Project name: 28d86460e779f3c

Status: done

Started: 2026-03-11 10:12:07
Chain sequence(s) A: APTSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTRMLTFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFSQSIISTLT
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                                          (00:03:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/28d86460e779f3c/tmp/folded.pdb                (00:03:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:50)
Show buried residues
Minimal score value
-3.3002
Maximal score value
0.8842
Average score
-0.9408
Total score value
-125.1201
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 -0.1215
2 P A -0.5516
3 T A -0.7682
4 S A -1.0148
5 S A -1.3906
6 S A -1.3934
7 T A -1.4315
8 K A -2.4667
9 K A -2.5725
10 T A -1.6550
11 Q A -1.2887
12 L A -0.9130
13 Q A -1.0843
14 L A 0.0000
15 E A -0.9399
16 H A -0.6900
17 L A 0.0000
18 L A 0.0618
19 L A 0.8810
20 D A -0.0426
21 L A 0.0000
22 Q A -0.3513
23 M A -0.2041
24 I A 0.0000
25 L A -1.1468
26 N A -2.0707
27 G A 0.0000
28 I A 0.0000
29 N A -2.6531
30 N A -2.8725
31 Y A 0.0000
32 K A -2.9983
33 N A -2.9173
34 P A -2.0319
35 K A -2.1592
36 L A -1.8436
37 T A -1.4285
38 R A -1.7982
39 M A 0.0000
40 L A -0.2850
41 T A -0.4825
42 F A -0.4400
43 K A -1.2497
44 F A 0.0000
45 Y A -0.0314
46 M A -1.0396
47 P A 0.0000
48 K A -2.9486
49 K A -2.8273
50 A A 0.0000
51 T A -1.2060
52 E A -1.7784
53 L A -1.0872
54 K A -1.1765
55 H A 0.0000
56 L A 0.0000
57 Q A -0.6695
58 C A 0.0000
59 L A 0.0000
60 E A -1.0952
61 E A -1.7103
62 E A 0.0000
63 L A 0.0000
64 K A -2.9041
65 P A -1.8427
66 L A 0.0000
67 E A -2.3649
68 E A -2.3461
69 V A 0.0000
70 L A 0.0000
71 N A -1.2165
72 L A 0.2091
73 A A 0.0000
74 Q A -1.5766
75 S A -1.8417
76 K A -2.6939
77 N A -2.2835
78 F A 0.0000
79 H A -1.5900
80 L A -1.5380
81 R A -3.0968
82 P A -2.6281
83 R A -3.3002
84 D A -2.2019
85 L A 0.0000
86 I A 0.0000
87 S A -1.3189
88 N A -0.8611
89 I A 0.0000
90 N A -0.4176
91 V A 0.8842
92 I A 0.0000
93 V A 0.0000
94 L A -0.4942
95 E A -1.5486
96 L A 0.0000
97 K A -1.4529
98 G A -1.5521
99 S A -1.3285
100 E A -2.1014
101 T A -0.9883
102 T A -0.2838
103 F A 0.1792
104 M A 0.8308
105 C A 0.0000
106 E A -1.4442
107 Y A -1.2223
108 A A -2.0650
109 D A -2.7208
110 E A -2.7470
111 T A -1.4170
112 A A -1.1016
113 T A -0.5522
114 I A 0.0000
115 V A -0.8517
116 E A -1.8162
117 F A 0.0000
118 L A 0.0000
119 N A -1.5876
120 R A -1.2993
121 W A 0.0000
122 I A 0.0000
123 T A -0.6818
124 F A 0.0000
125 S A 0.0000
126 Q A -0.9085
127 S A -0.5165
128 I A -0.3224
129 I A -0.2571
130 S A -0.1880
131 T A 0.0571
132 L A 0.1500
133 T A -0.0747
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 -1.1736 1.4185 View CSV PDB
4.5 -1.2268 1.4185 View CSV PDB
5.0 -1.294 1.4185 View CSV PDB
5.5 -1.3557 1.4185 View CSV PDB
6.0 -1.3912 1.4185 View CSV PDB
6.5 -1.3866 1.4185 View CSV PDB
7.0 -1.3408 1.4397 View CSV PDB
7.5 -1.2652 1.4928 View CSV PDB
8.0 -1.1739 1.5475 View CSV PDB
8.5 -1.0749 1.6025 View CSV PDB
9.0 -0.9715 1.6569 View CSV PDB