Project name: a802f7d4440ee77

Status: done

Started: 2025-02-22 15:45:02
Chain sequence(s) A: MEGEKNSSGDLMSSSKLVAEAAKTAYEKKSVEGIDKEKVAAASADILDSAAKYGKLEDKPVGQYLEKAEGYLKQYSSGGTEKEKTDAPAAADAPKPDAPKEAAPAPAPAAEEEKSSDGFGLDDVMKGAASLSGKKSGEEEKESGGGGGFMKMAQGFMK
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 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                                          (00:02:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a802f7d4440ee77/tmp/folded.pdb                (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)
Show buried residues
Minimal score value
-4.3668
Maximal score value
1.7557
Average score
-1.3905
Total score value
-219.7022
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 -0.1485
2 E A -2.3204
3 G A -2.4052
4 E A -3.3744
5 K A -3.4899
6 N A -2.2804
7 S A -1.6830
8 S A -0.8150
9 G A -0.8053
10 D A -1.7848
11 L A -0.6539
12 M A 0.0429
13 S A -0.6889
14 S A -0.7797
15 S A -0.6329
16 K A -1.6872
17 L A -1.0817
18 V A -1.0452
19 A A -1.4733
20 E A -2.1570
21 A A -1.5255
22 A A -1.2212
23 K A -2.6086
24 T A -2.1240
25 A A -1.5216
26 Y A -1.2322
27 E A -2.8259
28 K A -3.2663
29 K A -2.6856
30 S A -1.2838
31 V A -0.3058
32 E A -1.9917
33 G A -1.4739
34 I A -1.6136
35 D A -2.8618
36 K A -3.3985
37 E A -3.6476
38 K A -3.1024
39 V A -2.0736
40 A A -1.5416
41 A A -0.9886
42 A A 0.0000
43 S A 0.1494
44 A A 0.2349
45 D A -0.2707
46 I A 0.8992
47 L A 1.1872
48 D A -0.4268
49 S A 0.0000
50 A A 0.2209
51 A A -0.7820
52 K A -1.8682
53 Y A 0.1824
54 G A -1.0302
55 K A -2.7648
56 L A -1.7845
57 E A -3.5218
58 D A -4.0237
59 K A -3.3537
60 P A -1.4916
61 V A -0.7969
62 G A -1.9454
63 Q A -2.1956
64 Y A -0.1942
65 L A -0.9059
66 E A -2.5814
67 K A -2.4222
68 A A -1.3868
69 E A -2.3042
70 G A -1.6266
71 Y A 0.0890
72 L A 0.1548
73 K A -1.6581
74 Q A -1.0672
75 Y A 0.4451
76 S A -0.2869
77 S A -0.8610
78 G A -1.0502
79 G A -1.1822
80 T A -1.6977
81 E A -3.3838
82 K A -4.0796
83 E A -4.0154
84 K A -3.6178
85 T A -2.3564
86 D A -2.2427
87 A A -1.1701
88 P A -0.6649
89 A A -0.4937
90 A A -0.2962
91 A A -0.8215
92 D A -1.9980
93 A A -1.4805
94 P A -1.5769
95 K A -2.5848
96 P A -2.0375
97 D A -2.3394
98 A A -1.7789
99 P A -1.8551
100 K A -2.6746
101 E A -2.6348
102 A A -1.2526
103 A A -0.4658
104 P A -0.2360
105 A A -0.2097
106 P A -0.2955
107 A A -0.1539
108 P A -0.4361
109 A A -0.6705
110 A A -1.2660
111 E A -3.2348
112 E A -3.9592
113 E A -4.0726
114 K A -3.6048
115 S A -2.4710
116 S A -1.7769
117 D A -1.9875
118 G A -0.5352
119 F A 1.0631
120 G A 0.3448
121 L A 0.8318
122 D A -1.3326
123 D A -1.2683
124 V A 0.3428
125 M A -0.2357
126 K A -1.6883
127 G A -0.6182
128 A A -0.0745
129 A A -0.3497
130 S A -0.1915
131 L A 0.3501
132 S A -0.7440
133 G A -1.3657
134 K A -2.5651
135 K A -2.9079
136 S A -2.1384
137 G A -2.4537
138 E A -3.5829
139 E A -4.0693
140 E A -4.3668
141 K A -3.9945
142 E A -3.2688
143 S A -1.7957
144 G A -1.4585
145 G A -1.0744
146 G A -0.4946
147 G A -0.1747
148 G A 0.2533
149 F A 1.7557
150 M A 0.9303
151 K A -0.7220
152 M A 0.8651
153 A A 0.7311
154 Q A -0.5208
155 G A 0.0192
156 F A 1.6571
157 M A 0.7550
158 K A -0.9391
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 -0.887 4.5966 View CSV PDB
4.5 -1.0274 4.3832 View CSV PDB
5.0 -1.2072 4.1444 View CSV PDB
5.5 -1.3863 4.0812 View CSV PDB
6.0 -1.5159 4.1181 View CSV PDB
6.5 -1.5589 4.1948 View CSV PDB
7.0 -1.5116 4.3124 View CSV PDB
7.5 -1.4 4.4551 View CSV PDB
8.0 -1.2538 4.6081 View CSV PDB
8.5 -1.0881 4.7646 View CSV PDB
9.0 -0.906 4.9215 View CSV PDB