Project name: 6b47389d7c8b5

Status: done

Started: 2026-05-11 19:41:54
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6b47389d7c8b5/tmp/folded.pdb                  (00:03:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:59)
Show buried residues
Minimal score value
-3.3457
Maximal score value
0.7466
Average score
-0.8073
Total score value
-171.9577
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 0.7466
2 G A -0.2514
3 S A -0.6952
4 S A -1.2291
5 H A -2.1393
6 H A -2.4854
7 H A -2.7374
8 H A -2.7165
9 H A -2.4970
10 H A -2.4287
11 S A -1.6759
12 S A -1.0995
13 G A -0.9732
14 E A -1.0784
15 N A -1.2259
16 L A 0.6078
17 Y A 0.0554
18 F A -0.4522
19 Q A -1.2176
20 G A -1.0535
21 A A -0.4764
22 M A 0.5060
23 A A 0.6246
24 V A 0.4052
25 G A 0.0000
26 F A 0.3491
27 L A 0.0000
28 S A 0.0000
29 N A -1.4161
30 T A -0.6717
31 T A -0.2695
32 S A 0.0000
33 S A -1.1573
34 G A -1.9005
35 D A -2.5153
36 T A -1.2642
37 W A 0.0000
38 I A -0.0827
39 D A 0.0000
40 G A -0.0319
41 Y A 0.6300
42 R A -0.4181
43 S A -0.4645
44 M A -0.3858
45 N A -0.4183
46 A A 0.0000
47 T A -0.8443
48 V A 0.0000
49 T A -1.7599
50 K A -2.5433
51 A A -1.8817
52 A A -1.4101
53 K A -2.4754
54 V A -1.5510
55 E A -2.4249
56 N A -1.8153
57 G A 0.0000
58 F A 0.0000
59 K A -1.3496
60 F A 0.0000
61 T A -1.0416
62 G A -1.4480
63 P A -1.9039
64 G A -1.6774
65 S A 0.0000
66 R A -1.7451
67 A A 0.0000
68 T A -0.3745
69 W A 0.0000
70 P A -0.4872
71 V A 0.0000
72 N A 0.0000
73 S A -0.8223
74 R A -1.3748
75 W A -0.1404
76 D A -1.0711
77 I A -0.8269
78 K A -2.0390
79 Q A -1.7505
80 Y A 0.0000
81 G A -0.6408
82 F A -0.1782
83 V A 0.0000
84 D A -0.5866
85 Y A -0.4036
86 N A -1.4254
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 -0.5007
93 A A 0.0000
94 T A -1.7292
95 I A 0.0000
96 H A -1.5192
97 Q A -0.8656
98 V A -0.0230
99 P A 0.0000
100 S A -1.3442
101 E A -2.1962
102 S A -1.1771
103 T A 0.0000
104 P A -0.6616
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 -1.7365
112 G A -2.2130
113 N A -2.8428
114 K A -3.3457
115 R A -3.1684
116 T A -2.2614
117 K A -1.8034
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 -0.6805
125 A A -0.8473
126 G A -0.6346
127 G A 0.0000
128 K A -1.1433
129 W A 0.0000
130 E A -0.3521
131 T A 0.0000
132 V A 0.0000
133 Y A -0.9367
134 D A -1.4969
135 G A -1.7472
136 T A -1.4009
137 K A -1.6655
138 T A -0.2513
139 V A 0.6771
140 Q A -0.4591
141 G A -0.7724
142 G A -0.8471
143 T A -1.3252
144 W A 0.0000
145 E A -2.6932
146 P A -1.9482
147 G A -2.2178
148 R A -2.7897
149 E A -2.8277
150 Y A 0.0000
151 Q A -1.1616
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A -0.4492
156 L A 0.0000
157 Q A -2.0545
158 D A -2.4769
159 G A 0.0000
160 N A -1.2586
161 K A -0.9708
162 G A 0.0000
163 F A -0.0379
164 V A 0.0000
165 Y A -0.5944
166 V A 0.0000
167 D A -1.6869
168 G A -1.2852
169 K A -1.9041
170 L A -0.8224
171 K A -0.9725
172 G A -1.0868
173 N A -1.3054
174 P A -0.4895
175 A A -0.1892
176 M A 0.3932
177 L A 0.0000
178 P A -1.0119
179 T A -1.4210
180 P A -1.6463
181 E A -2.6011
182 E A -2.5226
183 R A 0.0000
184 W A -0.1505
185 T A -0.9012
186 E A -1.3405
187 F A 0.0000
188 S A -1.0624
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 -1.2653
195 D A 0.0000
196 E A -2.5478
197 G A -2.4492
198 D A -2.7574
199 S A 0.0000
200 G A -1.1742
201 S A 0.0000
202 D A -0.5580
203 A A 0.0000
204 T A -0.9235
205 L A 0.0000
206 T A -0.8879
207 D A -0.7031
208 V A 0.0000
209 F A 0.3521
210 L A 0.0000
211 Y A 0.0000
212 N A -0.6921
213 R A -2.0969
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 -0.7668 2.9509 View CSV PDB
4.5 -0.8171 2.7605 View CSV PDB
5.0 -0.8779 2.4973 View CSV PDB
5.5 -0.9337 2.2016 View CSV PDB
6.0 -0.9686 1.9206 View CSV PDB
6.5 -0.9756 1.6996 View CSV PDB
7.0 -0.9618 1.5634 View CSV PDB
7.5 -0.9389 1.499 View CSV PDB
8.0 -0.9124 1.4743 View CSV PDB
8.5 -0.8828 1.466 View CSV PDB
9.0 -0.848 1.4633 View CSV PDB