Project name: 8c0a5c600902d8b

Status: done

Started: 2026-05-11 19:31:13
Chain sequence(s) A: PTAGLVGFLSNTTSSGDTWIDGYRCMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGVLVGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNRPLS
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:04:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8c0a5c600902d8b/tmp/folded.pdb                (00:04:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:24)
Show buried residues
Minimal score value
-3.2938
Maximal score value
1.3918
Average score
-0.6458
Total score value
-127.8604
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 P A -0.2165
2 T A -0.0652
3 A A -0.1480
4 G A -0.3305
5 L A 0.2545
6 V A 0.2152
7 G A 0.0000
8 F A 0.3870
9 L A 0.0000
10 S A -1.1336
11 N A -2.1367
12 T A -1.1185
13 T A -1.0631
14 S A -0.8113
15 S A -0.9966
16 G A -1.7044
17 D A -2.2121
18 T A -1.1216
19 W A 0.0000
20 I A -0.6507
21 D A 0.0000
22 G A -0.4321
23 Y A 0.2593
24 R A -1.2459
25 C A -0.3816
26 M A -0.4452
27 N A -0.6979
28 A A 0.0000
29 T A -0.7526
30 V A 0.0000
31 T A -1.4366
32 K A -2.2746
33 A A -1.4946
34 A A -0.9723
35 K A -1.7281
36 V A -1.2886
37 E A -2.4811
38 N A -2.0970
39 G A 0.0000
40 F A 0.0000
41 K A -1.0351
42 F A 0.0000
43 T A -0.9273
44 G A -0.7277
45 P A -1.1269
46 G A -1.3679
47 S A 0.0000
48 R A -1.1800
49 A A 0.0000
50 T A -0.4651
51 W A 0.0000
52 P A -0.2798
53 V A 0.0000
54 N A -1.3828
55 S A -1.4327
56 R A -1.7863
57 W A -0.2701
58 D A -1.1407
59 I A 0.0751
60 K A -1.7725
61 Q A -1.4459
62 Y A 0.0000
63 G A -0.6215
64 F A -0.1248
65 V A 0.0000
66 D A 0.0000
67 Y A -0.0018
68 N A -0.8252
69 F A 0.0000
70 T A 0.0000
71 I A 0.0000
72 V A 0.0000
73 A A 0.0000
74 M A -0.5216
75 A A 0.0000
76 T A -1.7882
77 I A 0.0000
78 H A -1.5479
79 Q A -0.9744
80 V A 0.2912
81 P A -0.3515
82 S A -0.9003
83 E A -1.7885
84 S A -0.8992
85 T A 0.0000
86 P A 0.0000
87 L A 0.0000
88 L A 0.0000
89 G A 0.0000
90 A A 0.0000
91 S A 0.0000
92 L A 0.0000
93 R A -2.4301
94 G A -2.4069
95 N A -2.8777
96 K A -3.2938
97 R A -3.2506
98 T A -2.2115
99 K A -1.5637
100 L A 0.0000
101 I A 0.0000
102 G A 0.0000
103 L A 0.0000
104 S A 0.0000
105 Y A 0.0000
106 G A 0.0000
107 A A -0.4283
108 G A -0.8077
109 G A -1.0026
110 K A -0.8395
111 W A 0.0000
112 E A 0.0000
113 T A 0.0000
114 V A 0.0000
115 Y A -0.8692
116 D A -1.7354
117 G A -1.8483
118 T A -1.2418
119 K A -1.0068
120 T A 0.1439
121 V A 1.0738
122 Q A -0.2009
123 G A -0.5742
124 G A -0.3667
125 T A -1.1339
126 W A 0.0000
127 E A -2.6793
128 P A -1.8997
129 G A -2.2456
130 R A -2.7837
131 E A -2.9201
132 Y A 0.0000
133 Q A -1.1017
134 V A 0.0000
135 A A 0.0000
136 L A 0.0000
137 M A 0.0000
138 L A 0.0000
139 Q A -1.2884
140 D A -1.9896
141 G A 0.0000
142 N A -0.8400
143 K A -0.7777
144 G A 0.0000
145 F A -0.0206
146 V A 0.0000
147 Y A 0.5495
148 V A 0.0000
149 D A -1.0354
150 G A -0.0919
151 V A 1.3918
152 L A 0.8281
153 V A 0.0000
154 G A -0.5229
155 N A -1.2625
156 P A -0.4954
157 A A -0.1949
158 M A 0.4532
159 L A 0.0000
160 P A -0.9808
161 T A -1.2610
162 P A -1.3383
163 E A -2.4153
164 E A -2.3912
165 R A 0.0000
166 W A -0.2322
167 T A -0.6457
168 E A -0.8048
169 F A 0.0000
170 S A -1.1858
171 H A -0.5661
172 F A 0.0000
173 Y A 0.0000
174 F A 0.0000
175 G A 0.0000
176 G A 0.0000
177 D A 0.0000
178 E A -2.4474
179 G A -1.6197
180 D A -1.3630
181 S A -1.1251
182 G A 0.0000
183 S A 0.0000
184 D A -0.5959
185 A A 0.0000
186 T A -0.8062
187 L A 0.0000
188 T A -0.8293
189 D A -0.6457
190 V A 0.0000
191 F A 0.5625
192 L A 0.0000
193 Y A 0.0000
194 N A -0.6618
195 R A -1.0621
196 P A -0.6717
197 L A -0.1491
198 S A -0.1856
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 -0.3484 2.7707 View CSV PDB
4.5 -0.405 2.5784 View CSV PDB
5.0 -0.4721 2.3115 View CSV PDB
5.5 -0.5381 2.1276 View CSV PDB
6.0 -0.5925 2.1276 View CSV PDB
6.5 -0.6274 2.1276 View CSV PDB
7.0 -0.6417 2.1276 View CSV PDB
7.5 -0.6413 2.1276 View CSV PDB
8.0 -0.6327 2.1276 View CSV PDB
8.5 -0.6176 2.1276 View CSV PDB
9.0 -0.5953 2.1276 View CSV PDB