Project name: 6ede39764cb34a1

Status: done

Started: 2026-05-11 19:29:07
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]                                                (00:00:13)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:13)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:13)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:13)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6ede39764cb34a1/tmp/folded.pdb                (00:03:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:02)
Show buried residues
Minimal score value
-3.0437
Maximal score value
1.2127
Average score
-0.7603
Total score value
-161.9374
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 0.7453
2 G A -0.2572
3 S A -0.6994
4 S A -1.2358
5 H A -2.1528
6 H A -2.4971
7 H A -2.7587
8 H A -2.7410
9 H A -2.5274
10 H A -2.1787
11 S A -1.7507
12 S A -1.5925
13 G A -1.5391
14 E A -1.7531
15 N A -0.4146
16 L A 1.1244
17 Y A 1.2127
18 F A 0.1142
19 Q A -0.8327
20 G A -0.6011
21 A A -0.3569
22 M A 0.4690
23 A A 0.6120
24 V A 0.0000
25 G A 0.0000
26 F A 0.1488
27 L A 0.0000
28 S A -1.2484
29 N A -2.1740
30 T A -1.0986
31 T A -0.9971
32 S A -0.7264
33 S A -0.8815
34 G A -1.5262
35 D A -1.9154
36 T A -0.9749
37 W A 0.0000
38 I A -0.6989
39 D A 0.0000
40 G A -0.6458
41 Y A -0.1965
42 R A -1.6494
43 S A -1.1795
44 M A 0.0000
45 N A -0.8909
46 A A 0.0000
47 T A -0.7014
48 V A 0.0000
49 T A -1.4023
50 K A -2.1916
51 A A -1.3891
52 A A -0.9031
53 K A -1.6469
54 V A -1.2493
55 E A -2.4971
56 N A -2.1814
57 G A 0.0000
58 F A 0.0000
59 K A -0.9794
60 F A 0.0000
61 T A -0.7686
62 G A -1.0714
63 P A -1.6284
64 G A 0.0000
65 S A 0.0000
66 R A -1.2068
67 A A 0.0000
68 T A -0.2887
69 W A 0.0000
70 P A -0.4571
71 V A 0.0000
72 N A 0.0000
73 S A -0.9297
74 R A -1.4861
75 W A -0.2813
76 D A -1.3684
77 I A -0.7267
78 K A -1.9852
79 Q A -1.5408
80 Y A 0.0000
81 G A -0.6411
82 F A -0.1504
83 V A 0.0000
84 D A -0.4755
85 Y A -0.2630
86 N A -1.1641
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 -0.4354
93 A A 0.0000
94 T A -1.6830
95 I A 0.0000
96 H A -1.5738
97 Q A -1.0066
98 V A -0.1485
99 P A 0.0000
100 S A -1.0193
101 E A -1.9375
102 S A -1.0168
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 -1.5636
112 G A -2.0221
113 N A -2.6429
114 K A -3.0437
115 R A -2.5199
116 T A -2.0551
117 K A -1.7966
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 -0.7722
126 G A -0.8284
127 G A 0.0000
128 K A -0.7029
129 W A 0.0000
130 E A 0.0000
131 T A 0.0000
132 V A 0.0000
133 Y A -1.0263
134 D A -1.7586
135 G A -1.9383
136 T A -1.4222
137 K A -1.3838
138 T A -0.0085
139 V A 0.9801
140 Q A -0.2747
141 G A -0.6644
142 G A -0.7748
143 T A -1.1582
144 W A 0.0000
145 E A -2.6870
146 P A -1.9655
147 G A -2.1865
148 R A -2.6965
149 E A -2.7346
150 Y A 0.0000
151 Q A -1.0580
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A -0.2856
156 L A 0.0000
157 Q A -1.5064
158 D A -2.2063
159 G A 0.0000
160 N A -1.1492
161 K A -0.8562
162 G A 0.0000
163 F A 0.0752
164 V A 0.0000
165 Y A -0.3702
166 V A 0.0000
167 D A -1.4743
168 G A -0.8067
169 K A -1.7350
170 L A -0.6856
171 K A -0.8164
172 G A -1.0257
173 N A -1.2727
174 P A -0.4879
175 A A -0.2234
176 M A 0.4050
177 L A 0.0000
178 P A -1.0468
179 T A -1.4178
180 P A -1.6037
181 E A -2.5701
182 E A -2.4188
183 R A 0.0000
184 W A -0.1178
185 T A -0.7508
186 E A -1.1167
187 F A 0.0000
188 S A -0.8766
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 0.0000
195 D A -1.9059
196 E A -2.6412
197 G A -1.8928
198 D A -1.9563
199 S A -1.4631
200 G A -1.1626
201 S A 0.0000
202 D A -0.5996
203 A A 0.0000
204 T A -0.7790
205 L A 0.0000
206 T A -1.0438
207 D A -0.9285
208 V A 0.0000
209 F A 0.5445
210 L A 0.0000
211 Y A -0.0076
212 N A -0.5609
213 R A -1.8332
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 -0.6828 2.94 View CSV PDB
4.5 -0.7384 2.7561 View CSV PDB
5.0 -0.8047 2.5026 View CSV PDB
5.5 -0.8661 2.2181 View CSV PDB
6.0 -0.9071 1.948 View CSV PDB
6.5 -0.9212 1.7357 View CSV PDB
7.0 -0.9151 1.6042 View CSV PDB
7.5 -0.8997 1.5415 View CSV PDB
8.0 -0.8798 1.5174 View CSV PDB
8.5 -0.8554 1.5092 View CSV PDB
9.0 -0.8259 1.5065 View CSV PDB