Project name: 79700783192f478

Status: done

Started: 2026-04-15 16:12:10
Chain sequence(s) A: SIPENSGLTEEMPAQMNLEGVVNGRAFSMEGIGGGNILTGNQKLDIRVIEGDPLPFSFDILSVAFYYYNRTYTSYPAEIPDYFVQSFPEGFTFERTLSFEDGAIVKVESDISIEDGKFVGKIKYNGEGFPEDGPVMKKEVTKLEPSSESSMYVSSDGTLVGEVVLSYKTQSTHYTCHMKTIYRSKKPVENLPKFHYVHHRLEKKIVKEGYYYEEQHETAIAKP
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                                          (00:04:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/79700783192f478/tmp/folded.pdb                (00:04:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:24)
Show buried residues
Minimal score value
-3.5381
Maximal score value
1.3164
Average score
-0.9048
Total score value
-196.3422
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
2 S A -0.2570
3 I A -0.4442
4 P A -1.2833
5 E A -2.4878
6 N A -2.2692
7 S A 0.0000
8 G A -1.8671
9 L A 0.0000
10 T A -1.4354
11 E A -1.7682
12 E A -2.5339
13 M A 0.0000
14 P A -1.2769
15 A A 0.0000
16 Q A -0.7005
17 M A 0.0000
18 N A -1.4394
19 L A 0.0000
20 E A -2.4484
21 G A 0.0000
22 V A -1.4220
23 V A 0.0000
24 N A -1.9782
25 G A -1.6887
26 R A -2.2600
27 A A -1.7047
28 F A 0.0000
29 S A -1.4400
30 M A 0.0000
31 E A -0.9943
32 G A 0.0000
33 I A -0.2538
34 G A -0.8067
35 G A -1.2897
36 G A -1.4170
37 N A -1.4232
38 I A 0.0000
39 L A -0.1798
40 T A -0.2755
41 G A 0.0000
42 N A -1.0469
43 Q A 0.0000
44 K A -2.1000
45 L A 0.0000
46 D A -2.1438
47 I A 0.0000
48 R A -1.1274
49 V A 0.0000
50 I A -0.1564
51 E A -1.9895
52 G A -1.7449
53 D A -1.8723
54 P A -1.4437
55 L A 0.0000
56 P A -1.5165
57 F A 0.0000
58 S A 0.0000
59 F A 0.0000
60 D A 0.0000
61 I A 0.0000
62 L A 0.0000
63 S A 0.0000
64 V A 0.2410
65 A A 0.0000
66 F A 0.0000
70 N A -0.1772
71 R A 0.0000
72 T A 0.0000
73 Y A 0.0000
74 T A 0.0000
75 S A -0.0108
76 Y A -0.3264
77 P A -0.7582
78 A A -0.9069
79 E A -2.1856
80 I A 0.0000
81 P A -1.2738
82 D A -0.5762
83 Y A 0.0000
84 F A 0.0000
85 V A 0.0000
86 Q A -0.8195
87 S A 0.0000
88 F A 0.0000
89 P A -1.6015
90 E A -1.6483
91 G A 0.0000
92 F A 0.0000
93 T A -1.9204
94 F A 0.0000
95 E A -2.8677
96 R A 0.0000
97 T A -1.4120
98 L A 0.0000
99 S A -0.7920
100 F A 0.0000
101 E A -2.4677
102 D A -2.1196
103 G A -1.7297
104 A A 0.0000
105 I A -0.9561
106 V A 0.0000
107 K A -2.6173
108 V A 0.0000
109 E A -3.5085
110 S A 0.0000
111 D A -2.3471
112 I A 0.0000
113 S A -1.2408
114 I A -1.6172
115 E A -2.9825
116 D A -2.9776
117 G A -2.2575
118 K A -2.1842
119 F A 0.0000
120 V A -1.2017
121 G A 0.0000
122 K A -2.8383
123 I A 0.0000
124 K A -3.1037
125 Y A 0.0000
126 N A -2.1748
127 G A 0.0000
128 E A -2.4902
129 G A -1.7650
130 F A 0.0000
131 P A -2.4223
132 E A -3.1267
133 D A -3.2898
134 G A -2.4883
135 P A -2.5271
136 V A 0.0000
137 M A -2.4975
138 K A -3.5381
139 K A -3.1744
140 E A -2.8648
141 V A 0.0000
142 T A -1.3857
143 K A -1.9605
144 L A 0.0000
145 E A -1.5107
146 P A -1.4680
147 S A -0.3465
148 S A -0.2711
149 E A 0.0000
150 S A 0.3120
151 M A 0.0000
152 Y A 1.0082
153 V A 0.2958
154 S A -0.6828
155 D A -2.0485
156 G A -1.6755
157 T A -0.9353
158 L A 0.0000
159 V A 0.0000
160 G A 0.0000
161 E A -0.4782
162 V A 0.0000
163 V A 1.3065
164 L A 0.0000
165 S A -0.3358
166 Y A 0.0000
167 K A -1.8604
168 T A 0.0000
169 Q A -1.8836
170 S A -1.0870
171 T A -1.0765
172 H A -1.4021
173 Y A 0.0000
174 T A -0.7096
175 C A 0.0000
176 H A -0.3440
177 M A 0.0000
178 K A -1.2024
179 T A 0.0000
180 I A -0.7092
181 Y A 0.0000
182 R A -2.0668
183 S A -1.4597
184 K A -1.8723
185 K A -1.6352
186 P A -1.3635
187 V A -1.5463
188 E A -2.3701
189 N A -2.1343
190 L A -0.6612
191 P A 0.0000
192 K A -0.7542
193 F A 1.3164
194 H A 0.0000
195 Y A 0.1804
196 V A 0.0000
197 H A -0.8093
198 H A -1.2785
199 R A -2.4842
200 L A -2.1609
201 E A -3.1970
202 K A -2.1122
203 K A -1.8042
204 I A 0.4549
205 V A 0.5078
206 K A -0.8009
207 E A -1.6697
208 G A 0.0000
209 Y A -0.5408
210 Y A -0.2016
211 Y A 0.0000
212 E A -1.7732
213 Q A 0.0000
214 H A -2.2891
215 E A 0.0000
216 T A -1.2208
217 A A 0.0000
218 I A -0.1353
219 A A 0.0000
220 K A -1.1643
221 P A -0.8149
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 -0.6516 2.8802 View CSV PDB
4.5 -0.7308 2.8856 View CSV PDB
5.0 -0.8346 2.9016 View CSV PDB
5.5 -0.941 2.9433 View CSV PDB
6.0 -1.0266 3.0355 View CSV PDB
6.5 -1.0726 3.1998 View CSV PDB
7.0 -1.0748 3.4297 View CSV PDB
7.5 -1.0463 3.6965 View CSV PDB
8.0 -1.0026 3.9779 View CSV PDB
8.5 -0.9515 4.2635 View CSV PDB
9.0 -0.8953 4.5477 View CSV PDB