Project name: 8ff42bd74f60381

Status: done

Started: 2026-04-09 07:52:44
Chain sequence(s) A: EKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQ
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 globular. Max 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                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8ff42bd74f60381/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:36)
Show buried residues
Minimal score value
-4.0311
Maximal score value
1.4983
Average score
-0.9028
Total score value
-158.8959
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 E A -2.5678
2 K A -2.1672
3 T A -0.3208
4 L A 1.4983
5 C A 1.3391
6 D A -0.2904
7 V A 0.4426
8 C A 0.6143
9 L A 1.0379
10 K A -1.2254
11 E A -1.6060
12 C A 0.0834
13 S A -0.5552
14 E A -1.4313
15 F A 0.6971
16 S A 0.0539
17 A A -0.5919
18 A A -0.1356
19 L A 0.0610
20 N A -2.0788
21 E A -2.6441
22 L A -1.0882
23 K A -3.0631
24 E A -4.0311
25 D A -3.4705
26 L A -2.1180
27 E A -3.4754
28 T A -3.0490
29 N A -3.1021
30 A A -2.1458
31 K A -3.1584
32 E A -3.1001
33 L A -1.6121
34 A A -2.1105
35 G A -2.4330
36 M A -2.0464
37 K A -3.4206
38 K A -3.6659
39 N A -3.6408
40 N A -3.5065
41 N A -2.9993
42 A A -1.1830
43 V A 0.0000
44 A A 0.6317
45 F A 0.0000
46 Y A 0.3458
47 A A 0.0000
48 Y A -0.8285
49 L A 0.0000
50 S A -1.3293
51 K A -2.1806
52 S A -1.2497
53 L A -0.7216
54 P A -1.2753
55 L A 0.0000
56 N A -1.8298
57 S A -0.9481
58 V A -0.8212
59 S A -1.4779
60 K A -2.2991
61 H A -1.7381
62 T A -1.0476
63 T A -0.8174
64 L A 0.0000
65 K A -2.5497
66 Y A 0.0000
67 D A -1.8400
68 L A -0.3458
69 V A -0.2774
70 D A -1.1025
71 L A -0.0286
72 N A -0.1917
73 L A 0.3893
74 G A -0.9141
75 N A -1.2938
76 G A 0.0000
77 Y A 0.0000
78 D A -2.1346
79 K A -2.6136
80 Q A -2.5528
81 T A -1.6458
82 G A 0.0000
83 L A -0.9310
84 F A 0.0000
85 T A -1.7430
86 A A 0.0000
87 P A -2.0294
88 S A -2.1491
89 N A -2.5960
90 G A -1.0889
91 L A 0.3009
92 Y A 0.0000
93 V A 0.5479
94 F A 0.0000
95 N A -0.4920
96 V A 0.0000
97 A A 0.1997
98 T A 0.0000
99 G A 0.0000
100 A A 0.0000
101 Q A -1.4142
102 D A -1.8660
103 S A -1.9139
104 S A 0.0000
105 H A -0.9929
106 S A 0.0000
107 C A 0.0000
108 L A 0.0000
109 E A 0.0000
110 L A 0.0000
111 A A 0.0000
112 V A 0.0000
113 N A -1.4259
114 G A -0.4611
115 V A 1.0327
116 V A 0.5547
117 K A -0.8421
118 D A -0.2031
119 L A 1.2183
120 T A 0.0000
121 W A 1.3582
122 A A 0.0000
123 D A -1.3421
124 S A 0.0000
125 M A -1.2535
126 D A -2.1660
127 H A -1.8481
128 V A -0.3443
129 D A -2.2493
130 R A -1.3980
131 A A -0.3747
132 F A 1.0551
133 A A 0.9854
134 T A 0.4856
135 T A 0.1032
136 A A -0.1350
137 T A -0.3776
138 P A -0.0787
139 M A 0.0000
140 S A -0.4437
141 L A 0.0000
142 N A -3.0443
143 E A -3.4130
144 N A -3.0709
145 D A -2.7486
146 K A -2.2959
147 V A 0.0000
148 L A -0.4220
149 A A 0.0000
150 R A -0.8278
151 L A 0.0000
152 G A 0.0000
153 E A -2.4480
154 A A -1.1606
155 H A -1.3974
156 G A -1.3415
157 G A -1.8774
158 N A -2.2154
159 E A -1.7170
160 L A 0.0000
161 E A 0.0000
162 S A 0.0000
163 N A -1.4715
164 K A -1.6033
165 Y A 0.1617
166 L A -0.1943
167 R A -1.1669
168 T A 0.0000
169 S A -0.4420
170 F A 0.0000
171 S A 0.2681
172 G A 0.0000
173 F A 1.2150
174 K A 0.1418
175 V A 0.5046
176 Q A -1.1169
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5259 4.2635 View CSV PDB
4.5 -0.6189 4.1914 View CSV PDB
5.0 -0.7375 4.1188 View CSV PDB
5.5 -0.8579 4.0505 View CSV PDB
6.0 -0.9519 3.9849 View CSV PDB
6.5 -0.9978 3.9164 View CSV PDB
7.0 -0.9937 3.8429 View CSV PDB
7.5 -0.9555 3.7685 View CSV PDB
8.0 -0.8989 3.7001 View CSV PDB
8.5 -0.8303 3.6474 View CSV PDB
9.0 -0.7495 3.6167 View CSV PDB