Project name: 45b01a370147df2

Status: done

Started: 2026-03-03 20:21:01
Chain sequence(s) A: MSHKVTKAHNGATLTVAKGELVEIQLPLLYSDDALHLAWYFEGGTKESPNESMFTVENKYKPPRLTEELNTIGSGSKLFPEVIDLGGTEHFHVTVKAAGTHAVNLTYMRPIVMGNGTLVSERFTVYLKAN
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/45b01a370147df2/tmp/folded.pdb                (00:03:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:31)
Show buried residues
Minimal score value
-3.0858
Maximal score value
2.3091
Average score
-0.6391
Total score value
-83.0776
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 0.7413
2 S A -0.2703
3 H A -1.0222
4 K A -1.9424
5 V A 0.0000
6 T A -1.6247
7 K A -2.2254
8 A A -1.2667
9 H A -1.6557
10 N A -2.3259
11 G A -1.4185
12 A A -0.6921
13 T A -0.2651
14 L A -0.1023
15 T A -0.7194
16 V A 0.0000
17 A A -1.4404
18 K A -2.6335
19 G A -1.5808
20 E A -0.8312
21 L A -0.1435
22 V A 0.0000
23 E A -1.3074
24 I A 0.0000
25 Q A -1.0856
26 L A 0.0000
27 P A -0.0061
28 L A 0.0000
29 L A 1.4539
30 Y A 1.0093
31 S A -0.8005
32 D A -2.2544
33 D A -2.4740
34 A A -1.1611
35 L A -0.6997
36 H A -0.7821
37 L A 0.2276
38 A A 0.0000
39 W A 0.0000
40 Y A -1.2462
41 F A 0.0000
42 E A -2.4428
43 G A -1.4357
44 G A -0.8693
45 T A -1.4391
46 K A -2.0906
47 E A -3.0858
48 S A -2.3837
49 P A -1.9907
50 N A -1.8425
51 E A -2.5961
52 S A -1.4384
53 M A -1.2046
54 F A 0.0000
55 T A -1.5675
56 V A -1.8817
57 E A -2.6348
58 N A -2.0297
59 K A -1.2671
60 Y A -0.2007
61 K A -1.0779
62 P A -0.6218
63 P A -0.8571
64 R A -1.5941
65 L A -0.6069
66 T A -1.6475
67 E A -2.7936
68 E A -2.4034
69 L A -0.8924
70 N A -1.7398
71 T A -0.7960
72 I A 0.4025
73 G A -0.1814
74 S A -0.7038
75 G A -0.7265
76 S A -0.4559
77 K A -0.9984
78 L A 0.8330
79 F A 0.8792
80 P A 0.1597
81 E A -0.4294
82 V A 1.1059
83 I A 1.1116
84 D A -0.0584
85 L A 0.9991
86 G A 0.4892
87 G A -0.2380
88 T A -0.1401
89 E A 0.0000
90 H A -1.0941
91 F A 0.0000
92 H A -1.2588
93 V A 0.0000
94 T A -1.0024
95 V A 0.0000
96 K A -1.9749
97 A A -1.4717
98 A A -1.2799
99 G A -1.0145
100 T A -0.5022
101 H A 0.0000
102 A A -0.0109
103 V A 0.0000
104 N A -1.2184
105 L A 0.0000
106 T A -1.2730
107 Y A 0.0000
108 M A 0.0000
109 R A 0.8584
110 P A 1.3168
111 I A 2.3091
112 V A 1.9496
113 M A 1.4596
114 G A -0.0872
115 N A -0.8014
116 G A 0.0406
117 T A 1.1979
118 L A 2.0179
119 V A 1.6612
120 S A 0.1628
121 E A -1.4154
122 R A -2.5710
123 F A 0.0000
124 T A 0.0000
125 V A 0.0000
126 Y A 0.0225
127 L A 0.0000
128 K A -1.2398
129 A A 0.0000
130 N A -1.9303
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 -0.3109 3.9559 View CSV PDB
4.5 -0.3948 3.6653 View CSV PDB
5.0 -0.4974 3.6653 View CSV PDB
5.5 -0.5981 3.6653 View CSV PDB
6.0 -0.6772 3.6653 View CSV PDB
6.5 -0.7188 3.6653 View CSV PDB
7.0 -0.7208 3.6653 View CSV PDB
7.5 -0.6956 3.6653 View CSV PDB
8.0 -0.6563 3.6653 View CSV PDB
8.5 -0.6085 3.6653 View CSV PDB
9.0 -0.5522 3.6653 View CSV PDB