A -3.6388
92 K A -3.8123
93 D A -3.6277
94 G A 0.0000
95 V A -2.7848
96 A A 0.0000
97 D A -2.1724
98 V A 0.0000
99 S A -1.0069
100 I A -1.1142
101 E A -2.1715
102 D A 0.0000
103 S A -0.9634
104 V A -0.4348
105 I A 0.0000
106 S A -0.9632
107 L A 0.0000
108 S A -1.0171
109 G A -1.5125
110 D A -2.0377
111 H A -0.9752
112 C A -0.6174
113 I A 0.0000
114 I A 0.7602
115 G A 0.3520
116 R A 0.1524
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 -1.6650
123 K A -2.0671
124 A A -0.8467
125 D A 0.0000
126 D A -1.4272
127 L A -1.2584
128 G A -2.6524
129 K A -2.3856
130 G A -2.3837
131 G A -2.2263
132 N A -2.9471
133 E A -3.2777
134 E A -2.9634
135 S A 0.0000
136 T A -3.3006
137 K A -3.2270
138 T A -1.8561
139 G A 0.0000
140 N A -2.2347
141 A A 0.0000
142 G A -1.5059
143 S A -1.1885
144 R A -1.1740
145 L A -1.3469
146 A A 0.0000
147 C A 0.0000
148 G A 0.0000
149 V A 1.1769
150 I A 0.0000
151 G A 1.2207
152 I A 1.8206
153 A A 0.1849
154 Q A -0.8337
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 -0.6513 3.3203 View CSV PDB
4.5 -0.7286 3.234 View CSV PDB
5.0 -0.8223 3.1359 View CSV PDB
5.5 -0.9162 3.0336 View CSV PDB
6.0 -0.9907 2.934 View CSV PDB
6.5 -1.0274 2.8734 View CSV PDB
7.0 -1.0227 2.9042 View CSV PDB
7.5 -0.9891 2.9424 View CSV PDB
8.0 -0.9393 2.9837 View CSV PDB
8.5 -0.8781 3.0262 View CSV PDB
9.0 -0.8057 3.0688 View CSV PDB