Project name: 72f076522c95275

Status: done

Started: 2026-05-11 19:29:19
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGAMAVGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNR
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/72f076522c95275/tmp/folded.pdb                (00:03:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:15)
Show buried residues
Minimal score value
-3.8224
Maximal score value
1.144
Average score
-0.8078
Total score value
-172.0623
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 0.7459
2 G A -0.2535
3 S A -0.6877
4 S A -1.2299
5 H A -2.1326
6 H A -2.4876
7 H A -2.7305
8 H A -2.7169
9 H A -2.5074
10 H A -2.1527
11 S A -1.6800
12 S A -1.6577
13 G A -1.6410
14 E A -2.0681
15 N A -1.0580
16 L A 0.5785
17 Y A 0.6898
18 F A -0.1710
19 Q A -0.8730
20 G A -0.6293
21 A A -0.3637
22 M A 0.5730
23 A A 0.7023
24 V A 0.4298
25 G A 0.0000
26 F A 0.2603
27 L A 0.0000
28 S A 0.0000
29 N A -1.9555
30 T A -1.5348
31 T A -0.8788
32 S A -0.9428
33 S A -1.0110
34 G A -1.7297
35 D A -1.9893
36 T A -1.1949
37 W A 0.0000
38 I A -0.4031
39 D A 0.0000
40 G A -0.3918
41 Y A 0.1350
42 R A -1.4352
43 S A -0.7306
44 M A -0.5308
45 N A -0.7467
46 A A 0.0000
47 T A -0.7029
48 V A 0.0000
49 T A -1.5341
50 K A -2.4133
51 A A -1.7451
52 A A -1.3531
53 K A -2.6976
54 V A -1.7882
55 E A -2.7673
56 N A -2.4953
57 G A 0.0000
58 F A 0.0000
59 K A -1.2883
60 F A 0.0000
61 T A -0.9091
62 G A -1.0973
63 P A -1.6550
64 G A -1.4965
65 S A 0.0000
66 R A -1.5045
67 A A 0.0000
68 T A -0.3389
69 W A 0.0000
70 P A -0.5243
71 V A 0.0000
72 N A -0.7976
73 S A -0.7059
74 R A -1.4873
75 W A 0.1591
76 D A -0.5847
77 I A 0.5375
78 K A -1.4712
79 Q A -1.9451
80 Y A -1.0493
81 G A 0.0000
82 F A 0.2148
83 V A 0.0000
84 D A 0.0000
85 Y A -0.4212
86 N A -1.2134
87 F A 0.0000
88 T A 0.0000
89 I A 0.0000
90 V A 0.0000
91 A A 0.0000
92 M A -0.4616
93 A A 0.0000
94 T A -1.7643
95 I A 0.0000
96 H A -1.7668
97 Q A -1.2197
98 V A -0.2796
99 P A 0.0000
100 S A -1.0257
101 E A -2.2046
102 S A -1.2679
103 T A 0.0000
104 P A 0.0000
105 L A 0.0000
106 L A 0.0000
107 G A 0.0000
108 A A 0.0000
109 S A 0.0000
110 L A 0.0000
111 R A -3.2939
112 G A -2.8605
113 N A -3.1594
114 K A -3.6771
115 R A -3.8224
116 T A -2.5111
117 K A -1.6024
118 L A 0.0000
119 I A 0.0000
120 G A 0.0000
121 L A 0.0000
122 S A 0.0000
123 Y A 0.0000
124 G A 0.0000
125 A A -0.8086
126 G A -0.6440
127 G A 0.0000
128 K A -0.6687
129 W A 0.0000
130 E A 0.0000
131 T A 0.0000
132 V A 0.0000
133 Y A -0.5464
134 D A -1.0836
135 G A -1.4734
136 T A -0.8351
137 K A -0.5397
138 T A 0.2997
139 V A 1.1440
140 Q A -0.1951
141 G A -0.6686
142 G A -0.7470
143 T A -1.1749
144 W A 0.0000
145 E A -2.7362
146 P A -2.1734
147 G A -2.3026
148 R A -2.7676
149 E A -2.7830
150 Y A 0.0000
151 Q A -1.0735
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A -0.3512
156 L A 0.0000
157 Q A -1.6291
158 D A -2.3277
159 G A 0.0000
160 N A -1.1979
161 K A -0.8987
162 G A 0.0000
163 F A 0.0228
164 V A 0.0000
165 Y A -0.6072
166 V A 0.0000
167 D A -1.6282
168 G A -1.2518
169 K A -1.9317
170 L A -0.8540
171 K A -0.9245
172 G A -1.0360
173 N A -1.2936
174 P A -0.5046
175 A A -0.1805
176 M A 0.4487
177 L A 0.0000
178 P A -0.9802
179 T A -1.4935
180 P A 0.0000
181 E A -2.7445
182 E A -2.5116
183 R A 0.0000
184 W A -0.3246
185 T A -1.6867
186 E A -1.7193
187 F A 0.0000
188 S A -1.4484
189 H A 0.0000
190 F A 0.0000
191 Y A -0.1155
192 F A 0.0000
193 G A 0.0000
194 G A 0.0000
195 D A -2.2293
196 E A -2.0916
197 G A -2.2116
198 D A -2.8609
199 S A -2.0745
200 G A 0.0000
201 S A 0.0000
202 D A -0.6288
203 A A 0.0000
204 T A -0.6754
205 L A 0.0000
206 T A -1.2518
207 D A -0.8977
208 V A 0.0000
209 F A 0.7921
210 L A 0.0000
211 Y A 0.0000
212 N A -0.6613
213 R A -1.9312
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 -0.8027 1.8645 View CSV PDB
4.5 -0.8543 1.7401 View CSV PDB
5.0 -0.916 1.7113 View CSV PDB
5.5 -0.973 1.6819 View CSV PDB
6.0 -1.0104 1.6522 View CSV PDB
6.5 -1.0226 1.6226 View CSV PDB
7.0 -1.0159 1.5932 View CSV PDB
7.5 -0.9999 1.5646 View CSV PDB
8.0 -0.9788 1.5383 View CSV PDB
8.5 -0.9529 1.5171 View CSV PDB
9.0 -0.9218 1.6843 View CSV PDB