Project name: aabd2d1baa93161

Status: done

Started: 2026-08-12 08:23:31
Chain sequence(s) A: MKYLLPTAAAGLLLLAAQPAMASRAEELYERIRRLLKELGMEWYPAARDMLWYIEQHFVDPSSKFHDKGVEVMEKVVEILEEAVRAQKENPEDTRPRNEALREAWFLVMRAMSGGGGSHHHHHHKLDYKDHDGDYKDHDI
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aabd2d1baa93161/tmp/folded.pdb                (00:07:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:56)
Show buried residues
Minimal score value
-4.3343
Maximal score value
3.4575
Average score
-1.3352
Total score value
-186.925
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 M A 0.4794
2 K A 0.1129
3 Y A 1.7285
4 L A 2.4567
5 L A 2.3061
6 P A 0.9981
7 T A 0.3919
8 A A 0.1319
9 A A 0.1254
10 A A 0.5176
11 G A 0.9994
12 L A 2.7397
13 L A 3.3918
14 L A 3.4575
15 L A 2.8453
16 A A 1.1371
17 A A 0.1055
18 Q A -0.8728
19 P A -0.4760
20 A A 0.1214
21 M A 0.3282
22 A A -0.6182
23 S A -1.4288
24 R A -2.5448
25 A A 0.0000
26 E A -2.8697
27 E A -3.2653
28 L A 0.0000
29 Y A -2.8320
30 E A -3.0469
31 R A -4.0214
32 I A 0.0000
33 R A -3.8854
34 R A -4.3343
35 L A 0.0000
36 L A 0.0000
37 K A -3.8885
38 E A -3.5640
39 L A 0.0000
40 G A -1.6215
41 M A 0.0000
42 E A -2.1853
43 W A 0.1157
44 Y A -0.1908
45 P A -0.9609
46 A A -1.1594
47 A A 0.0000
48 R A -2.2718
49 D A -2.0603
50 M A 0.0000
51 L A 0.0000
52 W A -0.5946
53 Y A -0.5607
54 I A 0.0000
55 E A -2.2024
56 Q A -1.7249
57 H A -1.4350
58 F A 0.0000
59 V A -2.0246
60 D A -2.1515
61 P A -1.2983
62 S A -1.1823
63 S A -1.6548
64 K A -2.2354
65 F A -1.6117
66 H A 0.0000
67 D A -2.8746
68 K A -2.3526
69 G A 0.0000
70 V A -2.5536
71 E A -3.1178
72 V A 0.0000
73 M A 0.0000
74 E A -3.2993
75 K A -2.7142
76 V A 0.0000
77 V A 0.0000
78 E A -3.2754
79 I A -2.3872
80 L A 0.0000
81 E A -3.8173
82 E A -3.7622
83 A A 0.0000
84 V A 0.0000
85 R A -4.1006
86 A A -3.3716
87 Q A -3.8384
88 K A -4.0039
89 E A -3.7938
90 N A -3.1504
91 P A -2.7685
92 E A -2.9836
93 D A -2.6390
94 T A -2.2715
95 R A -3.0709
96 P A -2.5630
97 R A -2.8614
98 N A -3.0002
99 E A -3.5921
100 A A 0.0000
101 L A 0.0000
102 R A -2.5894
103 E A -1.7017
104 A A 0.0000
105 W A -0.3975
106 F A 0.5000
107 L A -0.1554
108 V A 0.0000
109 M A -0.0873
110 R A -1.3908
111 A A 0.0000
112 M A -0.6768
113 S A -1.2448
114 G A -1.2305
115 G A -1.4129
116 G A -1.2585
117 G A -1.3782
118 S A -1.5227
119 H A -2.1888
120 H A -2.5330
121 H A -2.7664
122 H A -2.9820
123 H A -2.7510
124 H A -2.5750
125 K A -2.2716
126 L A -0.4615
127 D A -1.8592
128 Y A -0.8799
129 K A -2.8476
130 D A -3.6399
131 H A -3.4492
132 D A -3.6325
133 G A -2.7768
134 D A -2.7661
135 Y A -1.3360
136 K A -3.0507
137 D A -3.3139
138 H A -2.4824
139 D A -2.0016
140 I A 0.6339
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.1881 4.509 View CSV PDB
4.5 -1.315 4.509 View CSV PDB
5.0 -1.4751 4.509 View CSV PDB
5.5 -1.6373 4.509 View CSV PDB
6.0 -1.769 4.509 View CSV PDB
6.5 -1.8525 4.509 View CSV PDB
7.0 -1.8919 4.509 View CSV PDB
7.5 -1.9026 4.509 View CSV PDB
8.0 -1.8961 4.509 View CSV PDB
8.5 -1.8753 4.509 View CSV PDB
9.0 -1.838 4.509 View CSV PDB