Project name: d02525bc0bd1462

Status: done

Started: 2025-07-21 14:04:51
Chain sequence(s) A: MFSFHERMKKKHVTIRVYKHERILVFLFVLFISTTDFSTEIIMIQTINWIVWKLFIIYISLDLFSLKLVNSEENSNSIITDEDYDHYNSSLDSSNNVKHSQEAFHRNSDPDGFPEYEFLNETSIEIKEELGQELHQLQLILDELSRRIRATPNSANKYMKNEFLMSSCIVITNLLFIFMYKS
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                                          (00:03:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d02525bc0bd1462/tmp/folded.pdb                (00:03:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:04)
Show buried residues
Minimal score value
-3.6651
Maximal score value
6.3488
Average score
0.1368
Total score value
24.8898
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 2.1419
2 F A 2.1980
3 S A 0.9584
4 F A 1.1699
5 H A -0.8902
6 E A -2.3664
7 R A -3.2169
8 M A -2.5369
9 K A -3.5097
10 K A -3.4702
11 K A -2.6092
12 H A -1.5385
13 V A 0.4684
14 T A 0.2687
15 I A 1.0520
16 R A -0.7591
17 V A 0.2693
18 Y A 0.3020
19 K A -2.0282
20 H A -1.4702
21 E A -1.4362
22 R A -0.6095
23 I A 1.7960
24 L A 3.2420
25 V A 4.4536
26 F A 5.2354
27 L A 5.7981
28 F A 6.3488
29 V A 5.9523
30 L A 5.0775
31 F A 4.6670
32 I A 3.1350
33 S A 1.9191
34 T A 1.5294
35 T A 0.4994
36 D A -0.7830
37 F A 1.1039
38 S A 0.6892
39 T A 0.3334
40 E A 0.0630
41 I A 1.6417
42 I A 2.4583
43 M A 2.0546
44 I A 1.5450
45 Q A 0.7492
46 T A 1.6981
47 I A 2.3425
48 N A 1.1723
49 W A 2.2392
50 I A 2.7993
51 V A 3.4760
52 W A 3.3389
53 K A 2.0928
54 L A 3.2849
55 F A 4.3966
56 I A 3.2668
57 I A 3.0971
58 Y A 3.4734
59 I A 2.8502
60 S A 2.6378
61 L A 2.7665
62 D A 0.9714
63 L A 2.1836
64 F A 2.7016
65 S A 1.6667
66 L A 1.8002
67 K A -0.1209
68 L A 0.4680
69 V A 0.6029
70 N A -1.7929
71 S A -2.2626
72 E A -3.3822
73 E A -3.6651
74 N A -2.7089
75 S A -1.8294
76 N A -2.1037
77 S A -0.8137
78 I A 0.9464
79 I A 0.8121
80 T A -0.7378
81 D A -2.7273
82 E A -3.2975
83 D A -2.7500
84 Y A -1.5626
85 D A -3.2588
86 H A -2.4030
87 Y A -0.6414
88 N A -1.6823
89 S A -1.4355
90 S A -1.0375
91 L A -0.7740
92 D A -2.1794
93 S A -1.6841
94 S A -1.5218
95 N A -2.6597
96 N A -2.4448
97 V A -1.0805
98 K A -2.7846
99 H A -2.4119
100 S A -1.3134
101 Q A -1.6884
102 E A -2.3050
103 A A -1.4063
104 F A -0.2071
105 H A -2.1177
106 R A -2.9805
107 N A -2.6226
108 S A -2.4761
109 D A -3.3167
110 P A -2.1046
111 D A -2.3556
112 G A -1.1578
113 F A 0.8735
114 P A 0.3114
115 E A 0.5103
116 Y A 0.9884
117 E A -0.6652
118 F A 1.3224
119 L A 1.3296
120 N A -0.6428
121 E A -1.2816
122 T A -0.5437
123 S A -0.3937
124 I A -0.3308
125 E A -2.3565
126 I A -0.9168
127 K A -2.5155
128 E A -3.2383
129 E A -3.1046
130 L A -1.2664
131 G A -2.0836
132 Q A -2.9252
133 E A -2.4228
134 L A -0.1785
135 H A -1.0177
136 Q A -0.4623
137 L A 0.6891
138 Q A 0.0930
139 L A 1.2494
140 I A 1.6232
141 L A 1.0635
142 D A -0.7349
143 E A -0.7851
144 L A -0.0191
145 S A -0.9269
146 R A -2.7850
147 R A -2.2962
148 I A -0.4187
149 R A -2.2485
150 A A -1.6603
151 T A -1.3626
152 P A -1.6695
153 N A -2.3408
154 S A -1.4033
155 A A -1.1723
156 N A -2.3992
157 K A -2.7661
158 Y A -0.5909
159 M A -0.2951
160 K A -1.5963
161 N A -1.5119
162 E A -0.8025
163 F A 1.3864
164 L A 1.5643
165 M A 1.7110
166 S A 1.9571
167 S A 2.4568
168 C A 3.0339
169 I A 3.6258
170 V A 3.8598
171 I A 3.7751
172 T A 2.9773
173 N A 2.5625
174 L A 3.9120
175 L A 4.3216
176 F A 4.0391
177 I A 3.8743
178 F A 3.9168
179 M A 3.2810
180 Y A 2.7112
181 K A 0.4199
182 S A 0.4054
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 0.9251 10.0558 View CSV PDB
4.5 0.7988 10.0558 View CSV PDB
5.0 0.6391 10.0558 View CSV PDB
5.5 0.4808 10.0558 View CSV PDB
6.0 0.351 10.0558 View CSV PDB
6.5 0.2658 10.0558 View CSV PDB
7.0 0.2306 10.0558 View CSV PDB
7.5 0.2355 10.0558 View CSV PDB
8.0 0.2637 10.0558 View CSV PDB
8.5 0.3066 10.0558 View CSV PDB
9.0 0.3647 10.0558 View CSV PDB