Project name: 162e8cb7c1f3db

Status: done

Started: 2026-06-11 04:09:54
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:02:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/162e8cb7c1f3db/tmp/folded.pdb                 (00:02:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)
Show buried residues
Minimal score value
-3.5766
Maximal score value
0.8227
Average score
-0.829
Total score value
-176.58
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 0.7459
2 G A -0.2530
3 S A -0.6951
4 S A -1.2315
5 H A -2.1259
6 H A -2.5048
7 H A -2.7178
8 H A -2.7393
9 H A -2.5067
10 H A -2.1566
11 S A -1.6842
12 S A -1.5348
13 G A -1.4893
14 E A -1.8411
15 N A -0.6264
16 L A 0.6654
17 Y A 0.1125
18 F A -0.3458
19 Q A -1.1474
20 G A -0.8315
21 A A -0.3814
22 M A 0.5198
23 A A 0.7115
24 V A 0.4977
25 G A 0.0000
26 F A 0.2601
27 L A 0.0000
28 S A -1.1925
29 N A -2.1770
30 T A -1.0222
31 T A -1.0120
32 S A -0.7356
33 S A -0.9109
34 G A -1.5911
35 D A -1.9450
36 T A -1.0063
37 W A 0.0000
38 I A -0.6344
39 D A 0.0000
40 G A -0.5505
41 Y A -0.0293
42 R A -1.5274
43 S A -0.9018
44 M A -0.6778
45 N A -0.8477
46 A A 0.0000
47 T A -0.7013
48 V A 0.0000
49 T A -1.5463
50 K A -2.2269
51 A A -1.5107
52 A A -1.0399
53 K A -1.8050
54 V A -1.4421
55 E A -2.5702
56 N A -2.1915
57 G A 0.0000
58 F A 0.0000
59 K A -1.1892
60 F A 0.0000
61 T A -1.1452
62 G A -1.9193
63 P A -2.4584
64 G A -2.1949
65 S A 0.0000
66 R A -1.3545
67 A A 0.0000
68 T A -0.2290
69 W A 0.0000
70 P A -0.2141
71 V A 0.0000
72 N A 0.0000
73 S A -0.6084
74 R A -1.1233
75 W A 0.3358
76 D A -0.2400
77 I A 0.5428
78 K A -1.2832
79 Q A -0.9778
80 Y A 0.0000
81 G A -0.2505
82 F A 0.1294
83 V A 0.0000
84 D A -0.3907
85 Y A 0.0241
86 N A -1.0344
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 -0.5446
93 A A 0.0000
94 T A -1.8012
95 I A 0.0000
96 H A -1.4623
97 Q A -0.6867
98 V A 0.0570
99 P A 0.0000
100 S A -1.3967
101 E A -2.4947
102 S A -1.6019
103 T A -1.5289
104 P A -0.9006
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 -2.2392
112 G A -2.3826
113 N A -2.8237
114 K A -3.2184
115 R A -2.8816
116 T A -2.1155
117 K A -1.7093
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 -0.7306
126 G A -0.5795
127 G A 0.0000
128 K A -0.7916
129 W A 0.0000
130 E A 0.0000
131 T A 0.0000
132 V A 0.0000
133 Y A -0.9033
134 D A -1.4341
135 G A -1.6382
136 T A -1.3563
137 K A -1.6064
138 T A -0.1810
139 V A 0.8227
140 Q A -0.3354
141 G A -0.6848
142 G A -0.8235
143 T A -1.1950
144 W A 0.0000
145 E A -2.6788
146 P A -1.9221
147 G A -2.2712
148 R A -3.0182
149 E A -2.9603
150 Y A 0.0000
151 Q A -1.1440
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 -1.6905
158 D A -2.2136
159 G A 0.0000
160 N A -1.1779
161 K A -1.0308
162 G A 0.0000
163 F A -0.1089
164 V A 0.0000
165 Y A 0.0000
166 V A 0.0000
167 D A -1.6159
168 G A -1.0694
169 K A -1.8507
170 L A -0.7894
171 K A -0.9179
172 G A -1.0282
173 N A -1.2793
174 P A -0.5385
175 A A -0.2422
176 M A 0.3517
177 L A 0.0000
178 P A -1.0376
179 T A -1.3935
180 P A -1.6340
181 E A -2.6250
182 E A -2.4152
183 R A 0.0000
184 W A -0.2882
185 T A -1.1573
186 E A -1.8949
187 F A 0.0000
188 S A -1.2761
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 -1.8422
195 D A -3.0618
196 E A -3.5766
197 G A -3.1001
198 D A -3.2768
199 S A 0.0000
200 G A -1.4683
201 S A 0.0000
202 D A -0.8314
203 A A 0.0000
204 T A -0.9164
205 L A 0.0000
206 T A -1.0607
207 D A -0.7890
208 V A 0.0000
209 F A 0.5711
210 L A 0.0000
211 Y A 0.0479
212 N A -0.5325
213 R A -1.9815
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 -0.729 2.7952 View CSV PDB
4.5 -0.7878 2.6119 View CSV PDB
5.0 -0.8595 2.3431 View CSV PDB
5.5 -0.9283 2.0305 View CSV PDB
6.0 -0.9775 1.7238 View CSV PDB
6.5 -0.9985 1.4725 View CSV PDB
7.0 -0.9968 1.4736 View CSV PDB
7.5 -0.9837 1.51 View CSV PDB
8.0 -0.9653 1.5564 View CSV PDB
8.5 -0.9419 1.6138 View CSV PDB
9.0 -0.9119 1.7011 View CSV PDB