Project name: e8fbde547ea3691

Status: done

Started: 2025-02-22 15:11:11
Chain sequence(s) A: MAEEKHHHHLFHHHKEEKPAEEVIYSETAYSGGGDYASGYTETVVAESASDEYEKYKKEEKHHKHKEHLGEMGAVAAGAFALYEKHEAKKDPDHAHKHKIEEEIAAAVAVGSGGYAFHEHHEKKDAKKEAEEASGKKHHHHLF
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             (00:00:01)
[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                                          (00:03:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e8fbde547ea3691/tmp/folded.pdb                (00:03:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:09)
Show buried residues
Minimal score value
-5.7279
Maximal score value
2.5679
Average score
-1.4717
Total score value
-210.4515
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 0.6878
2 A A -0.6350
3 E A -2.9675
4 E A -3.8780
5 K A -3.9238
6 H A -3.2983
7 H A -2.7351
8 H A -1.7765
9 H A -0.6826
10 L A 1.2311
11 F A 1.4210
12 H A -0.7024
13 H A -1.8940
14 H A -2.7787
15 K A -3.8071
16 E A -4.2207
17 E A -4.0162
18 K A -3.1844
19 P A -2.0079
20 A A -1.6866
21 E A -2.1903
22 E A -1.2282
23 V A 1.7494
24 I A 2.5679
25 Y A 2.0766
26 S A 0.2564
27 E A -1.2823
28 T A -0.7069
29 A A -0.0015
30 Y A 0.8193
31 S A 0.0365
32 G A -0.5394
33 G A -1.2553
34 G A -1.4045
35 D A -1.4770
36 Y A 0.2637
37 A A 0.2185
38 S A 0.1940
39 G A 0.0203
40 Y A 0.4918
41 T A -0.2733
42 E A -0.8298
43 T A 0.3307
44 V A 1.7616
45 V A 1.9453
46 A A 0.4026
47 E A -1.9242
48 S A -1.2997
49 A A -1.5914
50 S A -2.2480
51 D A -3.6532
52 E A -3.1899
53 Y A -1.6140
54 E A -3.7248
55 K A -3.7279
56 Y A -2.5225
57 K A -4.3216
58 K A -4.5741
59 E A -4.4422
60 E A -5.3546
61 K A -5.2207
62 H A -4.5332
63 H A -4.2582
64 K A -4.1339
65 H A -3.2499
66 K A -2.4422
67 E A -1.7004
68 H A -1.0984
69 L A 0.5067
70 G A 0.0000
71 E A 0.2597
72 M A 1.1918
73 G A 1.2634
74 A A 1.6297
75 V A 2.3961
76 A A 1.4082
77 A A 1.9571
78 G A 1.9427
79 A A 1.7041
80 F A 2.0028
81 A A 0.0000
82 L A 1.4910
83 Y A 1.4132
84 E A 0.0000
85 K A -1.6519
86 H A -1.8151
87 E A -2.2343
88 A A -3.4781
89 K A -3.7633
90 K A -3.5672
91 D A -3.2970
92 P A -2.9142
93 D A -3.1669
94 H A -3.2125
95 A A -3.4342
96 H A -2.9538
97 K A -3.4724
98 H A -3.2605
99 K A -3.5099
100 I A -1.6759
101 E A -1.8453
102 E A -1.4819
103 E A -1.6651
104 I A 0.8690
105 A A 0.0000
106 A A 0.9128
107 A A 1.0677
108 V A 2.0326
109 A A 1.8658
110 V A 2.1943
111 G A 1.1541
112 S A 1.2110
113 G A 1.1223
114 G A 0.7011
115 Y A 0.3864
116 A A -0.1025
117 F A 0.6213
118 H A -0.8989
119 E A -2.1270
120 H A -2.0990
121 H A -2.7666
122 E A -4.1370
123 K A -4.3838
124 K A -4.8518
125 D A -5.2160
126 A A -4.3686
127 K A -5.2381
128 K A -5.7279
129 E A -5.0680
130 A A -4.0103
131 E A -4.9652
132 E A -4.6358
133 A A -2.7661
134 S A -2.8892
135 G A -2.8961
136 K A -3.9169
137 K A -4.0038
138 H A -3.2745
139 H A -2.7785
140 H A -1.7938
141 H A -0.5885
142 L A 1.5867
143 F A 2.2941
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 -2.0042 3.9187 View CSV PDB
4.5 -2.1373 3.9266 View CSV PDB
5.0 -2.3019 3.9491 View CSV PDB
5.5 -2.4388 4.0028 View CSV PDB
6.0 -2.497 4.0957 View CSV PDB
6.5 -2.4614 4.2012 View CSV PDB
7.0 -2.3497 4.2781 View CSV PDB
7.5 -2.1915 4.3162 View CSV PDB
8.0 -2.0107 4.3308 View CSV PDB
8.5 -1.8194 4.3358 View CSV PDB
9.0 -1.6213 4.3374 View CSV PDB