Project name: 912bdfce58ca8f1

Status: done

Started: 2026-01-29 03:46:52
Chain sequence(s) A: SNLPKTDDEWRAWLRARNAEPLAFEVTRKAATWRPFTGKYETHWEPGQYTCICCDAVLFDATTKFDAGCWAPSFYQAANENAIAQKVDRSHGMVRVESVCAQCGAHLGHVFEDGPEPTGLRYCMNSASLNFEKK
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                                          (00:02:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/912bdfce58ca8f1/tmp/folded.pdb                (00:02:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:39)
Show buried residues
Minimal score value
-3.7208
Maximal score value
1.4723
Average score
-0.8663
Total score value
-116.0822
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
4 S A -0.9541
5 N A -1.6906
6 L A -0.7316
7 P A -1.1010
8 K A -1.7399
9 T A -2.2561
10 D A -3.3375
11 D A -3.3683
12 E A -2.7178
13 W A 0.0000
14 R A -2.9237
15 A A -2.1469
16 W A -1.5859
17 L A 0.0000
18 R A -3.1427
19 A A -1.9802
20 R A -2.9818
21 N A -2.9033
22 A A -2.2199
23 E A -1.9768
24 P A -1.1559
25 L A -0.1735
26 A A 0.0000
27 F A 0.0000
28 E A -1.2105
29 V A 0.0000
30 T A 0.0000
31 R A -1.7883
32 K A -2.0515
33 A A -1.0346
34 A A -0.8474
35 T A -0.6990
36 W A -0.5668
37 R A -1.3981
38 P A -0.0025
39 F A 1.2404
40 T A -0.0285
41 G A -0.7785
42 K A -1.6001
43 Y A 0.0000
44 E A 0.0000
45 T A -0.4290
46 H A -0.6019
47 W A -0.0772
48 E A -1.8270
49 P A -1.9812
50 G A 0.0000
51 Q A -1.7436
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 -0.4107
58 D A -1.0281
59 A A -0.2338
60 V A 0.3632
61 L A 0.0000
62 F A 0.0000
63 D A -0.6999
64 A A -0.9587
65 T A -0.2833
66 T A 0.0000
67 K A 0.0000
68 F A -0.3923
69 D A -1.5781
70 A A -1.0446
71 G A -0.5629
72 C A 0.0833
73 W A 0.4060
74 A A 0.0000
75 P A 0.0000
76 S A 0.0000
77 F A 0.0000
78 Y A -0.6075
79 Q A -1.1609
80 A A -1.2533
81 A A -1.2209
82 N A -2.5543
83 E A -3.1569
84 N A -2.6784
85 A A 0.0000
86 I A 0.0000
87 A A -1.3193
88 Q A -1.0897
89 K A -1.1049
90 V A 0.7586
91 D A -0.3006
92 R A -1.1424
93 S A -0.9105
94 H A -1.1999
95 G A -0.6607
96 M A 0.5940
97 V A 1.4723
98 R A 0.4265
99 V A 0.2056
100 E A -0.3845
101 S A 0.0000
102 V A 0.0000
103 C A 0.0000
104 A A -1.2112
105 Q A -1.8267
106 C A 0.0000
107 G A -0.8410
108 A A 0.0000
109 H A 0.0000
110 L A 0.0000
111 G A 0.0000
112 H A -0.1634
113 V A 0.0000
114 F A -1.0085
115 E A -2.3687
116 D A -2.7214
117 G A -1.7376
118 P A -1.6097
119 E A -2.1662
120 P A -1.4056
121 T A -1.3013
122 G A -1.7923
123 L A -1.2288
124 R A 0.0000
125 Y A 0.0000
126 C A 0.2431
127 M A 0.0000
128 N A 0.0000
129 S A 0.0000
130 A A 0.0000
131 S A 0.0000
132 L A 0.0000
133 N A -1.0164
134 F A -1.7195
135 E A -3.1152
136 K A -3.7208
137 K A -3.2306
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 -0.5051 3.7805 View CSV PDB
4.5 -0.5837 3.7815 View CSV PDB
5.0 -0.6793 3.7845 View CSV PDB
5.5 -0.7763 3.7933 View CSV PDB
6.0 -0.8584 3.8147 View CSV PDB
6.5 -0.9122 3.8549 View CSV PDB
7.0 -0.936 3.9112 View CSV PDB
7.5 -0.9396 3.9758 View CSV PDB
8.0 -0.932 4.0437 View CSV PDB
8.5 -0.915 4.1125 View CSV PDB
9.0 -0.8867 4.1811 View CSV PDB