Project name: f1d2b5269e22de9

Status: done

Started: 2026-04-30 23:10:25
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                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f1d2b5269e22de9/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:26)
Show buried residues
Minimal score value
-3.3274
Maximal score value
0.9817
Average score
-0.8628
Total score value
-183.7721
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 0.7491
2 G A -0.2514
3 S A -0.6923
4 S A -1.2221
5 H A -2.1254
6 H A -2.4675
7 H A -2.7200
8 H A -2.7055
9 H A -2.4890
10 H A -2.4803
11 S A -1.9539
12 S A -1.5050
13 G A -1.3743
14 E A -2.4187
15 N A -1.7926
16 L A 0.1772
17 Y A -0.0376
18 F A -0.3364
19 Q A -0.9716
20 G A -0.7716
21 A A -0.2223
22 M A 0.6104
23 A A 0.7520
24 V A 0.6015
25 G A 0.0000
26 F A 0.2501
27 L A 0.0000
28 S A -1.2036
29 N A -2.1802
30 T A -1.0331
31 T A -1.0243
32 S A -0.7557
33 S A -0.9183
34 G A -1.5886
35 D A -2.0373
36 T A -1.0373
37 W A 0.0000
38 I A -0.6665
39 D A 0.0000
40 G A -0.5605
41 Y A -0.0463
42 R A -1.5484
43 S A -0.9155
44 M A -0.5703
45 N A -0.8458
46 A A 0.0000
47 T A -0.7610
48 V A 0.0000
49 T A -1.5944
50 K A -2.3102
51 A A -1.5699
52 A A -0.9953
53 K A -1.7467
54 V A -1.3737
55 E A -2.5453
56 N A -2.1840
57 G A 0.0000
58 F A 0.0000
59 K A -1.1411
60 F A 0.0000
61 T A -1.1588
62 G A -1.8241
63 P A -2.1961
64 G A -1.8887
65 S A 0.0000
66 R A -1.5070
67 A A 0.0000
68 T A -0.3360
69 W A 0.0000
70 P A -0.4801
71 V A 0.0000
72 N A 0.0000
73 S A -0.9723
74 R A -1.4820
75 W A -0.2621
76 D A -1.3034
77 I A -0.8830
78 K A -2.1298
79 Q A -1.8710
80 Y A 0.0000
81 G A -0.6829
82 F A -0.1947
83 V A 0.0000
84 D A -0.2862
85 Y A -0.1435
86 N A -1.1285
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 -0.4252
93 A A 0.0000
94 T A -1.8202
95 I A 0.0000
96 H A -1.6421
97 Q A -1.2451
98 V A -0.1983
99 P A 0.0000
100 S A -1.4248
101 E A -2.4321
102 S A -1.2230
103 T A -1.3335
104 P A -0.7883
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 -1.8680
112 G A -2.2651
113 N A -2.8663
114 K A -3.3274
115 R A -3.1181
116 T A -2.3208
117 K A -1.7437
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 -0.8071
126 G A -0.6169
127 G A -0.9934
128 K A -1.0599
129 W A 0.0000
130 E A 0.0000
131 T A 0.0000
132 V A 0.0000
133 Y A -0.8764
134 D A -1.7235
135 G A -1.7593
136 T A -1.0832
137 K A -0.7353
138 T A 0.2759
139 V A 0.9817
140 Q A -0.3082
141 G A -0.7535
142 G A -0.8891
143 T A -1.3175
144 W A 0.0000
145 E A -2.7962
146 P A -2.1002
147 G A -2.3558
148 R A -3.0060
149 E A -2.8962
150 Y A 0.0000
151 Q A -1.1067
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 -1.5413
158 D A -2.1818
159 G A 0.0000
160 N A -1.0185
161 K A -0.8219
162 G A 0.0000
163 F A 0.0272
164 V A 0.0000
165 Y A -0.4610
166 V A 0.0000
167 D A -1.6103
168 G A -1.2526
169 K A -1.7465
170 L A -0.7638
171 K A -0.8750
172 G A -1.1110
173 N A -1.3022
174 P A -0.5095
175 A A -0.2229
176 M A 0.4226
177 L A 0.0000
178 P A -1.0304
179 T A -1.3453
180 P A -1.4293
181 E A -2.4577
182 E A -2.4031
183 R A 0.0000
184 W A -0.1661
185 T A -0.5603
186 E A -0.5725
187 F A 0.0000
188 S A -1.0469
189 H A -0.5640
190 F A 0.0000
191 Y A 0.0000
192 F A 0.0000
193 G A 0.0000
194 G A -1.5840
195 D A -2.3576
196 E A -3.1903
197 G A -2.8252
198 D A -3.0967
199 S A -2.3417
200 G A -1.5386
201 S A 0.0000
202 D A -0.7863
203 A A 0.0000
204 T A -0.8559
205 L A 0.0000
206 T A -1.0176
207 D A -0.7727
208 V A 0.0000
209 F A 0.7085
210 L A 0.0000
211 Y A 0.0404
212 N A -0.5458
213 R A -1.8150
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 -0.7327 2.903 View CSV PDB
4.5 -0.7921 2.7236 View CSV PDB
5.0 -0.864 2.4675 View CSV PDB
5.5 -0.9328 2.1753 View CSV PDB
6.0 -0.9829 1.893 View CSV PDB
6.5 -1.0075 1.6665 View CSV PDB
7.0 -1.0115 1.5257 View CSV PDB
7.5 -1.0046 1.4752 View CSV PDB
8.0 -0.992 1.4541 View CSV PDB
8.5 -0.9735 1.4396 View CSV PDB
9.0 -0.9476 1.4322 View CSV PDB