Project name: 8ae8bb8e0f6ae2d

Status: done

Started: 2026-04-09 17:30:15
Chain sequence(s) A: MPVLTPLKWYQNMIRHPYTSYGYEPMGGWLHHQIIPVVSQQTPQSHALQPHHHIPMVPAQQPGIPQQPMMPLPGQHSMTPTQHHQPNLPLPAQQPFQPQPVQPQPHQPLQPQSPMHPIQPLLPQPPLPPMFSMQSLLPDLPLEAWPATDKTKREEVD
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                                         (00:00:01)
[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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8ae8bb8e0f6ae2d/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)
Show buried residues
Minimal score value
-4.2052
Maximal score value
3.1325
Average score
-0.1213
Total score value
-19.0467
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 1.5945
2 P A 1.5252
3 V A 2.5981
4 L A 2.6362
5 T A 1.5800
6 P A 1.2805
7 L A 1.7546
8 K A 1.0225
9 W A 1.8823
10 Y A 1.9596
11 Q A 0.4534
12 N A -0.0431
13 M A 0.8778
14 I A 1.1123
15 R A -1.2000
16 H A -1.0204
17 P A -0.0606
18 Y A 1.0479
19 T A 0.5266
20 S A 0.6925
21 Y A 1.2853
22 G A 0.1521
23 Y A 0.5793
24 E A -1.0531
25 P A -0.3515
26 M A 0.4195
27 G A -0.0176
28 G A 0.2983
29 W A 1.3378
30 L A 0.9699
31 H A -0.5753
32 H A -0.5981
33 Q A -0.2039
34 I A 2.1381
35 I A 3.1325
36 P A 2.4476
37 V A 3.1289
38 V A 2.2880
39 S A 0.2099
40 Q A -1.2981
41 Q A -1.7422
42 T A -1.3994
43 P A -1.3385
44 Q A -1.6775
45 S A -1.4239
46 H A -1.1256
47 A A -0.1347
48 L A 0.5968
49 Q A -1.0665
50 P A -1.2961
51 H A -1.7753
52 H A -1.6446
53 H A -0.7462
54 I A 1.5593
55 P A 1.3392
56 M A 2.1817
57 V A 2.2091
58 P A 0.4167
59 A A -0.3656
60 Q A -1.6795
61 Q A -1.8153
62 P A -0.8322
63 G A -0.3808
64 I A 0.9891
65 P A -0.3820
66 Q A -1.3530
67 Q A -1.3063
68 P A -0.4066
69 M A 1.0936
70 M A 1.5981
71 P A 1.0054
72 L A 1.3753
73 P A -0.0870
74 G A -1.0990
75 Q A -1.6123
76 H A -1.5426
77 S A -0.6052
78 M A 0.3710
79 T A -0.0397
80 P A -0.5399
81 T A -1.0269
82 Q A -2.2052
83 H A -2.4499
84 H A -2.5788
85 Q A -2.3606
86 P A -1.5206
87 N A -0.9428
88 L A 1.0069
89 P A 0.8969
90 L A 1.3885
91 P A 0.1479
92 A A -0.6700
93 Q A -1.3601
94 Q A -1.5725
95 P A -0.5800
96 F A 0.4990
97 Q A -0.9818
98 P A -0.7302
99 Q A -1.1789
100 P A -0.5802
101 V A 0.4656
102 Q A -1.0486
103 P A -1.1895
104 Q A -1.9584
105 P A -1.9026
106 H A -1.9123
107 Q A -1.7858
108 P A -0.7388
109 L A 0.1562
110 Q A -1.1468
111 P A -1.1450
112 Q A -1.4380
113 S A -0.9971
114 P A -0.4955
115 M A 0.4325
116 H A -0.3265
117 P A 0.1073
118 I A 1.3336
119 Q A 0.0828
120 P A 0.7922
121 L A 1.8919
122 L A 1.5742
123 P A 0.1809
124 Q A -0.6472
125 P A -0.4433
126 P A -0.0729
127 L A 1.1553
128 P A 0.8232
129 P A 1.0375
130 M A 2.1417
131 F A 2.3530
132 S A 1.2678
133 M A 1.6533
134 Q A 0.1824
135 S A 0.6796
136 L A 1.8087
137 L A 1.7852
138 P A 0.3224
139 D A -0.4176
140 L A 0.8796
141 P A 0.1907
142 L A 0.8940
143 E A -0.5849
144 A A 0.1118
145 W A 0.8496
146 P A -0.1639
147 A A -0.5203
148 T A -1.3064
149 D A -3.0062
150 K A -3.3756
151 T A -3.0300
152 K A -4.2052
153 R A -4.0858
154 E A -3.9457
155 E A -3.0415
156 V A -0.6735
157 D A -1.6228
Download PDB file
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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 1.2682 5.2908 View CSV PDB
4.5 1.2368 5.2908 View CSV PDB
5.0 1.2028 5.2908 View CSV PDB
5.5 1.1815 5.2908 View CSV PDB
6.0 1.1862 5.2908 View CSV PDB
6.5 1.2129 5.2908 View CSV PDB
7.0 1.2426 5.2908 View CSV PDB
7.5 1.2639 5.2951 View CSV PDB
8.0 1.2789 5.2985 View CSV PDB
8.5 1.2926 5.2997 View CSV PDB
9.0 1.3077 5.3 View CSV PDB