Project name: 4f480a76acfa453

Status: done

Started: 2026-04-27 13:18:40
Chain sequence(s) A: APTSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFCQSIISTLT
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4f480a76acfa453/tmp/folded.pdb                (00:03:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:43)
Show buried residues
Minimal score value
-3.7947
Maximal score value
1.2139
Average score
-0.9692
Total score value
-128.9099
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 -0.1294
2 P A -0.5257
3 T A -0.5636
4 S A -1.0080
5 S A -1.3201
6 S A -1.4287
7 T A -1.3065
8 K A -2.1870
9 K A -2.4732
10 T A -1.6006
11 Q A -1.2239
12 L A -1.0402
13 Q A -1.0596
14 L A 0.0000
15 E A -0.9266
16 H A -0.8699
17 L A 0.0000
18 L A 0.0425
19 L A 0.9801
20 D A 0.0790
21 L A 0.0000
22 Q A -0.1971
23 M A 0.3244
24 I A 0.0000
25 L A -0.9159
26 N A -1.9046
27 G A -1.6164
28 I A 0.0000
29 N A -2.4676
30 N A -2.6893
31 Y A 0.0000
32 K A -2.6762
33 N A -1.8818
34 P A -1.4937
35 K A -1.8445
36 L A -1.3365
37 T A -1.0039
38 R A -1.7030
39 M A 0.0000
40 L A 0.0144
41 T A -0.4197
42 F A -0.2715
43 K A -1.3626
44 F A 0.0000
45 Y A -0.6291
46 M A 0.0000
47 P A 0.0000
48 K A -3.0701
49 K A -2.8670
50 A A -2.0108
51 T A -1.2957
52 E A -1.9072
53 L A -1.2984
54 K A -1.6249
55 H A -1.5194
56 L A 0.0000
57 Q A -0.7682
58 C A 0.0000
59 L A 0.0000
60 E A -1.0883
61 E A -1.8505
62 E A -1.3598
63 L A 0.0000
64 K A -2.9837
65 P A -2.0337
66 L A 0.0000
67 E A -2.7249
68 E A -2.6839
69 V A 0.0000
70 L A 0.0000
71 N A -1.4275
72 L A -0.8127
73 A A 0.0000
74 Q A -1.5055
75 S A -1.8190
76 K A -2.6190
77 N A -2.6975
78 F A 0.0000
79 H A -2.0624
80 L A 0.0000
81 R A -2.7916
82 P A 0.0000
83 R A -3.7947
84 D A -3.3794
85 L A -2.0185
86 I A 0.0000
87 S A -1.5470
88 N A -1.2242
89 I A 0.0000
90 N A -0.2965
91 V A 1.2139
92 I A 0.1282
93 V A 0.0000
94 L A 0.3534
95 E A -1.0330
96 L A 0.0000
97 K A -1.5005
98 G A -1.4815
99 S A -1.5155
100 E A -2.1969
101 T A -0.9695
102 T A -0.3086
103 F A -0.0704
104 M A 0.6713
105 C A -0.7659
106 E A -2.1312
107 Y A -1.6608
108 A A -2.3908
109 D A -2.9082
110 E A -2.8814
111 T A -1.5446
112 A A 0.0000
113 T A -0.5430
114 I A 0.0000
115 V A -0.4078
116 E A -1.4047
117 F A 0.0000
118 L A 0.0000
119 N A -1.3446
120 R A -1.6050
121 W A 0.0000
122 I A 0.0000
123 T A -0.8877
124 F A 0.0000
125 C A 0.0000
126 Q A -1.1561
127 S A -0.6723
128 I A 0.0000
129 I A -0.1764
130 S A -0.2792
131 T A -0.0045
132 L A 0.2856
133 T A -0.0042
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 -1.1779 1.4157 View CSV PDB
4.5 -1.2418 1.3809 View CSV PDB
5.0 -1.3184 1.3809 View CSV PDB
5.5 -1.3865 1.3809 View CSV PDB
6.0 -1.426 1.3809 View CSV PDB
6.5 -1.4245 1.3809 View CSV PDB
7.0 -1.3819 1.3809 View CSV PDB
7.5 -1.3105 1.4163 View CSV PDB
8.0 -1.2242 1.4551 View CSV PDB
8.5 -1.1301 1.494 View CSV PDB
9.0 -1.0305 1.5323 View CSV PDB