Project name: 7dcf68eea99e13d

Status: done

Started: 2026-04-07 22:31:43
Chain sequence(s) A: MPSACANGWIQYDKHCYLDTNIKMSTDNAVYQCRKLRARLPRPDTRHLRVLFSIFYKDYWVSLKKTNDKWLDINNDKDIDISKLTNFKQLNSTTDSEACYIYKSGKLVKTVCKSTQSVLCVKRFYKGS
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage Used: no changes made
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:38)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:38)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:38)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7dcf68eea99e13d/tmp/folded.pdb                (00:04:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:15)
Show buried residues
Minimal score value
-3.8234
Maximal score value
1.5444
Average score
-1.0446
Total score value
-133.7052
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 0.8776
2 P A 0.1531
3 S A -0.4841
4 A A -0.8185
5 C A -0.6139
6 A A -0.6587
7 N A -1.2889
8 G A -0.9007
9 W A -0.2505
10 I A 0.3268
11 Q A -1.2311
12 Y A -0.8623
13 D A -1.9448
14 K A -2.5494
15 H A 0.0000
16 C A 0.0000
17 Y A 0.0000
18 L A -0.1847
19 D A -0.2006
20 T A -0.3831
21 N A -0.8030
22 I A 0.4466
23 K A -1.2813
24 M A 0.0000
25 S A -1.6887
26 T A 0.0000
27 D A -2.4117
28 N A -2.3594
29 A A 0.0000
30 V A 0.0000
31 Y A -1.0347
32 Q A -1.3053
33 C A 0.0000
34 R A -2.7182
35 K A -2.5500
36 L A -1.7077
37 R A -2.7837
38 A A -2.1698
39 R A -1.8387
40 L A 0.0000
41 P A 0.0000
42 R A -0.9246
43 P A 0.0000
44 D A -1.3788
45 T A -1.4281
46 R A -2.2833
47 H A -1.3693
48 L A 0.0000
49 R A -2.0050
50 V A 0.0239
51 L A 0.0000
52 F A 0.8991
53 S A 0.8452
54 I A 1.2967
55 F A 0.0000
56 Y A 1.5444
57 K A -0.1897
58 D A -1.0875
59 Y A 0.0000
60 W A 0.0000
61 V A 0.0000
62 S A 0.0000
63 L A 0.0000
64 K A -1.3989
65 K A -2.3072
66 T A -2.6622
67 N A -3.2766
68 D A -3.4502
69 K A -3.6305
70 W A -2.8658
71 L A -2.6838
72 D A 0.0000
73 I A -1.8724
74 N A -1.7253
75 N A -2.6321
76 D A -3.4307
77 K A -3.8234
78 D A -3.7972
79 I A 0.0000
80 D A -2.7307
81 I A 0.0000
82 S A -1.8649
83 K A -2.1540
84 L A 0.0000
85 T A -1.0005
86 N A -1.4214
87 F A -1.6389
88 K A -2.5229
89 Q A -2.4016
90 L A 0.0000
91 N A -2.1744
92 S A -1.6577
93 T A -1.7030
94 T A -1.3173
95 D A -2.4339
96 S A -2.6144
97 E A -2.7446
98 A A 0.0000
99 C A 0.0000
100 Y A 0.0000
101 I A 0.0000
102 Y A 0.0000
103 K A -1.8958
104 S A -1.4492
105 G A -1.6924
106 K A -2.0401
107 L A 0.0000
108 V A -1.0568
109 K A -1.3268
110 T A -0.1088
111 V A 0.7274
112 C A -0.7371
113 K A -1.6576
114 S A -0.6063
115 T A -0.8381
116 Q A -0.8320
117 S A 0.0000
118 V A 0.0000
119 L A 0.0000
120 C A 0.0000
121 V A 0.0000
122 K A -2.0306
123 R A -2.3243
124 F A -1.1880
125 Y A -0.2074
126 K A -1.4977
127 G A -1.0669
128 S A -0.6638
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 -1.3503 2.0308 View CSV PDB
4.5 -1.4116 2.0308 View CSV PDB
5.0 -1.4801 2.0308 View CSV PDB
5.5 -1.5427 2.0308 View CSV PDB
6.0 -1.5815 2.0308 View CSV PDB
6.5 -1.5813 2.0308 View CSV PDB
7.0 -1.544 2.0308 View CSV PDB
7.5 -1.4836 2.0308 View CSV PDB
8.0 -1.4095 2.0308 View CSV PDB
8.5 -1.3226 2.0308 View CSV PDB
9.0 -1.2218 2.0308 View CSV PDB