Project name: bcf846bbda4b532

Status: done

Started: 2026-02-17 16:21:58
Chain sequence(s) A: AGPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
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                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bcf846bbda4b532/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:44)
Show buried residues
Minimal score value
-3.2024
Maximal score value
2.5317
Average score
-0.6659
Total score value
-85.241
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 A A -0.2395
2 G A -0.6430
3 P A -0.6378
4 T A -0.6184
5 G A -1.1076
6 T A -1.1169
7 G A -1.8770
8 E A -2.7601
9 S A -2.3347
10 K A -2.8112
11 C A -1.7594
12 P A 0.0000
13 L A 0.0000
14 M A -0.3987
15 V A 0.0000
16 K A -0.3057
17 V A 0.0000
18 L A 0.6989
19 D A 0.0000
20 A A 0.7371
21 V A 1.1958
22 R A -0.5875
23 G A -0.3820
24 S A -0.3426
25 P A -0.6341
26 A A 0.0000
27 I A -1.0086
28 N A -2.0594
29 V A 0.0000
30 A A -1.4506
31 V A 0.0000
32 H A -0.9255
33 V A 0.0000
34 F A -0.5209
35 R A -1.0665
36 K A -1.5547
37 A A -1.7908
38 A A -1.5129
39 D A -2.6755
40 D A -2.9237
41 T A -1.9681
42 W A -1.4252
43 E A -2.1429
44 P A -1.1110
45 F A -0.6602
46 A A -0.4048
47 S A -0.7746
48 G A -1.4538
49 K A -2.5696
50 T A 0.0000
51 S A -1.8641
52 E A -2.2276
53 S A -1.2158
54 G A 0.0000
55 E A -1.3938
56 L A 0.0000
57 H A -1.4664
58 G A -1.0485
59 L A 0.0000
60 T A 0.0000
61 T A -2.0990
62 E A -3.2024
63 E A -3.0622
64 E A -2.5224
65 F A 0.0000
66 V A -1.4976
67 E A -2.2709
68 G A -1.0511
69 I A 0.0420
70 Y A 0.0000
71 K A 0.0784
72 V A 0.0000
73 E A -0.8072
74 I A 0.0000
75 D A -1.9633
76 T A 0.0000
77 K A -2.0873
78 S A -1.6768
79 Y A 0.0000
80 W A 0.0000
81 K A -1.5185
82 A A -0.5928
83 L A 0.3735
84 G A -0.3188
85 I A 0.0881
86 S A 0.0168
87 P A 0.1994
88 F A 1.5937
89 H A -0.3705
90 E A -2.2603
91 H A -1.8207
92 A A 0.0000
93 E A -0.9890
94 V A 0.4118
95 V A 1.4740
96 F A 1.0469
97 T A -0.3111
98 A A 0.0000
99 N A -1.8160
100 D A -2.5107
101 S A -1.5734
102 G A -1.3331
103 P A -1.9141
104 R A -1.4070
105 R A -0.6240
106 Y A 0.0000
107 T A 0.8318
108 I A 0.0000
109 A A 0.4421
110 A A 0.0000
111 L A 1.3997
112 L A 0.0000
113 S A 1.1790
114 P A 1.0742
115 Y A 1.8605
116 S A 1.0272
117 Y A 0.8055
118 S A 0.3148
119 T A 0.1216
120 T A 0.6441
121 A A 1.3493
122 V A 2.5317
123 V A 2.1574
124 T A 0.0377
125 N A -1.6648
126 P A -2.2244
127 K A -2.8892
128 E A -2.8237
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 -0.3495 3.4529 View CSV PDB
4.5 -0.4414 3.4029 View CSV PDB
5.0 -0.5575 3.3298 View CSV PDB
5.5 -0.6769 3.2556 View CSV PDB
6.0 -0.7774 3.2062 View CSV PDB
6.5 -0.8401 3.1947 View CSV PDB
7.0 -0.8591 3.2168 View CSV PDB
7.5 -0.8454 3.2582 View CSV PDB
8.0 -0.8131 3.307 View CSV PDB
8.5 -0.7694 3.3576 View CSV PDB
9.0 -0.7172 3.4075 View CSV PDB