Project name: 3965ec375fbf856

Status: done

Started: 2026-05-12 16:43:36
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                                          (00:02:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3965ec375fbf856/tmp/folded.pdb                (00:02:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:27)
Show buried residues
Minimal score value
-3.1402
Maximal score value
1.0794
Average score
-0.7563
Total score value
-161.095
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 0.7439
2 G A -0.2576
3 S A -0.6944
4 S A -1.2432
5 H A -2.1489
6 H A -2.5169
7 H A -2.7582
8 H A -2.7615
9 H A -2.5373
10 H A -2.1831
11 S A -1.7128
12 S A -1.6230
13 G A -1.5457
14 E A -1.9038
15 N A -0.7055
16 L A 0.7821
17 Y A 0.8204
18 F A -0.1688
19 Q A -0.9998
20 G A -0.7378
21 A A -0.5189
22 M A 0.4341
23 A A 0.5980
24 V A 0.0000
25 G A 0.0000
26 F A 0.2047
27 L A 0.0000
28 S A -1.1509
29 N A -2.1412
30 T A -0.9687
31 T A -1.0555
32 S A -0.7958
33 S A -0.9815
34 G A -1.6873
35 D A -2.1644
36 T A -1.1198
37 W A 0.0000
38 I A -0.7258
39 D A 0.0000
40 G A -0.6194
41 Y A -0.1332
42 R A -1.6037
43 S A -0.9478
44 M A -0.7201
45 N A -0.9567
46 A A 0.0000
47 T A -0.7890
48 V A 0.0000
49 T A -1.4411
50 K A -2.2584
51 A A -1.4736
52 A A -0.9796
53 K A -1.7576
54 V A -1.3502
55 E A -2.5139
56 N A -2.1413
57 G A 0.0000
58 F A 0.0000
59 K A -1.0434
60 F A 0.0000
61 T A -0.7979
62 G A -1.0094
63 P A -1.5472
64 G A 0.0000
65 S A 0.0000
66 R A -1.2828
67 A A 0.0000
68 T A -0.3201
69 W A 0.0000
70 P A -0.4405
71 V A 0.0000
72 N A 0.0000
73 S A -0.7297
74 R A -1.2918
75 W A -0.0847
76 D A -0.9859
77 I A 0.0140
78 K A -1.5393
79 Q A -1.1642
80 Y A 0.0000
81 G A -0.2822
82 F A 0.1377
83 V A 0.0000
84 D A 0.0000
85 Y A -0.0010
86 N A -0.9782
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 -0.4706
93 A A 0.0000
94 T A -1.8739
95 I A 0.0000
96 H A -1.7037
97 Q A -1.2020
98 V A -0.1838
99 P A -0.6727
100 S A -1.0458
101 E A -1.9157
102 S A -0.9309
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 -1.9121
112 G A -2.1716
113 N A -2.6804
114 K A -3.0287
115 R A -2.4700
116 T A -2.0016
117 K A -1.5743
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 -0.6019
126 G A -0.7900
127 G A 0.0000
128 K A -0.6620
129 W A 0.0000
130 E A 0.0230
131 T A 0.0000
132 V A 0.0000
133 Y A -0.8366
134 D A -1.6120
135 G A -1.5949
136 T A -1.0347
137 K A -0.6984
138 T A 0.2395
139 V A 1.0794
140 Q A -0.2395
141 G A -0.6766
142 G A -0.7563
143 T A -1.1313
144 W A 0.0000
145 E A -2.8321
146 P A -2.1461
147 G A -2.4230
148 R A -3.1402
149 E A -2.9873
150 Y A 0.0000
151 Q A -1.0242
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 -1.4589
158 D A -2.1035
159 G A 0.0000
160 N A -0.9718
161 K A -0.7588
162 G A 0.0000
163 F A -0.0531
164 V A 0.0000
165 Y A 0.0000
166 V A 0.0000
167 D A -1.5701
168 G A -0.9809
169 K A -1.8751
170 L A -0.8876
171 K A -1.0030
172 G A -1.1112
173 N A -1.2994
174 P A -0.5260
175 A A -0.2131
176 M A 0.4352
177 L A 0.0000
178 P A -1.0225
179 T A -1.3182
180 P A -1.4859
181 E A -2.5080
182 E A -2.4081
183 R A 0.0000
184 W A -0.2767
185 T A -0.9038
186 E A -0.9775
187 F A 0.0000
188 S A -1.0244
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 -1.9067
196 E A -2.6209
197 G A -1.8238
198 D A -1.8253
199 S A -1.4079
200 G A -1.1644
201 S A 0.0000
202 D A -0.6789
203 A A 0.0000
204 T A -0.8316
205 L A 0.0000
206 T A -0.9762
207 D A -0.6875
208 V A 0.0000
209 F A 0.5603
210 L A 0.0000
211 Y A -0.0012
212 N A -0.5315
213 R A -1.9569
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 -0.6602 2.851 View CSV PDB
4.5 -0.7149 2.6707 View CSV PDB
5.0 -0.7821 2.4023 View CSV PDB
5.5 -0.8467 2.0877 View CSV PDB
6.0 -0.893 1.7768 View CSV PDB
6.5 -0.9126 1.5197 View CSV PDB
7.0 -0.9107 1.3541 View CSV PDB
7.5 -0.8983 1.2891 View CSV PDB
8.0 -0.8819 1.2736 View CSV PDB
8.5 -0.8618 1.2632 View CSV PDB
9.0 -0.8361 1.2579 View CSV PDB