Project name: 3c6dac9d44f082b

Status: done

Started: 2026-05-28 20:35:45
Chain sequence(s) A: APTSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTAMLATAKFAMPKKATELKHLQCLEEALKPLEEVLNLAQSKNFHLLRPRDLISNINVIVLELKGSETTFMCEYADETATIVEFLNRWITFSQSIISTLT
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                                          (00:03:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3c6dac9d44f082b/tmp/folded.pdb                (00:03:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:11)
Show buried residues
Minimal score value
-3.373
Maximal score value
1.166
Average score
-1.0186
Total score value
-137.5127
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 -0.1282
2 P A -0.3837
3 T A -0.6049
4 S A -1.0894
5 S A -1.4173
6 S A -1.4778
7 T A -1.4664
8 K A -2.5474
9 K A -2.7329
10 T A -1.8497
11 Q A -1.5685
12 L A -1.4383
13 Q A -1.4517
14 L A 0.0000
15 E A -1.9911
16 H A -1.3111
17 L A 0.0000
18 L A -0.1943
19 L A 0.7791
20 D A 0.0000
21 L A 0.0000
22 Q A -0.2365
23 M A 0.0610
24 I A 0.0000
25 L A -0.9565
26 N A -1.8465
27 G A -1.3157
28 I A 0.0000
29 N A -2.3598
30 N A -2.8050
31 Y A -2.3148
32 K A -2.7766
33 N A -2.0147
34 P A -1.5966
35 K A -2.0685
36 L A 0.0000
37 T A -1.1535
38 A A -0.5890
39 M A -0.0705
40 L A 0.0000
41 A A -0.2481
42 T A -0.4093
43 A A -0.8423
44 K A -2.0249
45 F A 0.0000
46 A A -1.5320
47 M A 0.0000
48 P A 0.0000
49 K A -3.2796
50 K A -3.0345
51 A A -2.2940
52 T A -1.7135
53 E A -2.3711
54 L A -1.3300
55 K A -1.8371
56 H A -1.7319
57 L A 0.0000
58 Q A -0.6972
59 C A 0.0000
60 L A 0.0000
61 E A -1.2858
62 E A -2.4412
63 A A 0.0000
64 L A 0.0000
65 K A -2.7959
66 P A -2.1095
67 L A 0.0000
68 E A -2.1194
69 E A -1.9649
70 V A -0.5468
71 L A 0.0000
72 N A -0.9881
73 L A 0.8119
74 A A 0.0000
75 Q A -1.4854
76 S A -1.8424
77 K A -2.5646
78 N A -2.6200
79 F A 0.0000
80 H A -1.8093
81 L A 0.0289
82 L A -0.9922
83 R A -2.7552
84 P A 0.0000
85 R A -3.3730
86 D A -2.8391
87 L A -1.4061
88 I A 0.0000
89 S A -1.2392
90 N A -0.7281
91 I A 0.0000
92 N A -0.2959
93 V A 1.1660
94 I A 0.0000
95 V A 0.0000
96 L A 0.2455
97 E A -1.1867
98 L A 0.0000
99 K A -1.6223
100 G A -1.5789
101 S A -1.4417
102 E A -2.1567
103 T A -0.9823
104 T A -0.0906
105 F A 0.2970
106 M A 0.8391
107 C A -0.8123
108 E A -2.1180
109 Y A -1.8506
110 A A -2.4868
111 D A -3.0099
112 E A -3.0370
113 T A -1.9634
114 A A 0.0000
115 T A -0.8976
116 I A 0.0000
117 V A -0.7356
118 E A -1.8300
119 F A 0.0000
120 L A 0.0000
121 N A -1.9398
122 R A -2.4755
123 W A 0.0000
124 I A 0.0000
125 T A -1.2631
126 F A 0.0000
127 S A 0.0000
128 Q A -1.4861
129 S A -0.8041
130 I A 0.0000
131 I A -0.3715
132 S A -0.3027
133 T A -0.0294
134 L A 0.1015
135 T A -0.0656
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 -1.2046 1.7111 View CSV PDB
4.5 -1.2698 1.6311 View CSV PDB
5.0 -1.3493 1.6166 View CSV PDB
5.5 -1.4197 1.6166 View CSV PDB
6.0 -1.4557 1.6166 View CSV PDB
6.5 -1.4431 1.6166 View CSV PDB
7.0 -1.3856 1.6166 View CSV PDB
7.5 -1.2988 1.6166 View CSV PDB
8.0 -1.1973 1.6166 View CSV PDB
8.5 -1.0884 1.6166 View CSV PDB
9.0 -0.9752 1.6166 View CSV PDB