Project name: a25d04648d2e214

Status: done

Started: 2026-03-26 17:51:41
Chain sequence(s) A: SGGALDLKTQVQTPQGMKEISNIQVGDLVLSNTGYNEVLNVFPKSKKKSYKITLEDGKEIICSEEHLFPTQTGEMNISGGLKEGMCLYVKEMMLKKILKIEELDERELIDIEVSGNHLFYANDILTHN
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a25d04648d2e214/tmp/folded.pdb                (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:42)
Show buried residues
Minimal score value
-3.8231
Maximal score value
0.7801
Average score
-0.9687
Total score value
-123.9986
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
-2 S A -0.5393
-1 G A -0.6253
0 G A 0.0000
1 A A 0.0000
2 L A 0.0000
3 D A 0.0000
4 L A -1.5819
5 K A -2.3216
6 T A 0.0000
7 Q A -1.8525
8 V A 0.0000
9 Q A -0.6875
10 T A 0.0000
11 P A -0.7393
12 Q A -1.3791
13 G A -0.7716
14 M A -0.3927
15 K A -1.5878
16 E A -2.3159
17 I A 0.0000
18 S A -1.7571
19 N A -2.1893
20 I A 0.0000
21 Q A -0.8528
22 V A 0.7801
23 G A -0.2579
24 D A -0.8169
25 L A -0.3521
26 V A 0.0000
27 L A -0.0700
28 S A 0.0000
29 N A -0.9060
30 T A -0.4383
31 G A -0.2681
32 Y A 0.0095
33 N A 0.0000
34 E A -1.2096
35 V A 0.0000
36 L A 0.3305
37 N A -0.1824
38 V A 0.1206
39 F A -0.0311
40 P A -1.0584
41 K A -2.4127
42 S A -2.5180
43 K A -3.6628
44 K A -2.8909
45 K A -2.7222
46 S A 0.0000
47 Y A -1.9097
48 K A -1.7519
49 I A 0.0000
50 T A -2.1180
51 L A 0.0000
52 E A -2.4735
53 D A -2.1288
54 G A -1.7985
55 K A -2.1548
56 E A -2.2201
57 I A 0.0000
58 I A -0.7350
59 C A 0.0000
60 S A 0.0000
61 E A -1.0282
62 E A -0.9312
63 H A 0.0000
64 L A -0.5910
65 F A 0.0000
66 P A -1.0125
67 T A 0.0000
68 Q A -1.4116
69 T A -1.0772
70 G A -1.4087
71 E A -2.0589
72 M A -1.3140
73 N A -1.0373
74 I A -0.6390
75 S A -0.8393
76 G A -1.1076
77 G A -1.0513
78 L A 0.0000
79 K A -2.7848
80 E A -2.9199
81 G A -1.9700
82 M A -1.2399
83 C A -0.9000
84 L A 0.0000
85 Y A -0.2037
86 V A 0.0000
87 K A -1.7143
88 E A -1.8945
89 M A -0.1681
90 M A 0.6101
91 L A 0.2144
92 K A -0.6967
93 K A -2.0613
94 I A 0.0000
95 L A -1.6615
96 K A -2.9143
97 I A -2.4073
98 E A -2.9020
99 E A -3.1038
100 L A -2.1546
101 D A -3.3467
102 E A -3.8231
103 R A -3.1283
104 E A -3.2151
105 L A 0.0000
106 I A 0.0000
107 D A 0.0000
108 I A 0.0000
109 E A -0.5401
110 V A 0.0000
111 S A -0.8737
112 G A -1.0573
113 N A -0.9799
114 H A -1.1826
115 L A 0.0000
116 F A 0.0000
117 Y A 0.0000
118 A A 0.0000
119 N A -1.5540
120 D A -1.8613
121 I A 0.0000
122 L A 0.0000
123 T A 0.0000
124 H A -0.6158
125 N A 0.0000
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 -0.7444 1.5838 View CSV PDB
4.5 -0.8366 1.573 View CSV PDB
5.0 -0.956 1.5616 View CSV PDB
5.5 -1.079 1.5505 View CSV PDB
6.0 -1.1773 1.5408 View CSV PDB
6.5 -1.225 1.5337 View CSV PDB
7.0 -1.215 1.5295 View CSV PDB
7.5 -1.1644 1.5273 View CSV PDB
8.0 -1.0935 1.5267 View CSV PDB
8.5 -1.0124 1.5284 View CSV PDB
9.0 -0.9252 1.8183 View CSV PDB