Project name: da84bea851f270c

Status: done

Started: 2026-05-11 19:29:31
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/da84bea851f270c/tmp/folded.pdb                (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:22)
Show buried residues
Minimal score value
-3.2974
Maximal score value
1.3519
Average score
-0.6112
Total score value
-121.0104
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 -0.2199
2 T A -0.0572
3 A A -0.1474
4 G A -0.3312
5 L A 0.2621
6 V A 0.2688
7 G A 0.0000
8 F A 0.3667
9 L A 0.0000
10 S A -1.1267
11 N A -2.1148
12 T A -1.1346
13 T A -1.0137
14 S A -0.7602
15 S A -0.9424
16 G A -1.6297
17 D A -2.0610
18 T A -1.0469
19 W A 0.0000
20 I A -0.6195
21 D A 0.0000
22 G A -0.4993
23 Y A 0.1114
24 R A -1.3177
25 C A -0.3699
26 M A -0.4171
27 N A -0.7350
28 A A 0.0000
29 T A -0.7120
30 V A 0.0000
31 T A -1.3988
32 K A -2.2565
33 A A -1.4451
34 A A -0.9629
35 K A -1.7173
36 V A -1.2964
37 E A -2.4787
38 N A -2.0752
39 G A 0.0000
40 F A 0.0000
41 K A -1.0437
42 F A 0.0000
43 T A -0.9237
44 G A -0.7446
45 P A -1.1729
46 G A -1.4428
47 S A 0.0000
48 R A -1.1499
49 A A 0.0000
50 T A -0.4248
51 W A 0.0000
52 P A -0.1831
53 V A 0.0000
54 N A 0.0000
55 S A -0.5351
56 R A -0.8865
57 W A 0.3910
58 D A -0.0833
59 I A 0.5116
60 K A -1.0607
61 Q A -0.9946
62 Y A 0.0000
63 G A -0.2626
64 F A 0.0809
65 V A 0.0000
66 D A 0.0000
67 Y A -0.0459
68 N A -0.8402
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 -0.5458
75 A A 0.0000
76 T A -1.7942
77 I A 0.0000
78 H A -1.5830
79 Q A -1.0329
80 V A 0.1777
81 P A -0.4098
82 S A -0.9216
83 E A -1.7922
84 S A -0.8796
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 -2.0665
94 G A -2.3374
95 N A -2.8400
96 K A -3.2974
97 R A -3.2713
98 T A -2.2247
99 K A -1.5616
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 -0.4808
108 G A -0.8233
109 G A -1.0003
110 K A -0.8252
111 W A 0.0000
112 E A 0.0000
113 T A 0.0000
114 V A 0.0000
115 Y A -0.8442
116 D A -1.7757
117 G A -1.8367
118 T A -1.1536
119 K A -0.7945
120 T A 0.2543
121 V A 1.1189
122 Q A -0.2037
123 G A -0.5826
124 G A -0.3595
125 T A -1.1211
126 W A 0.0000
127 E A -2.7015
128 P A -1.9394
129 G A -2.2691
130 R A -2.8195
131 E A -2.9539
132 Y A 0.0000
133 Q A -1.1595
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 -1.2925
140 D A -2.0064
141 G A 0.0000
142 N A -0.8699
143 K A -0.8866
144 G A 0.0000
145 F A 0.0091
146 V A 0.0000
147 Y A 0.5299
148 V A 0.0000
149 D A -1.1348
150 G A -0.1432
151 V A 1.3519
152 L A 0.8045
153 V A 0.0000
154 G A -0.5195
155 N A -1.2507
156 P A -0.5057
157 A A -0.2239
158 M A 0.4116
159 L A 0.0000
160 P A -1.0046
161 T A -1.2781
162 P A -1.4407
163 E A -2.4803
164 E A -2.3888
165 R A 0.0000
166 W A -0.2628
167 T A -0.7757
168 E A -0.8757
169 F A 0.0000
170 S A -1.0518
171 H A 0.0000
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 -2.4710
179 G A -1.6505
180 D A -1.3959
181 S A -1.1263
182 G A -0.8878
183 S A 0.0000
184 D A -0.6207
185 A A 0.0000
186 T A -0.6295
187 L A 0.0000
188 T A -0.7591
189 D A -0.6537
190 V A 0.0000
191 F A 0.5759
192 L A 0.0000
193 Y A 0.0000
194 N A -0.6772
195 R A -1.0615
196 P A -0.6718
197 L A -0.1631
198 S A -0.1933
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 -0.3081 2.8419 View CSV PDB
4.5 -0.3618 2.6571 View CSV PDB
5.0 -0.4272 2.3877 View CSV PDB
5.5 -0.4933 2.1261 View CSV PDB
6.0 -0.5487 2.1261 View CSV PDB
6.5 -0.5838 2.1261 View CSV PDB
7.0 -0.5967 2.1261 View CSV PDB
7.5 -0.594 2.1261 View CSV PDB
8.0 -0.5826 2.1261 View CSV PDB
8.5 -0.5648 2.1261 View CSV PDB
9.0 -0.5406 2.1261 View CSV PDB