Project name: 629e175474b08cb

Status: done

Started: 2025-04-02 08:37:14
Chain sequence(s) A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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]                                                (00:00:01)
[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-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/629e175474b08cb/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)
Show buried residues
Minimal score value
-4.01
Maximal score value
3.4018
Average score
-0.7503
Total score value
-105.0406
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 1.2481
2 D A 0.0047
3 V A 1.7927
4 F A 2.2397
5 M A 0.9024
6 K A -1.0162
7 G A -0.6338
8 L A -0.4043
9 S A -1.5225
10 K A -2.5809
11 A A -1.5799
12 K A -2.1678
13 E A -2.1442
14 G A -0.9341
15 V A 0.6366
16 V A 0.5350
17 A A -0.6884
18 A A -0.8096
19 A A -1.1260
20 E A -2.7066
21 K A -2.9106
22 T A -2.2615
23 K A -3.1969
24 Q A -3.0912
25 G A -1.8354
26 V A -0.2608
27 A A -1.3243
28 E A -2.4829
29 A A -1.6181
30 A A -1.5079
31 G A -2.3231
32 K A -3.1005
33 T A -1.8394
34 K A -2.3084
35 E A -1.7863
36 G A 0.0559
37 V A 1.6715
38 L A 1.6874
39 Y A 1.8432
40 V A 1.9906
41 G A 0.6013
42 S A -0.2814
43 K A -1.2532
44 T A -0.9701
45 K A -2.0050
46 E A -2.2990
47 G A -1.1221
48 V A 1.1062
49 V A 1.4373
50 H A 0.1986
51 G A 1.0667
52 V A 2.4060
53 A A 1.0039
54 T A 0.2353
55 V A 0.7663
56 A A -1.0277
57 E A -2.9178
58 K A -3.0277
59 T A -2.4042
60 K A -3.3070
61 E A -3.6841
62 Q A -2.5155
63 V A -0.3230
64 T A -0.9117
65 N A -0.9589
66 V A 1.5263
67 G A 1.3333
68 G A 0.9930
69 A A 1.8718
70 V A 3.1483
71 V A 3.4018
72 T A 2.1101
73 G A 2.0946
74 V A 3.0168
75 T A 1.4828
76 A A 0.9241
77 V A 1.6296
78 A A 0.4370
79 Q A -1.0041
80 K A -1.6130
81 T A -0.5673
82 V A 0.2886
83 E A -1.6364
84 G A -0.7326
85 A A 0.1472
86 G A -0.0118
87 S A 0.3026
88 I A 1.9308
89 A A 1.2412
90 A A 1.1572
91 A A 1.0383
92 T A 1.1483
93 G A 0.7611
94 F A 1.8856
95 V A 0.6080
96 K A -1.8313
97 K A -2.7255
98 D A -3.2130
99 Q A -2.5647
100 L A -0.8736
101 G A -1.9952
102 K A -3.0640
103 N A -3.4809
104 E A -4.0100
105 E A -3.5416
106 G A -2.3426
107 A A -1.7675
108 P A -1.8165
109 Q A -2.1118
110 E A -1.7986
111 G A -0.6105
112 I A 0.8194
113 L A 0.9009
114 E A -0.9854
115 D A -1.1813
116 M A -0.0075
117 P A -0.2989
118 V A 0.2473
119 D A -2.1804
120 P A -2.2639
121 D A -3.4454
122 N A -3.0805
123 E A -3.1103
124 A A -1.3561
125 Y A -0.0930
126 E A -1.0333
127 M A 0.0492
128 P A -0.9962
129 S A -1.9094
130 E A -2.5436
131 E A -2.8674
132 G A -1.9756
133 Y A -0.6972
134 Q A -1.7345
135 D A -1.9995
136 Y A -0.9296
137 E A -2.5289
138 P A -1.8737
139 E A -2.2307
140 A A -1.1604
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.1821 4.3741 View CSV PDB
4.5 -0.3393 4.2504 View CSV PDB
5.0 -0.5375 4.1233 View CSV PDB
5.5 -0.7339 4.0084 View CSV PDB
6.0 -0.8799 3.9833 View CSV PDB
6.5 -0.937 4.1336 View CSV PDB
7.0 -0.9016 4.3369 View CSV PDB
7.5 -0.8032 4.5664 View CSV PDB
8.0 -0.6726 4.8058 View CSV PDB
8.5 -0.5246 5.0479 View CSV PDB
9.0 -0.3634 5.2889 View CSV PDB