Project name: a7fe0e092fe108a

Status: done

Started: 2026-01-29 05:49:53
Chain sequence(s) A: SNLPKTDDEWRAWLRARNAEPLAFEVTRKAATFRPFTGKYETHWEPGQYTCICCDAVLFDATTKFDAGCWAPSFYQAANENAIAQKVDRSHGMVRVESVCAQCGAHLGHVFEDGPEPTGLRYCMNSASLNFEKK
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a7fe0e092fe108a/tmp/folded.pdb                (00:04:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:58)
Show buried residues
Minimal score value
-3.6789
Maximal score value
1.469
Average score
-0.8852
Total score value
-118.6111
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 -0.9221
5 N A -1.6307
6 L A -0.7215
7 P A -1.0674
8 K A -1.6709
9 T A -2.0787
10 D A -2.9429
11 D A -3.1562
12 E A -2.5491
13 W A 0.0000
14 R A -2.7787
15 A A -2.0286
16 W A -1.5107
17 L A 0.0000
18 R A -3.1289
19 A A -1.9702
20 R A -2.9995
21 N A -2.9266
22 A A -2.2615
23 E A -2.0833
24 P A -1.2945
25 L A -0.4517
26 A A 0.0000
27 F A 0.0000
28 E A -1.6824
29 V A 0.0000
30 T A 0.0000
31 R A -1.7363
32 K A -2.1630
33 A A -1.1313
34 A A -1.0187
35 T A -0.8430
36 F A 0.0000
37 R A -1.4622
38 P A -0.0701
39 F A 1.1580
40 T A -0.1064
41 G A -0.9047
42 K A -1.7353
43 Y A 0.0000
44 E A -0.4472
45 T A -0.5393
46 H A -0.7023
47 W A -0.1566
48 E A -1.9287
49 P A -2.0148
50 G A 0.0000
51 Q A -1.6969
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 -0.4294
58 D A -1.0608
59 A A -0.2478
60 V A 0.3774
61 L A 0.0000
62 F A 0.0000
63 D A -0.6713
64 A A -0.9606
65 T A -0.2909
66 T A 0.0000
67 K A 0.0000
68 F A -0.4367
69 D A -1.6163
70 A A -1.1181
71 G A -0.6221
72 C A -0.0246
73 W A 0.3122
74 A A 0.0000
75 P A 0.0000
76 S A 0.0000
77 F A 0.0000
78 Y A -0.6349
79 Q A -1.1651
80 A A -1.2572
81 A A -1.2125
82 N A -2.5502
83 E A -3.1544
84 N A -2.6771
85 A A 0.0000
86 I A 0.0000
87 A A -1.3501
88 Q A -1.1434
89 K A -1.1837
90 V A 0.7123
91 D A -0.3409
92 R A -1.1537
93 S A -0.9084
94 H A -1.1976
95 G A -0.6560
96 M A 0.6006
97 V A 1.4690
98 R A 0.4099
99 V A 0.1605
100 E A -0.4722
101 S A 0.0000
102 V A 0.0000
103 C A 0.0000
104 A A -1.2060
105 Q A -1.8180
106 C A 0.0000
107 G A -0.8150
108 A A 0.0000
109 H A 0.0000
110 L A 0.0000
111 G A 0.0000
112 H A -0.2314
113 V A 0.0000
114 F A -1.0520
115 E A -2.3799
116 D A -2.7456
117 G A -1.7730
118 P A -1.6216
119 E A -2.1470
120 P A -1.3869
121 T A -1.2900
122 G A -1.7827
123 L A -1.2204
124 R A -0.8582
125 Y A 0.0000
126 C A 0.1585
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 -1.0158
134 F A -1.6907
135 E A -2.9933
136 K A -3.6789
137 K A -3.2142
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 -0.5149 3.7105 View CSV PDB
4.5 -0.5984 3.7081 View CSV PDB
5.0 -0.6989 3.7047 View CSV PDB
5.5 -0.8003 3.7035 View CSV PDB
6.0 -0.8855 3.7128 View CSV PDB
6.5 -0.9406 3.7412 View CSV PDB
7.0 -0.9636 3.7898 View CSV PDB
7.5 -0.9651 3.8516 View CSV PDB
8.0 -0.9545 3.9201 View CSV PDB
8.5 -0.9336 3.9911 View CSV PDB
9.0 -0.9007 4.0627 View CSV PDB