Project name: 5aa5981cc4d8ef2

Status: done

Started: 2025-08-07 18:39:29
Chain sequence(s) A: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
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]                                                (00:00:08)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:08)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:08)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:08)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5aa5981cc4d8ef2/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:32)
Show buried residues
Minimal score value
-3.3584
Maximal score value
0.6504
Average score
-1.0276
Total score value
-132.5592
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
1 K A -1.5300
2 V A 0.0867
3 F A 0.0000
4 G A -1.0097
5 R A -1.2466
6 C A -1.0068
7 E A -1.1966
8 L A 0.0000
9 A A 0.0000
10 A A -1.1842
11 A A -1.3807
12 M A 0.0000
13 K A -2.2600
14 R A -2.5358
15 H A -2.0213
16 G A -1.9774
17 L A 0.0000
18 D A -2.2858
19 N A -2.3142
20 Y A -1.7759
21 R A -2.4297
22 G A -1.8160
23 Y A -1.2599
24 S A -1.4249
25 L A 0.0000
26 G A 0.0000
27 N A -1.0898
28 W A 0.0000
29 V A 0.0000
30 C A 0.0000
31 A A 0.0000
32 A A 0.0000
33 K A -1.0211
34 F A -0.0004
35 E A -0.2871
36 S A 0.0000
37 N A -1.1903
38 F A 0.0000
39 N A -1.0780
40 T A 0.0000
41 Q A -1.4116
42 A A -1.1227
43 T A -1.3302
44 N A -1.9773
45 R A -2.8047
46 N A -2.1212
47 T A -1.3019
48 D A -1.7703
49 G A -1.8851
50 S A 0.0000
51 T A 0.0000
52 D A -1.2272
53 Y A 0.0000
54 G A 0.0000
55 I A 0.0000
56 L A 0.0000
57 Q A -0.3495
58 I A 0.0000
59 N A -0.6771
60 S A 0.0000
61 R A -1.1705
62 W A -0.0910
63 W A -0.5059
64 C A 0.0000
65 N A -1.9142
66 D A -1.6243
67 G A -1.8294
68 R A -2.5042
69 T A 0.0000
70 P A -1.5339
71 G A -1.4112
72 S A -1.6980
73 R A -1.9861
74 N A -1.3741
75 L A -0.3905
76 C A -0.9548
77 N A -1.3681
78 I A -0.5773
79 P A -0.8332
80 C A 0.0000
81 S A -0.4522
82 A A -0.3640
83 L A 0.0000
84 L A -0.8392
85 S A -1.2113
86 S A -1.5870
87 D A -2.1131
88 I A 0.0000
89 T A -1.0157
90 A A -0.7348
91 S A 0.0000
92 V A 0.0000
93 N A -1.7949
94 C A 0.0000
95 A A 0.0000
96 K A -2.0339
97 K A -2.2683
98 I A 0.0000
99 V A 0.0000
100 S A -2.3148
101 D A -2.8143
102 G A -2.1893
103 N A -2.1076
104 G A -1.7204
105 M A 0.0000
106 N A -1.1145
107 A A -0.5010
108 W A 0.0000
109 V A 0.6504
110 A A -0.6523
111 W A 0.0000
112 R A -2.5964
113 N A -2.6753
114 R A -2.9443
115 C A 0.0000
116 K A -3.3584
117 G A -2.2715
118 T A -2.0988
119 D A -2.4102
120 V A -1.8596
121 Q A -1.8381
122 A A -1.3090
123 W A -0.8573
124 I A -0.6890
125 R A -1.7912
126 G A -1.2576
127 C A -1.0873
128 R A -1.3860
129 L A 0.0300
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 -1.0861 1.1103 View CSV PDB
4.5 -1.1263 1.0907 View CSV PDB
5.0 -1.1664 1.0711 View CSV PDB
5.5 -1.2015 1.0518 View CSV PDB
6.0 -1.2267 1.0333 View CSV PDB
6.5 -1.2389 1.017 View CSV PDB
7.0 -1.2403 1.0049 View CSV PDB
7.5 -1.2337 0.9983 View CSV PDB
8.0 -1.2191 0.9955 View CSV PDB
8.5 -1.1959 1.0085 View CSV PDB
9.0 -1.1652 1.0672 View CSV PDB