Project name: 174

Status: done

Started: 2026-02-09 03:56:52
Chain sequence(s) A: SAANETVKSKLECMIDKIEELLKKAIEEVEKGLKNMIEKIGEMLECNEPSEKILKKAEEMACEILEMVKKLAEEILKLAEEMAEEILKEVECAGVNNEEVGDMLKCMIEEIKKMLEEAIKKVEEMLKKMIEEIGKMLECNEPSEEILEKAKEMACEILEMVKELAKKILEKAREMAKKILDEVECQGKKEK
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:12:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c6a5cd0e07bd7f/tmp/folded.pdb                 (00:12:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:51)
Show buried residues
Minimal score value
-4.6939
Maximal score value
0.0
Average score
-2.1963
Total score value
-419.4841
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 S A -1.0234
2 A A -0.7863
3 A A -1.2226
4 N A -1.8989
5 E A -2.4653
6 T A -1.7816
7 V A 0.0000
8 K A -2.6479
9 S A -1.8750
10 K A -2.2784
11 L A 0.0000
12 E A -3.0190
13 C A -1.9063
14 M A 0.0000
15 I A 0.0000
16 D A -3.5742
17 K A -2.8922
18 I A 0.0000
19 E A -3.4471
20 E A -3.7564
21 L A -2.6387
22 L A 0.0000
23 K A -3.6664
24 K A -3.1581
25 A A 0.0000
26 I A 0.0000
27 E A -3.2212
28 E A -2.9438
29 V A 0.0000
30 E A -3.0086
31 K A -3.4615
32 G A -2.8061
33 L A 0.0000
34 K A -3.7376
35 N A -3.1632
36 M A 0.0000
37 I A 0.0000
38 E A -3.5523
39 K A -3.0573
40 I A 0.0000
41 G A -2.7733
42 E A -3.1861
43 M A -2.3637
44 L A -2.2127
45 E A -2.7981
46 C A -1.3965
47 N A -2.0518
48 E A -2.2090
49 P A -1.6720
50 S A -2.6355
51 E A -3.3378
52 K A -3.3935
53 I A 0.0000
54 L A -2.8372
55 K A -3.9937
56 K A -3.3359
57 A A 0.0000
58 E A -4.0842
59 E A -3.5033
60 M A -2.5892
61 A A 0.0000
62 C A -2.0642
63 E A -2.8162
64 I A 0.0000
65 L A -2.1521
66 E A -3.0636
67 M A -2.4038
68 V A -2.4078
69 K A -3.9294
70 K A -3.6631
71 L A 0.0000
72 A A 0.0000
73 E A -3.8932
74 E A -3.2424
75 I A 0.0000
76 L A -2.7320
77 K A -3.2528
78 L A -2.4987
79 A A 0.0000
80 E A -4.2743
81 E A -3.9999
82 M A 0.0000
83 A A 0.0000
84 E A -4.3501
85 E A -4.1395
86 I A 0.0000
87 L A -2.8694
88 K A -3.5249
89 E A -2.7509
90 V A 0.0000
91 E A -2.9417
92 C A -1.1249
93 A A -1.0542
94 G A -1.4538
95 V A -2.0861
96 N A -2.7752
97 N A -3.4215
98 E A -3.8479
99 E A -3.7992
100 V A 0.0000
101 G A -3.1534
102 D A -3.3396
103 M A -2.2528
104 L A 0.0000
105 K A -3.1940
106 C A -1.6178
107 M A 0.0000
108 I A 0.0000
109 E A -2.9958
110 E A -2.5991
111 I A 0.0000
112 K A -3.2324
113 K A -3.6291
114 M A -2.7770
115 L A 0.0000
116 E A -4.1896
117 E A -3.6127
118 A A -2.6731
119 I A -2.8559
120 K A -3.6667
121 K A -2.9507
122 V A 0.0000
123 E A -3.1334
124 E A -3.3075
125 M A -2.6269
126 L A 0.0000
127 K A -3.8483
128 K A -3.2791
129 M A 0.0000
130 I A 0.0000
131 E A -3.5582
132 E A -2.9574
133 I A 0.0000
134 G A 0.0000
135 K A -3.0002
136 M A -2.4141
137 L A -2.2370
138 E A -2.7878
139 C A -1.4807
140 N A -2.2418
141 E A -2.7314
142 P A -2.0486
143 S A -2.9355
144 E A -3.6377
145 E A -3.8885
146 I A 0.0000
147 L A -2.9606
148 E A -4.1070
149 K A -3.2892
150 A A 0.0000
151 K A -3.7467
152 E A -3.3326
153 M A -2.4425
154 A A 0.0000
155 C A -1.9445
156 E A -2.7177
157 I A 0.0000
158 L A -1.9591
159 E A -2.8885
160 M A -2.0901
161 V A -1.9689
162 K A -3.4921
163 E A -3.1469
164 L A -2.4358
165 A A 0.0000
166 K A -3.8368
167 K A -3.4840
168 I A 0.0000
169 L A -3.2344
170 E A -4.0402
171 K A -3.4692
172 A A 0.0000
173 R A -4.6939
174 E A -4.2511
175 M A 0.0000
176 A A 0.0000
177 K A -4.2674
178 K A -3.5122
179 I A 0.0000
180 L A 0.0000
181 D A -3.1925
182 E A -2.3044
183 V A 0.0000
184 E A -2.4849
185 C A -2.0253
186 Q A -2.6586
187 G A -3.0946
188 K A -3.8801
189 K A -4.0328
190 E A -4.0610
191 K A -3.6890
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 -2.0086 0.9543 View CSV PDB
4.5 -2.1992 0.7978 View CSV PDB
5.0 -2.4681 0.5319 View CSV PDB
5.5 -2.7577 0.1806 View CSV PDB
6.0 -2.9949 0.0 View CSV PDB
6.5 -3.1178 0.0 View CSV PDB
7.0 -3.1047 0.0 View CSV PDB
7.5 -2.9851 0.0 View CSV PDB
8.0 -2.8081 0.0 View CSV PDB
8.5 -2.6071 0.0 View CSV PDB
9.0 -2.3963 0.0 View CSV PDB