Project name: 1523eaf152d8b46

Status: done

Started: 2026-06-11 03:24:07
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1523eaf152d8b46/tmp/folded.pdb                (00:02:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:27)
Show buried residues
Minimal score value
-3.4501
Maximal score value
0.8327
Average score
-0.8207
Total score value
-174.8052
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 0.7428
2 G A -0.2590
3 S A -0.6980
4 S A -1.2494
5 H A -2.1552
6 H A -2.5180
7 H A -2.7642
8 H A -2.7542
9 H A -2.5442
10 H A -2.1788
11 S A -1.7412
12 S A -1.6315
13 G A -1.6046
14 E A -1.9564
15 N A -0.7513
16 L A 0.7341
17 Y A 0.4395
18 F A -0.1772
19 Q A -1.0310
20 G A -0.6702
21 A A -0.3982
22 M A 0.5632
23 A A 0.8327
24 V A 0.6259
25 G A 0.0000
26 F A 0.5152
27 L A 0.0000
28 S A -0.9480
29 N A -2.2079
30 T A -1.0924
31 T A -1.1057
32 S A -0.8503
33 S A -1.0117
34 G A -1.6905
35 D A -2.3801
36 T A -1.2108
37 W A 0.0000
38 I A -0.5687
39 D A 0.0000
40 G A -0.1528
41 Y A 0.1724
42 R A -1.4144
43 S A -0.8454
44 M A -0.5863
45 N A -0.8644
46 A A 0.0000
47 T A -0.9253
48 V A 0.0000
49 T A -1.7590
50 K A -2.4511
51 A A -1.6653
52 A A -0.9801
53 K A -1.7454
54 V A -1.3327
55 E A -2.6592
56 N A -2.4781
57 G A 0.0000
58 F A 0.0000
59 K A -1.1422
60 F A 0.0000
61 T A -1.0719
62 G A -1.5468
63 P A -2.1398
64 G A -1.8405
65 S A 0.0000
66 R A -1.7950
67 A A 0.0000
68 T A -0.4078
69 W A 0.0000
70 P A -0.4554
71 V A 0.0000
72 N A -0.9310
73 S A 0.0000
74 R A -1.0169
75 W A 0.1317
76 D A -0.5830
77 I A 0.2302
78 K A -1.3762
79 Q A -1.5133
80 Y A -0.6465
81 G A -0.4672
82 F A -0.2805
83 V A 0.0000
84 D A -0.5059
85 Y A -0.3411
86 N A -1.2545
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 -0.5863
93 A A 0.0000
94 T A -1.6098
95 I A 0.0000
96 H A -1.4819
97 Q A -0.8782
98 V A -0.0483
99 P A 0.0000
100 S A -1.3280
101 E A -2.1736
102 S A -1.0500
103 T A 0.0000
104 P A -0.6323
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 -3.0364
112 G A -2.7855
113 N A -3.0386
114 K A -3.4501
115 R A -3.2833
116 T A -2.4260
117 K A -1.8930
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 -0.8120
126 G A -0.6376
127 G A 0.0000
128 K A -1.0688
129 W A 0.0000
130 E A -0.2010
131 T A 0.0000
132 V A 0.0000
133 Y A -0.8697
134 D A -1.4843
135 G A -1.7607
136 T A -1.2423
137 K A -1.1886
138 T A -0.0251
139 V A 0.8173
140 Q A -0.3809
141 G A -0.7589
142 G A -0.8310
143 T A -1.2882
144 W A 0.0000
145 E A -2.6310
146 P A -1.9008
147 G A -2.1233
148 R A -2.6029
149 E A -2.5440
150 Y A 0.0000
151 Q A -1.0800
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A -0.3336
156 L A 0.0000
157 Q A -1.7353
158 D A -2.3009
159 G A 0.0000
160 N A -1.1438
161 K A -0.9275
162 G A 0.0000
163 F A -0.0300
164 V A 0.0000
165 Y A -0.5510
166 V A 0.0000
167 D A -1.4993
168 G A -1.0311
169 K A -1.8176
170 L A -0.8425
171 K A -0.9785
172 G A -1.0973
173 N A -1.3144
174 P A -0.5311
175 A A -0.2080
176 M A 0.4104
177 L A 0.0000
178 P A -1.0011
179 T A -1.4135
180 P A -1.5950
181 E A -2.5688
182 E A -2.4076
183 R A 0.0000
184 W A -0.2852
185 T A -1.1927
186 E A -1.3312
187 F A 0.0000
188 S A -1.4956
189 H A 0.0000
190 F A 0.0000
191 Y A 0.0000
192 F A 0.0000
193 G A -0.8372
194 G A -1.1468
195 D A 0.0000
196 E A -2.7889
197 G A -2.6323
198 D A -2.9632
199 S A 0.0000
200 G A -1.1794
201 S A 0.0000
202 D A -0.5626
203 A A 0.0000
204 T A -0.5584
205 L A 0.0000
206 T A -1.3707
207 D A -1.3830
208 V A 0.0000
209 F A 0.7659
210 L A 0.0000
211 Y A 0.1701
212 N A -0.5301
213 R A -1.9153
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 -0.7442 2.537 View CSV PDB
4.5 -0.7976 2.3462 View CSV PDB
5.0 -0.8638 2.0915 View CSV PDB
5.5 -0.927 1.9248 View CSV PDB
6.0 -0.9706 1.861 View CSV PDB
6.5 -0.9866 1.7972 View CSV PDB
7.0 -0.9815 1.734 View CSV PDB
7.5 -0.9669 1.6723 View CSV PDB
8.0 -0.949 1.6154 View CSV PDB
8.5 -0.928 1.5692 View CSV PDB
9.0 -0.902 1.5399 View CSV PDB