Project name: ae3cc202ce8ccf

Status: done

Started: 2025-11-04 19:30:02
Chain sequence(s) A: FDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage Used: no changes made
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:04)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:16)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:16)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:16)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ae3cc202ce8ccf/tmp/folded.pdb                 (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:03)
Show buried residues
Minimal score value
-2.8621
Maximal score value
1.2265
Average score
-0.741
Total score value
-99.2959
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 F A 0.4942
2 D A -1.8180
3 A A -1.3477
4 S A -1.9577
5 N A -2.3115
6 F A 0.0000
7 K A -2.5376
8 D A -1.5759
9 F A 0.0000
10 S A -0.7864
11 S A -0.8822
12 I A 0.0000
13 A A -0.3925
14 S A -0.5148
15 A A -0.2558
16 S A -0.4571
17 S A 0.0000
18 S A -0.0121
19 W A 0.0000
20 Q A -0.9032
21 N A 0.0000
22 Q A -1.6401
23 S A -1.2018
24 G A -1.0642
25 S A 0.0000
26 T A -0.6823
27 M A 0.0000
28 I A 0.0826
29 I A 0.0000
30 Q A -1.0726
31 V A 0.0000
32 D A -0.9061
33 S A 0.0635
34 F A 0.9855
35 G A -0.6761
36 N A -1.2699
37 V A 0.0000
38 S A -1.0184
39 G A -0.5826
40 Q A -0.6817
41 Y A 0.0000
42 V A 0.0000
43 N A 0.0000
44 R A -1.6289
45 A A -1.4957
46 Q A -1.7407
47 G A -1.2837
48 T A -0.9919
49 G A -1.3094
50 C A 0.0000
51 Q A -1.8997
52 N A -1.9157
53 S A -1.3121
54 P A -1.0814
55 Y A 0.0000
56 P A -0.8273
57 L A 0.0000
58 T A -0.9058
59 G A -1.2105
60 R A -1.7576
61 V A 0.0000
62 N A -1.1947
63 G A -0.9917
64 T A -0.2653
65 F A 0.9347
66 I A 0.0000
67 A A -0.3161
68 F A 0.0000
69 S A -0.5698
70 V A 0.0000
71 G A -1.1150
72 W A 0.0000
73 N A -2.6802
74 N A -1.6842
75 S A -1.3529
76 T A -1.3608
77 E A -2.6275
78 N A -2.7190
79 C A -1.8525
80 N A -2.2460
81 S A -1.0009
82 A A -0.2562
83 T A 0.0000
84 G A -0.4779
85 W A 0.0000
86 T A -0.0397
87 G A 0.6705
88 Y A 1.0024
89 A A 0.0000
90 Q A -0.6148
91 V A -1.1380
92 N A -1.8738
93 G A -1.6490
94 N A -2.3060
95 N A -1.7284
96 T A 0.0000
97 E A 0.0000
98 I A 0.0000
99 V A 0.3969
100 T A 0.0000
101 S A -0.8725
102 W A -0.9269
103 N A -0.9468
104 L A -0.0286
105 A A -0.0660
106 Y A -0.6905
107 E A -1.9598
108 G A -1.2299
109 G A -1.0977
110 S A -0.9333
111 G A -1.1108
112 P A -0.7378
113 A A -0.0195
114 I A 0.8298
115 E A -0.9337
116 Q A -1.7930
117 G A -1.6363
118 Q A -1.6495
119 D A 0.0000
120 T A -0.6350
121 F A 0.0000
122 Q A -0.8158
123 Y A 0.0941
124 V A 0.4151
125 P A -0.1672
126 T A -0.5028
127 T A -1.2028
128 E A -2.8621
129 N A -2.6287
130 K A -2.4165
131 S A -0.7078
132 L A 1.2265
133 L A 1.0164
134 K A -0.9677
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 -0.2433 3.1147 View CSV PDB
4.5 -0.2817 2.9899 View CSV PDB
5.0 -0.329 2.9705 View CSV PDB
5.5 -0.378 2.9507 View CSV PDB
6.0 -0.4205 2.9309 View CSV PDB
6.5 -0.4491 2.911 View CSV PDB
7.0 -0.4604 2.8914 View CSV PDB
7.5 -0.4567 2.8723 View CSV PDB
8.0 -0.4426 2.8551 View CSV PDB
8.5 -0.4215 2.8416 View CSV PDB
9.0 -0.3961 2.8334 View CSV PDB