Project name: 13fdfa676ce6fcc

Status: done

Started: 2026-08-09 11:07:57
Chain sequence(s) A: PHLLGYSEKICQIDRLDHVSSWLRNHTQFQGYVGQRKGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKDSDMIVPGPSYKGKVFFERPTFDGYVAWGCSSGKSRTESGEYCSSDSSVSSGLLPADRVLWIGDVACQ
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/13fdfa676ce6fcc/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:01)
Show buried residues
Minimal score value
-3.5054
Maximal score value
2.5186
Average score
-0.6725
Total score value
-96.1697
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
20 P A -0.4462
21 H A -0.5635
22 L A 0.3949
23 L A 1.4046
24 G A 0.7809
25 Y A 1.3498
26 S A 0.2793
27 E A -0.5413
28 K A 0.0835
29 I A 0.3705
30 C A -0.5210
31 Q A -1.3917
32 I A 0.0000
33 D A -2.7590
34 R A -3.5054
35 L A 0.0000
36 D A -1.8680
37 H A 0.0000
38 V A 0.0000
39 S A -1.0045
40 S A -1.0898
41 W A -1.2765
42 L A 0.0000
43 R A -3.1763
44 N A -2.8555
45 H A -2.2440
46 T A -1.9603
47 Q A -2.7383
48 F A 0.0000
49 Q A -1.9412
50 G A -0.4688
51 Y A 0.5423
52 V A 0.0000
53 G A -2.1814
54 Q A -2.0947
55 R A -2.9412
56 K A -2.9641
57 G A -3.0005
58 R A -2.3419
59 S A -1.8649
60 Q A -1.8405
61 V A -1.0104
62 S A -0.3071
63 Y A 0.0092
64 Y A 0.6834
65 P A -0.5947
66 A A -0.9028
67 E A -2.3568
68 N A -2.4151
69 S A -1.3656
70 Y A -0.4487
71 S A -1.2517
72 R A -1.6680
73 W A 0.2402
74 S A -0.3312
75 G A -0.1177
76 L A 0.2931
77 L A 0.2100
78 S A 0.0000
79 P A 0.6188
80 C A 0.0000
81 D A 0.0000
82 A A 0.0000
83 D A 1.3424
84 W A 1.0244
85 L A 1.0721
86 G A 0.6962
87 M A 1.4946
88 L A 2.5186
89 V A 2.2626
90 V A 0.6598
91 K A -1.5228
92 K A -2.5944
93 A A -2.2566
94 K A -3.1567
95 D A -2.8118
96 S A -1.4648
97 D A -0.8950
98 M A 0.3392
99 I A 0.6434
100 V A 0.5346
101 P A 0.0119
102 G A 0.0339
103 P A -0.4104
104 S A -1.3835
105 Y A 0.0000
106 K A -2.6889
107 G A -2.0020
108 K A -1.5956
109 V A 0.0000
110 F A 0.0000
111 F A 0.0000
112 E A 0.0000
113 R A -0.1092
114 P A 0.0165
115 T A 0.2714
116 F A 1.0684
117 D A -0.9646
118 G A 0.0339
119 Y A 0.0144
120 V A 0.0000
121 A A 0.0000
122 W A -0.3482
123 G A -0.1047
124 C A 0.0000
125 S A -1.2883
126 S A -1.4058
127 G A -1.5294
128 K A -1.6057
129 S A 0.0000
130 R A 0.0000
131 T A -1.9796
132 E A -2.8253
133 S A -1.7451
134 G A 0.0000
135 E A -1.2866
136 Y A 0.0678
137 C A -0.6919
138 S A -0.9482
139 S A -1.3792
140 D A -2.0873
141 S A -1.3263
142 S A -1.0899
143 V A 0.0000
144 S A -0.8772
145 S A -0.1506
146 G A -0.1303
147 L A 0.2916
148 L A 0.0000
149 P A -1.5042
150 A A 0.0000
151 D A -2.3434
152 R A -1.5662
153 V A 0.0000
154 L A 0.0000
155 W A 0.0000
156 I A 0.0000
157 G A -0.6614
158 D A -1.4360
159 V A -0.1450
160 A A -0.0493
161 C A -0.1512
162 Q A -0.9650
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 -0.6576 4.4656 View CSV PDB
4.5 -0.7376 4.3123 View CSV PDB
5.0 -0.8281 4.123 View CSV PDB
5.5 -0.9148 3.9182 View CSV PDB
6.0 -0.9843 3.708 View CSV PDB
6.5 -1.0281 3.4961 View CSV PDB
7.0 -1.0491 3.2841 View CSV PDB
7.5 -1.0573 3.0738 View CSV PDB
8.0 -1.0575 3.0136 View CSV PDB
8.5 -1.048 3.0409 View CSV PDB
9.0 -1.0246 3.0737 View CSV PDB