Project name: 8c01d03c9028c1b

Status: done

Started: 2026-01-29 02:15:03
Chain sequence(s) A: SSNLPKTDDEWRAWLRARNAEPLAFEVTRKAATERWFTGKYETHWEPGQYTCICCDAVLFDATTKFDAGCGPPSFYQAANENAIAQKVDRSHGMVRVESVCAQCGAHLGHVFEDGPEPTGLRYCMNSASLNFE
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 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                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8c01d03c9028c1b/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:28)
Show buried residues
Minimal score value
-3.6198
Maximal score value
1.6508
Average score
-0.8834
Total score value
-117.4934
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
3 S A -0.6560
4 S A -1.0060
5 N A -1.5027
6 L A -0.7689
7 P A -1.1235
8 K A -1.6602
9 T A -2.3471
10 D A -3.5128
11 D A -3.6198
12 E A -3.0772
13 W A 0.0000
14 R A -3.4081
15 A A -2.3696
16 W A -1.7152
17 L A 0.0000
18 R A -3.2576
19 A A -1.8008
20 R A -2.5778
21 N A -2.8457
22 A A -2.4537
23 E A -2.7279
24 P A -1.6800
25 L A -0.5674
26 A A 0.0000
27 F A 0.0000
28 E A -1.6339
29 V A 0.0000
30 T A 0.0000
31 R A -1.9235
32 K A -2.1706
33 A A -1.1365
34 A A -0.9883
35 T A -0.6171
36 E A 0.0000
37 R A -0.8433
38 W A 1.1233
39 F A 1.6508
40 T A 0.1899
41 G A -0.8233
42 K A -1.8223
43 Y A 0.0000
44 E A -0.3912
45 T A -0.5163
46 H A -0.7194
47 W A -0.0817
48 E A -1.7015
49 P A -1.3347
50 G A -1.4451
51 Q A -1.4024
52 Y A 0.0000
53 T A 0.0000
54 C A 0.0000
55 I A -0.4667
56 C A 0.0000
57 C A -0.3228
58 D A -0.7806
59 A A -0.2313
60 V A -0.1364
61 L A 0.0000
62 F A 0.0000
63 D A -1.0428
64 A A -0.7776
65 T A -0.4335
66 T A 0.0000
67 K A 0.0000
68 F A -0.5299
69 D A -1.6918
70 A A -1.2279
71 G A -0.5526
72 C A 0.1802
73 G A 0.0000
74 P A -0.0612
75 P A 0.0000
76 S A 0.0000
77 F A 0.0000
78 Y A -0.8652
79 Q A -1.1803
80 A A -1.2369
81 A A -1.3532
82 N A -2.5006
83 E A -3.1014
84 N A -2.5785
85 A A -1.5221
86 I A -1.2194
87 A A -1.1756
88 Q A -1.1661
89 K A -0.9946
90 V A 0.7606
91 D A -0.3327
92 R A -1.1629
93 S A -0.9301
94 H A -1.2168
95 G A -0.6954
96 M A 0.5106
97 V A 1.3679
98 R A 0.3298
99 V A 0.1325
100 E A -0.4346
101 S A 0.0000
102 V A 0.0000
103 C A 0.0000
104 A A -0.9172
105 Q A -1.2811
106 C A 0.0000
107 G A -0.6321
108 A A 0.0000
109 H A 0.0000
110 L A 0.0000
111 G A 0.0000
112 H A -0.2573
113 V A 0.0000
114 F A -1.1486
115 E A -2.4705
116 D A -2.8056
117 G A -1.8841
118 P A -1.6890
119 E A -2.1847
120 P A -1.4416
121 T A -1.3900
122 G A -1.8790
123 L A -1.4322
124 R A -1.0125
125 Y A 0.0000
126 C A 0.0943
127 M A 0.0000
128 N A 0.0000
129 S A 0.0000
130 A A -0.8936
131 S A 0.0000
132 L A 0.0000
133 N A -0.8663
134 F A -1.3494
135 E A -2.1479
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 -0.3568 4.5051 View CSV PDB
4.5 -0.4531 4.4946 View CSV PDB
5.0 -0.5691 4.4817 View CSV PDB
5.5 -0.6874 4.4736 View CSV PDB
6.0 -0.7908 4.4805 View CSV PDB
6.5 -0.8657 4.5111 View CSV PDB
7.0 -0.9105 4.5632 View CSV PDB
7.5 -0.9358 4.6278 View CSV PDB
8.0 -0.9504 4.6977 View CSV PDB
8.5 -0.9553 4.7692 View CSV PDB
9.0 -0.9479 4.8408 View CSV PDB