Project name: 919e6f7c44149fc

Status: done

Started: 2026-05-13 15:58:33
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                                          (00:02:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/919e6f7c44149fc/tmp/folded.pdb                (00:02:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:36)
Show buried residues
Minimal score value
-3.1514
Maximal score value
1.3605
Average score
-0.6474
Total score value
-128.1836
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 -0.2584
2 T A -0.0525
3 A A -0.1082
4 G A -0.2621
5 L A 0.4417
6 V A 0.4198
7 G A 0.0000
8 F A 0.7871
9 L A 0.0000
10 S A -0.9852
11 N A -2.0551
12 T A -1.0580
13 T A -1.0395
14 S A -0.7922
15 S A -0.9850
16 G A -1.6905
17 D A -2.2217
18 T A -1.1286
19 W A 0.0000
20 I A -0.5272
21 D A 0.0000
22 G A -0.1481
23 Y A 0.2832
24 R A -1.2483
25 C A -0.4901
26 M A -0.5111
27 N A -0.7558
28 A A 0.0000
29 T A -0.7489
30 V A 0.0000
31 T A -1.4363
32 K A -2.2794
33 A A -1.4893
34 A A -0.9682
35 K A -1.7039
36 V A -1.2641
37 E A -2.4732
38 N A -2.0925
39 G A 0.0000
40 F A 0.0000
41 K A -1.0292
42 F A 0.0000
43 T A -0.9217
44 G A -0.7334
45 P A -1.1368
46 G A -1.4083
47 S A 0.0000
48 R A -1.1255
49 A A 0.0000
50 T A 0.0000
51 W A 0.0000
52 P A -0.3900
53 V A 0.0000
54 N A -1.6108
55 S A -1.5246
56 R A -1.8877
57 W A -0.3304
58 D A -1.2235
59 I A 0.0088
60 K A -1.8015
61 Q A -1.4941
62 Y A 0.0000
63 G A -0.6660
64 F A -0.1687
65 V A 0.0000
66 D A 0.0000
67 Y A 0.0026
68 N A -0.8886
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 -0.5114
75 A A 0.0000
76 T A -1.7770
77 I A 0.0000
78 H A -1.5414
79 Q A -0.9987
80 V A 0.3132
81 P A -0.3901
82 S A -0.9206
83 E A -1.8035
84 S A -0.9217
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 -3.0345
94 G A -2.5682
95 N A -2.8353
96 K A -3.1514
97 R A -2.9249
98 T A -2.1112
99 K A -1.6269
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 -0.5925
108 G A -0.4862
109 G A -0.9458
110 K A -0.9585
111 W A 0.0000
112 E A 0.0000
113 T A 0.0000
114 V A 0.0000
115 Y A -0.9750
116 D A -1.8104
117 G A -1.8924
118 T A -1.4172
119 K A -1.3495
120 T A -0.0007
121 V A 0.9723
122 Q A -0.2494
123 G A -0.6666
124 G A -0.5615
125 T A -1.1706
126 W A 0.0000
127 E A -2.6224
128 P A -1.9142
129 G A -2.2436
130 R A -2.7832
131 E A -2.9213
132 Y A 0.0000
133 Q A -1.1040
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 -1.3236
140 D A -2.0291
141 G A 0.0000
142 N A -0.8683
143 K A -0.7795
144 G A 0.0000
145 F A 0.0067
146 V A 0.0000
147 Y A 0.5431
148 V A 0.0000
149 D A -1.0960
150 G A -0.0965
151 V A 1.3605
152 L A 0.8101
153 V A 0.0000
154 G A -0.5622
155 N A -1.2589
156 P A -0.4864
157 A A -0.1913
158 M A 0.4510
159 L A 0.0000
160 P A -0.9815
161 T A -1.2581
162 P A -1.3675
163 E A -2.4474
164 E A -2.3952
165 R A 0.0000
166 W A -0.3061
167 T A -0.9028
168 E A -1.1414
169 F A 0.0000
170 S A -1.3724
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 -2.3763
179 G A -1.6460
180 D A -1.3902
181 S A -1.1552
182 G A 0.0000
183 S A 0.0000
184 D A -0.5925
185 A A 0.0000
186 T A -0.6205
187 L A 0.0000
188 T A -0.7498
189 D A -0.5949
190 V A 0.0000
191 F A 0.9583
192 L A 0.0000
193 Y A 0.0195
194 N A -0.6703
195 R A -1.2013
196 P A -0.6952
197 L A -0.0143
198 S A -0.0948
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 -0.356 2.599 View CSV PDB
4.5 -0.4126 2.419 View CSV PDB
5.0 -0.4809 2.1625 View CSV PDB
5.5 -0.5494 2.0776 View CSV PDB
6.0 -0.6065 2.0776 View CSV PDB
6.5 -0.6434 2.0776 View CSV PDB
7.0 -0.6589 2.0776 View CSV PDB
7.5 -0.6591 2.0776 View CSV PDB
8.0 -0.6505 2.0776 View CSV PDB
8.5 -0.6351 2.0776 View CSV PDB
9.0 -0.6122 2.0776 View CSV PDB