Project name: 63938421515b76d

Status: done

Started: 2026-02-04 01:57:23
Chain sequence(s) A: SSNLPKTDDEWRAWLRARNAEPLAFEVTRKAATERPFTGKYETHWEPGQYTCICCDAVLFDATTKFDAGCWAPSFYQAANENAIAQKVDRSHGMVRVESVCAQCGAHLGHVFEDGPEPTGLRYCMNSASLNFE
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                                          (00:02:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/63938421515b76d/tmp/folded.pdb                (00:02:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)
Show buried residues
Minimal score value
-3.1707
Maximal score value
1.3682
Average score
-0.8655
Total score value
-115.1098
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 -0.6381
4 S A -0.9739
5 N A -1.4651
6 L A -0.6911
7 P A -0.9781
8 K A -1.3531
9 T A -1.9395
10 D A -2.7884
11 D A -3.1707
12 E A -2.6755
13 W A 0.0000
14 R A -2.7834
15 A A -1.9805
16 W A -1.5555
17 L A 0.0000
18 R A -3.1458
19 A A -1.7534
20 R A -2.4610
21 N A -2.8551
22 A A -2.4709
23 E A -2.7656
24 P A -1.7219
25 L A -0.7976
26 A A 0.0000
27 F A 0.0000
28 E A -1.8433
29 V A 0.0000
30 T A 0.0000
31 R A -1.7748
32 K A -2.1998
33 A A -1.1816
34 A A -1.1037
35 T A -0.9551
36 E A -0.8748
37 R A -1.4516
38 P A 0.0849
39 F A 1.3558
40 T A -0.0894
41 G A -0.9348
42 K A -1.7769
43 Y A 0.0000
44 E A -0.2251
45 T A -0.3318
46 H A -0.7121
47 W A -0.0706
48 E A -1.6926
49 P A -1.3218
50 G A -1.4306
51 Q A -1.3831
52 Y A 0.0000
53 T A 0.0000
54 C A 0.0000
55 I A 0.0000
56 C A 0.0000
57 C A -0.3566
58 D A -0.8460
59 A A -0.2414
60 V A -0.1229
61 L A 0.0000
62 F A 0.0000
63 D A -1.0115
64 A A -0.7726
65 T A -0.4304
66 T A 0.0000
67 K A 0.0000
68 F A -0.4954
69 D A -1.5430
70 A A -1.0430
71 G A -0.3965
72 C A 0.3561
73 W A 0.9990
74 A A 0.0737
75 P A 0.0000
76 S A 0.0000
77 F A 0.0000
78 Y A -0.8250
79 Q A -1.1771
80 A A -1.2270
81 A A -1.3349
82 N A -2.4891
83 E A -3.1060
84 N A -2.5780
85 A A -1.5160
86 I A -1.2410
87 A A -1.2378
88 Q A -1.2710
89 K A -1.2614
90 V A 0.6437
91 D A -0.3972
92 R A -1.1987
93 S A -0.9470
94 H A -1.2357
95 G A -0.7222
96 M A 0.4605
97 V A 1.3682
98 R A 0.4141
99 V A 0.0700
100 E A -0.5028
101 S A 0.0000
102 V A 0.0000
103 C A 0.0000
104 A A -0.8817
105 Q A -1.1895
106 C A 0.0000
107 G A -0.6036
108 A A 0.0000
109 H A 0.0000
110 L A 0.0000
111 G A 0.0000
112 H A -0.2747
113 V A 0.0000
114 F A -1.0884
115 E A -2.4329
116 D A -2.7797
117 G A -1.8455
118 P A -1.6731
119 E A -2.1710
120 P A -1.4278
121 T A -1.3672
122 G A -1.8381
123 L A -1.3557
124 R A -0.9587
125 Y A 0.0000
126 C A 0.2685
127 M A 0.0000
128 N A 0.0000
129 S A 0.0000
130 A A -1.0186
131 S A 0.0000
132 L A 0.0000
133 N A -0.9604
134 F A -1.3602
135 E A -2.1326
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 -0.287 4.803 View CSV PDB
4.5 -0.3813 4.7439 View CSV PDB
5.0 -0.4948 4.6748 View CSV PDB
5.5 -0.6102 4.6142 View CSV PDB
6.0 -0.7103 4.6233 View CSV PDB
6.5 -0.7816 4.6569 View CSV PDB
7.0 -0.8225 4.7121 View CSV PDB
7.5 -0.8436 4.7796 View CSV PDB
8.0 -0.8537 4.8522 View CSV PDB
8.5 -0.8541 4.9266 View CSV PDB
9.0 -0.8428 5.0009 View CSV PDB