Project name: 80d2584d4f899c2

Status: done

Started: 2026-05-13 22:35:10
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]                                                (00:00:01)
[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                                          (00:04:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/80d2584d4f899c2/tmp/folded.pdb                (00:04:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:55)
Show buried residues
Minimal score value
-3.4554
Maximal score value
0.9085
Average score
-0.8402
Total score value
-178.9732
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 0.7443
2 G A -0.2575
3 S A -0.7027
4 S A -1.2444
5 H A -2.1506
6 H A -2.5133
7 H A -2.7518
8 H A -2.7543
9 H A -2.5305
10 H A -2.1830
11 S A -1.7500
12 S A -1.5800
13 G A -1.6088
14 E A -1.8417
15 N A -0.6248
16 L A 0.7907
17 Y A 0.4525
18 F A -0.2364
19 Q A -1.0253
20 G A -0.7703
21 A A -0.4912
22 M A 0.5020
23 A A 0.7148
24 V A 0.6232
25 G A 0.0000
26 F A 0.2685
27 L A 0.0000
28 S A -1.1844
29 N A -2.1646
30 T A -1.0272
31 T A -1.0175
32 S A -0.7511
33 S A -0.9203
34 G A -1.5792
35 D A -2.0125
36 T A -1.0124
37 W A 0.0000
38 I A -0.6128
39 D A 0.0000
40 G A -0.5390
41 Y A -0.0442
42 R A -1.5172
43 S A -0.8930
44 M A -0.5712
45 N A -0.7519
46 A A 0.0000
47 T A -0.7147
48 V A 0.0000
49 T A -1.4464
50 K A -2.2431
51 A A -1.4932
52 A A -0.9995
53 K A -1.7486
54 V A -1.3864
55 E A -2.5440
56 N A -2.1688
57 G A 0.0000
58 F A 0.0000
59 K A -1.1397
60 F A 0.0000
61 T A -0.8867
62 G A -1.4126
63 P A -2.0773
64 G A -1.8259
65 S A 0.0000
66 R A -1.3207
67 A A 0.0000
68 T A -0.2987
69 W A 0.0000
70 P A -0.4869
71 V A 0.0000
72 N A 0.0000
73 S A -0.9487
74 R A -1.5259
75 W A -0.1350
76 D A -1.0268
77 I A -0.9614
78 K A -2.0746
79 Q A -1.7558
80 Y A 0.0000
81 G A -0.7908
82 F A -0.1411
83 V A 0.0000
84 D A 0.0000
85 Y A -0.1188
86 N A -1.1220
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 -0.2338
93 A A 0.0000
94 T A -1.5932
95 I A 0.0000
96 H A -1.6706
97 Q A -1.2705
98 V A -0.3040
99 P A 0.0000
100 S A -1.2129
101 E A -2.2377
102 S A -1.3259
103 T A 0.0000
104 P A -1.0242
105 L A 0.0000
106 L A 0.0000
107 G A 0.0000
108 A A 0.0000
109 S A -1.3728
110 L A 0.0000
111 R A -1.8190
112 G A -2.0444
113 N A -3.1087
114 K A -3.4554
115 R A -3.4141
116 T A -2.3751
117 K A -1.8196
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 -0.6819
126 G A -0.8532
127 G A 0.0000
128 K A -0.6397
129 W A 0.0000
130 E A 0.0000
131 T A 0.0000
132 V A 0.0000
133 Y A -0.8287
134 D A -1.5356
135 G A -1.6560
136 T A -1.2782
137 K A -1.5424
138 T A -0.1807
139 V A 0.9085
140 Q A -0.3033
141 G A -0.6561
142 G A -0.7926
143 T A -1.1622
144 W A 0.0000
145 E A -2.7599
146 P A -2.0728
147 G A -2.3093
148 R A -2.9419
149 E A -2.3574
150 Y A -1.3693
151 Q A -0.8982
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A 0.0000
156 L A 0.0000
157 Q A -1.5869
158 D A -2.2036
159 G A 0.0000
160 N A -1.1540
161 K A -0.9904
162 G A 0.0000
163 F A -0.0720
164 V A 0.0000
165 Y A -0.6289
166 V A 0.0000
167 D A -1.8091
168 G A -1.1323
169 K A -1.9068
170 L A -0.8309
171 K A -0.9746
172 G A -1.0467
173 N A -1.3162
174 P A -0.5866
175 A A -0.2573
176 M A 0.3700
177 L A 0.0000
178 P A -1.0394
179 T A -1.3987
180 P A -1.5437
181 E A -2.5494
182 E A -2.4206
183 R A 0.0000
184 W A -0.1693
185 T A -0.9166
186 E A -1.3315
187 F A 0.0000
188 S A -1.0483
189 H A -0.4309
190 F A 0.0000
191 Y A 0.0000
192 F A 0.0000
193 G A 0.0000
194 G A -1.7382
195 D A -2.9464
196 E A -3.1477
197 G A -2.2945
198 D A -1.7311
199 S A -1.3895
200 G A -1.0857
201 S A 0.0000
202 D A -0.8317
203 A A 0.0000
204 T A -0.7601
205 L A 0.0000
206 T A -0.9358
207 D A -0.7454
208 V A 0.0000
209 F A 0.6269
210 L A 0.0000
211 Y A 0.0413
212 N A -0.5977
213 R A -1.9569
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 -0.7962 2.8995 View CSV PDB
4.5 -0.852 2.712 View CSV PDB
5.0 -0.9192 2.45 View CSV PDB
5.5 -0.9824 2.1544 View CSV PDB
6.0 -1.0257 1.8719 View CSV PDB
6.5 -1.0415 1.6484 View CSV PDB
7.0 -1.0358 1.5108 View CSV PDB
7.5 -1.0202 1.4462 View CSV PDB
8.0 -1.0002 1.4217 View CSV PDB
8.5 -0.9761 1.4134 View CSV PDB
9.0 -0.946 1.4107 View CSV PDB