Project name: 4db6eea7ba6ba44

Status: done

Started: 2026-05-28 19:31:53
Chain sequence(s) A: APTSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTAMLTAKFAMPKKATELKHLQCLEEALKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFSQSIISTLT
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                                          (00:02:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4db6eea7ba6ba44/tmp/folded.pdb                (00:02:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:29)
Show buried residues
Minimal score value
-3.6307
Maximal score value
1.0373
Average score
-0.9376
Total score value
-124.6971
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 -0.1196
2 P A -0.5224
3 T A -0.7483
4 S A -1.0169
5 S A -1.3469
6 S A -1.3491
7 T A -1.2631
8 K A -2.1148
9 K A -2.3982
10 T A -1.5272
11 Q A -1.1679
12 L A -0.8251
13 Q A -0.9750
14 L A 0.0000
15 E A -0.7908
16 H A -0.8174
17 L A 0.0000
18 L A 0.1052
19 L A 0.9889
20 D A 0.0798
21 L A 0.0000
22 Q A -0.2195
23 M A 0.2689
24 I A 0.0000
25 L A -0.9139
26 N A -1.9023
27 G A -1.6002
28 I A 0.0000
29 N A -2.4329
30 N A -2.6167
31 Y A -2.3067
32 K A -2.6355
33 N A -1.8476
34 P A -1.1746
35 K A -1.1304
36 L A -0.7205
37 T A -0.4734
38 A A 0.0669
39 M A 0.0000
40 L A 0.0387
41 T A -0.2729
42 A A -0.7243
43 K A -1.9838
44 F A 0.0000
45 A A -1.3669
46 M A 0.0000
47 P A 0.0000
48 K A -3.2166
49 K A -2.8985
50 A A -2.0861
51 T A -1.3079
52 E A -1.9297
53 L A -1.3400
54 K A -1.7165
55 H A -1.4147
56 L A 0.0000
57 Q A -0.8792
58 C A 0.0000
59 L A 0.0000
60 E A -1.2251
61 E A -1.9649
62 A A 0.0000
63 L A 0.0000
64 K A -2.7942
65 P A -2.0021
66 L A 0.0000
67 E A 0.0000
68 E A -2.2362
69 V A -0.8666
70 L A 0.0000
71 N A -1.2089
72 L A 0.2826
73 A A 0.0000
74 Q A -1.8580
75 S A -1.9241
76 K A -2.7713
77 N A -2.7975
78 F A 0.0000
79 H A -2.3051
80 L A 0.0000
81 R A -3.2160
82 P A 0.0000
83 R A -3.6307
84 D A -2.9794
85 L A 0.0000
86 I A 0.0000
87 S A -1.3547
88 N A -1.1004
89 I A 0.0000
90 N A -0.4327
91 V A 1.0373
92 I A 0.0000
93 V A 0.0000
94 L A -0.1352
95 E A -1.1964
96 L A 0.0000
97 K A -1.6379
98 G A -1.5696
99 S A -1.5694
100 E A -2.1437
101 T A -0.9972
102 T A -0.3657
103 F A -0.1285
104 M A 0.6812
105 C A -0.8088
106 E A -2.1332
107 Y A -1.6545
108 A A -2.4980
109 D A -2.9948
110 E A -3.0286
111 T A -1.9187
112 A A 0.0000
113 T A -0.8941
114 I A 0.0000
115 V A -0.4406
116 E A -1.2951
117 F A 0.0000
118 L A 0.0000
119 N A -1.3814
120 R A -1.7977
121 W A 0.0000
122 I A 0.0000
123 T A -0.9252
124 F A 0.0000
125 S A 0.0000
126 Q A -1.0698
127 S A -0.6213
128 I A 0.0000
129 I A -0.2360
130 S A -0.2514
131 T A -0.0027
132 L A 0.2321
133 T A -0.0213
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 -1.1019 1.3919 View CSV PDB
4.5 -1.1589 1.3912 View CSV PDB
5.0 -1.2273 1.3912 View CSV PDB
5.5 -1.2865 1.3912 View CSV PDB
6.0 -1.316 1.3912 View CSV PDB
6.5 -1.3033 1.3912 View CSV PDB
7.0 -1.25 1.3912 View CSV PDB
7.5 -1.1697 1.4239 View CSV PDB
8.0 -1.076 1.4633 View CSV PDB
8.5 -0.9756 1.5032 View CSV PDB
9.0 -0.8712 1.7049 View CSV PDB