Project name: 5b082c79a75094b

Status: done

Started: 2026-05-20 20:26:45
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                                          (00:02:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5b082c79a75094b/tmp/folded.pdb                (00:02:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)
Show buried residues
Minimal score value
-3.2784
Maximal score value
1.3278
Average score
-0.6369
Total score value
-126.1036
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 -0.2175
2 T A -0.0496
3 A A -0.1436
4 G A -0.3288
5 L A 0.2689
6 V A 0.2271
7 G A 0.0000
8 F A 0.4023
9 L A 0.0000
10 S A -1.0909
11 N A -2.1030
12 T A -1.1014
13 T A -0.9811
14 S A -0.7226
15 S A -0.9001
16 G A -1.5501
17 D A -2.0099
18 T A -1.0002
19 W A 0.0000
20 I A -0.5635
21 D A 0.0000
22 G A -0.4145
23 Y A 0.0814
24 R A -1.3846
25 C A -0.5997
26 M A 0.0000
27 N A -0.7934
28 A A 0.0000
29 T A -0.7053
30 V A 0.0000
31 T A -1.3751
32 K A -2.2338
33 A A -1.4442
34 A A -0.9323
35 K A -1.6722
36 V A -1.2754
37 E A -2.4790
38 N A -2.1014
39 G A 0.0000
40 F A 0.0000
41 K A -1.0264
42 F A 0.0000
43 T A -0.9284
44 G A -0.7546
45 P A -1.1074
46 G A -1.3393
47 S A 0.0000
48 R A -1.1475
49 A A 0.0000
50 T A -0.4222
51 W A 0.0000
52 P A -0.2246
53 V A 0.0000
54 N A 0.0000
55 S A -0.8769
56 R A -1.3195
57 W A 0.0579
58 D A -0.5738
59 I A -0.6729
60 K A -1.8700
61 Q A -1.3838
62 Y A 0.0000
63 G A -0.5624
64 F A -0.1026
65 V A 0.0000
66 D A 0.0000
67 Y A -0.0158
68 N A -0.8410
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 -0.6603
75 A A 0.0000
76 T A -1.9053
77 I A 0.0000
78 H A -1.6087
79 Q A -0.9803
80 V A 0.2920
81 P A -0.3807
82 S A -0.8981
83 E A -1.7639
84 S A -0.8888
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 -2.0688
94 G A -2.3441
95 N A -2.8257
96 K A -3.2784
97 R A -3.2259
98 T A -2.1904
99 K A -1.6400
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 -0.6339
108 G A -0.8159
109 G A -0.9887
110 K A -0.8397
111 W A 0.0000
112 E A 0.0000
113 T A 0.0000
114 V A 0.0000
115 Y A -0.9139
116 D A -1.6914
117 G A -1.8967
118 T A -1.3753
119 K A -1.3212
120 T A -0.0018
121 V A 1.0045
122 Q A -0.2547
123 G A -0.5885
124 G A -0.3708
125 T A -1.1301
126 W A 0.0000
127 E A -2.7753
128 P A -1.9772
129 G A -2.4144
130 R A -3.1196
131 E A -3.1305
132 Y A 0.0000
133 Q A -1.1944
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 -1.2813
140 D A -1.9867
141 G A 0.0000
142 N A -0.8524
143 K A -0.8112
144 G A 0.0000
145 F A -0.0157
146 V A 0.0000
147 Y A 0.4973
148 V A 0.0000
149 D A -1.2350
150 G A -0.1839
151 V A 1.3278
152 L A 0.7890
153 V A 0.0000
154 G A -0.5489
155 N A -1.2659
156 P A -0.4954
157 A A -0.1877
158 M A 0.4536
159 L A 0.0000
160 P A -0.9669
161 T A -1.2684
162 P A -1.3887
163 E A -2.4514
164 E A -2.3967
165 R A 0.0000
166 W A -0.2295
167 T A -0.6855
168 E A -0.8168
169 F A 0.0000
170 S A -1.0309
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 -2.2470
179 G A -1.5383
180 D A -1.3167
181 S A -1.0646
182 G A -0.6556
183 S A 0.0000
184 D A -0.6172
185 A A 0.0000
186 T A -0.8236
187 L A 0.0000
188 T A -0.7979
189 D A -0.6790
190 V A 0.0000
191 F A 0.5901
192 L A 0.0000
193 Y A 0.0000
194 N A -0.7091
195 R A -1.0629
196 P A -0.6777
197 L A -0.1746
198 S A -0.1967
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 -0.3598 2.832 View CSV PDB
4.5 -0.4105 2.6465 View CSV PDB
5.0 -0.4732 2.3823 View CSV PDB
5.5 -0.537 2.1287 View CSV PDB
6.0 -0.5906 2.1287 View CSV PDB
6.5 -0.6242 2.1287 View CSV PDB
7.0 -0.6354 2.1287 View CSV PDB
7.5 -0.6304 2.1287 View CSV PDB
8.0 -0.6165 2.1287 View CSV PDB
8.5 -0.5966 2.1287 View CSV PDB
9.0 -0.5706 2.1287 View CSV PDB