Project name: 20371d850294bbd

Status: done

Started: 2025-03-09 23:07:43
Chain sequence(s) A: MVLSPADKTNVKTAWGKIGGHAAEYGAEALFRMFLSFPTTKTYFHHFDLSAGSAQIKSHGKKVSDALTTAVNHLDDLPTALSALSDLHAHKLRVDPVNFKLLSHCLLVTLSAHHPADFTPAVHASLDKFLATVSTVLTS
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/20371d850294bbd/tmp/folded.pdb                (00:01:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)
Show buried residues
Minimal score value
-3.1687
Maximal score value
1.9202
Average score
-0.7839
Total score value
-108.9617
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 M A 1.7254
2 V A 1.9202
3 L A 0.0000
4 S A 0.1916
5 P A -0.3949
6 A A -0.3633
7 D A 0.0000
8 K A -1.2076
9 T A -0.7559
10 N A -0.8467
11 V A 0.0000
12 K A -1.8489
13 T A -1.3346
14 A A -1.3261
15 W A -1.3353
16 G A -1.7751
17 K A -2.5388
18 I A 0.0000
19 G A -1.6255
20 G A -1.6276
21 H A -2.2282
22 A A -2.0626
23 A A -2.7223
24 E A -2.9597
25 Y A 0.0000
26 G A 0.0000
27 A A -2.0073
28 E A -1.1881
29 A A 0.0000
30 L A 0.0000
31 F A 0.3117
32 R A 0.2720
33 M A 0.0000
34 F A 0.0000
35 L A 1.4329
36 S A 0.6647
37 F A 0.6006
38 P A 0.0474
39 T A -0.0891
40 T A 0.0000
41 K A -0.5872
42 T A -0.5459
43 Y A -0.2746
44 F A -0.7041
45 H A -1.5361
46 H A -1.6276
47 F A -1.3216
48 D A -1.9061
49 L A -0.7115
50 S A -0.5712
51 A A -0.3655
52 G A -1.0141
53 S A 0.0000
54 A A -1.2402
55 Q A -1.8059
56 I A 0.0000
57 K A -2.9910
58 S A -2.1761
59 H A -1.8394
60 G A 0.0000
61 K A -3.1687
62 K A -2.2895
63 V A -1.3178
64 S A 0.0000
65 D A -1.9656
66 A A -1.1007
67 L A 0.0000
68 T A -1.1633
69 T A -0.9498
70 A A 0.0000
71 V A 0.0000
72 N A -2.2064
73 H A -2.3095
74 L A -1.8725
75 D A -2.6490
76 D A -2.6016
77 L A 0.0000
78 P A -1.0301
79 T A -0.8904
80 A A -0.9716
81 L A 0.0000
82 S A -0.6062
83 A A -0.4980
84 L A -0.3317
85 S A -1.0959
86 D A -2.3559
87 L A -1.3927
88 H A -1.6655
89 A A -2.0851
90 H A -2.5405
91 K A -2.5533
92 L A -1.3681
93 R A -2.6432
94 V A -1.0927
95 D A -1.2023
96 P A -0.5631
97 V A 0.8653
98 N A 0.0000
99 F A -0.3217
100 K A -1.2975
101 L A -0.3137
102 L A -0.0649
103 S A -0.9622
104 H A -1.2520
105 C A 0.0000
106 L A 0.0000
107 L A 0.0000
108 V A 0.1928
109 T A 0.0000
110 L A 0.0000
111 S A -0.2198
112 A A -0.1174
113 H A -0.8331
114 H A -0.9060
115 P A -0.5360
116 A A -0.3978
117 D A -1.0065
118 F A -0.3367
119 T A -0.3585
120 P A -0.3811
121 A A -0.2025
122 V A -0.5286
123 H A -0.9532
124 A A -0.8406
125 S A 0.0000
126 L A 0.0000
127 D A -2.0207
128 K A -0.9646
129 F A 0.0000
130 L A 0.0000
131 A A -0.8577
132 T A 0.1361
133 V A 0.0000
134 S A -0.2666
135 T A -0.2358
136 V A 0.0000
137 L A 0.0000
138 T A -0.6289
139 S A -0.5819
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 -0.7181 2.0411 View CSV PDB
4.5 -0.7753 2.0332 View CSV PDB
5.0 -0.8306 2.0402 View CSV PDB
5.5 -0.8671 2.0578 View CSV PDB
6.0 -0.8735 2.0924 View CSV PDB
6.5 -0.8524 2.1425 View CSV PDB
7.0 -0.8191 2.2013 View CSV PDB
7.5 -0.7847 2.2635 View CSV PDB
8.0 -0.7496 2.3268 View CSV PDB
8.5 -0.7075 2.3901 View CSV PDB
9.0 -0.6519 2.4522 View CSV PDB