Project name: 3d08a7ca7e7dc99

Status: done

Started: 2026-05-13 16:45:34
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]                                                (00:00:07)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:07)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:07)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:07)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3d08a7ca7e7dc99/tmp/folded.pdb                (00:03:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:15)
Show buried residues
Minimal score value
-3.4986
Maximal score value
1.1512
Average score
-0.8136
Total score value
-173.2965
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 0.7452
2 G A -0.2540
3 S A -0.6919
4 S A -1.2314
5 H A -2.1317
6 H A -2.5021
7 H A -2.7265
8 H A -2.7421
9 H A -2.5154
10 H A -2.1651
11 S A -1.7113
12 S A -1.6151
13 G A -1.5582
14 E A -1.9286
15 N A -0.6262
16 L A 0.8723
17 Y A 0.6632
18 F A -0.2749
19 Q A -1.0803
20 G A -0.7470
21 A A -0.4793
22 M A 0.4960
23 A A 0.7045
24 V A 0.4735
25 G A 0.0000
26 F A 0.3314
27 L A 0.0000
28 S A -1.1757
29 N A -2.1507
30 T A -1.0599
31 T A -0.9989
32 S A -0.7553
33 S A -0.9678
34 G A -1.6563
35 D A -2.1625
36 T A -1.0263
37 W A 0.0000
38 I A -0.4638
39 D A 0.0000
40 G A -0.3878
41 Y A 0.0960
42 R A -1.4072
43 S A -0.9385
44 M A -0.7929
45 N A -0.5341
46 A A 0.0000
47 T A -0.6933
48 V A 0.0000
49 T A -1.4689
50 K A -2.2502
51 A A -1.4861
52 A A -0.9930
53 K A -1.7458
54 V A -1.3455
55 E A -2.5305
56 N A -2.1837
57 G A 0.0000
58 F A 0.0000
59 K A -1.0411
60 F A 0.0000
61 T A -0.8665
62 G A -1.3282
63 P A -2.0280
64 G A -1.8031
65 S A 0.0000
66 R A -1.2506
67 A A 0.0000
68 T A -0.2079
69 W A 0.0000
70 P A -0.5018
71 V A 0.0000
72 N A -0.8791
73 S A -1.0687
74 R A -2.0534
75 W A 0.0000
76 D A -2.1228
77 I A -0.2301
78 K A -1.7261
79 Q A -1.7262
80 Y A -0.7277
81 G A -0.2591
82 F A 0.0376
83 V A 0.0000
84 D A 0.0000
85 Y A -0.1377
86 N A -1.0959
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 -0.5056
93 A A 0.0000
94 T A -1.7902
95 I A 0.0000
96 H A -1.5538
97 Q A -0.9111
98 V A -0.0940
99 P A 0.0000
100 S A -1.1685
101 E A -2.2399
102 S A -1.2155
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 -2.5962
112 G A -2.4810
113 N A -2.9503
114 K A -3.4986
115 R A -3.4898
116 T A -2.4501
117 K A -1.7404
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 -0.6115
126 G A -0.7878
127 G A 0.0000
128 K A -0.5858
129 W A 0.0000
130 E A 0.0000
131 T A 0.0000
132 V A 0.0000
133 Y A -0.7584
134 D A -1.4432
135 G A -1.7580
136 T A -1.0301
137 K A -0.6932
138 T A 0.2809
139 V A 1.1512
140 Q A -0.1728
141 G A -0.6440
142 G A -0.7687
143 T A -1.1381
144 W A 0.0000
145 E A -2.7555
146 P A -1.9953
147 G A -2.3409
148 R A -3.0492
149 E A -2.9588
150 Y A 0.0000
151 Q A -1.0306
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A -0.2672
156 L A 0.0000
157 Q A -1.4871
158 D A -2.1587
159 G A 0.0000
160 N A -1.0671
161 K A -0.8443
162 G A 0.0000
163 F A 0.0044
164 V A 0.0000
165 Y A -0.4928
166 V A 0.0000
167 D A -1.5100
168 G A -0.8584
169 K A -1.7565
170 L A -0.7455
171 K A -0.8872
172 G A -1.0730
173 N A -1.3009
174 P A -0.5348
175 A A -0.2188
176 M A 0.4191
177 L A 0.0000
178 P A -1.0001
179 T A -1.3819
180 P A -1.6187
181 E A -2.5808
182 E A -2.4146
183 R A 0.0000
184 W A -0.3323
185 T A -1.2441
186 E A -1.7343
187 F A 0.0000
188 S A -1.2610
189 H A 0.0000
190 F A 0.0000
191 Y A 0.0000
192 F A 0.0000
193 G A 0.0000
194 G A -1.7054
195 D A -2.9220
196 E A -3.1438
197 G A -2.3000
198 D A -1.6743
199 S A -1.3230
200 G A -0.8946
201 S A 0.0000
202 D A 0.0000
203 A A 0.0000
204 T A -0.8033
205 L A 0.0000
206 T A -1.0498
207 D A -0.8212
208 V A 0.0000
209 F A 0.5892
210 L A 0.0000
211 Y A 0.0522
212 N A -0.5022
213 R A -1.8868
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 -0.7831 2.6674 View CSV PDB
4.5 -0.8432 2.4539 View CSV PDB
5.0 -0.9151 2.1632 View CSV PDB
5.5 -0.9834 1.841 View CSV PDB
6.0 -1.0323 1.5387 View CSV PDB
6.5 -1.054 1.3568 View CSV PDB
7.0 -1.0543 1.3288 View CSV PDB
7.5 -1.0447 1.3022 View CSV PDB
8.0 -1.031 1.2793 View CSV PDB
8.5 -1.0126 1.2672 View CSV PDB
9.0 -0.9879 1.3632 View CSV PDB