Project name: c31212f0a7cdb40

Status: done

Started: 2026-04-13 09:27:59
Chain sequence(s) A: ASLLQRMNDRIQRDPFGVASTLGSSPDFLPCLETFYGLTKDPETGKWYIDLEKASEFANPQVLDWMRRYLAANPDANGDTLEEGKAIVARVYEFAQPTLEECVGDMVGLIVNFKKNHPEEFEDMRKRIRIGIRHFLGVLVPDASPEQLERAAEALVETAVEGVDWPLDERARRACRRIEEALS
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                                          (00:03:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c31212f0a7cdb40/tmp/folded.pdb                (00:03:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)
Show buried residues
Minimal score value
-4.3277
Maximal score value
0.036
Average score
-1.2957
Total score value
-237.1155
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 A A -0.6764
2 S A -0.6341
3 L A -0.9356
4 L A -1.5310
5 Q A -2.2764
6 R A -2.4907
7 M A 0.0000
8 N A -2.8998
9 D A -4.0703
10 R A -3.7229
11 I A 0.0000
12 Q A -3.3733
13 R A -3.9921
14 D A -3.4205
15 P A 0.0000
16 F A -0.6277
17 G A -0.9164
18 V A 0.0000
19 A A -0.2846
20 S A -0.5366
21 T A -0.0345
22 L A -0.1277
23 G A 0.0000
24 S A -0.7181
25 S A -0.5826
26 P A -0.8147
27 D A -1.3403
28 F A -0.5455
29 L A -0.3092
30 P A -0.5128
31 C A 0.0000
32 L A 0.0000
33 E A -0.9460
34 T A -0.7367
35 F A 0.0000
36 Y A 0.0000
37 G A 0.0000
38 L A 0.0000
39 T A -1.3917
40 K A -2.7660
41 D A -2.3051
42 P A -2.0020
43 E A -2.5102
44 T A -1.9620
45 G A -2.1126
46 K A -2.7297
47 W A -2.2658
48 Y A -1.3063
49 I A 0.0000
50 D A -1.3543
51 L A -1.7343
52 E A -2.6346
53 K A -2.4534
54 A A 0.0000
55 S A -2.0148
56 E A -2.5137
57 F A -1.2020
58 A A 0.0000
59 N A 0.0000
60 P A -0.8917
61 Q A -1.5675
62 V A 0.0000
63 L A -1.8026
64 D A -2.5227
65 W A 0.0000
66 M A 0.0000
67 R A -3.0930
68 R A -2.8818
69 Y A 0.0000
70 L A -1.6104
71 A A -1.3482
72 A A -0.9286
73 N A -1.4517
74 P A -1.6815
75 D A -2.2275
76 A A -1.6810
77 N A -2.5886
78 G A 0.0000
79 D A -3.0167
80 T A -2.3338
81 L A -1.8149
82 E A -2.7015
83 E A -2.8966
84 G A 0.0000
85 K A -1.4393
86 A A -1.3242
87 I A 0.0000
88 V A 0.0000
89 A A 0.0000
90 R A -0.6478
91 V A 0.0000
92 Y A -0.3518
93 E A -0.9805
94 F A 0.0360
95 A A -0.6512
96 Q A -1.3106
97 P A 0.0000
98 T A -1.5279
99 L A 0.0000
100 E A -2.1988
101 E A -1.9194
102 C A 0.0000
103 V A 0.0000
104 G A 0.0000
105 D A 0.0000
106 M A -0.0473
107 V A 0.0000
108 G A -0.1565
109 L A 0.0000
110 I A 0.0000
111 V A -0.2625
112 N A -1.1933
113 F A 0.0000
114 K A -2.6274
115 K A -2.5775
116 N A -2.4717
117 H A -2.5786
118 P A -3.1729
119 E A -3.8698
120 E A -4.1233
121 F A 0.0000
122 E A -4.3277
123 D A -4.2233
124 M A -3.1567
125 R A -3.1697
126 K A -3.1683
127 R A -2.3351
128 I A 0.0000
129 R A -1.8291
130 I A -0.8931
131 G A -0.7082
132 I A 0.0000
133 R A -1.4758
134 H A -0.7107
135 F A 0.0000
136 L A 0.0000
137 G A -0.8952
138 V A 0.0000
139 L A 0.0000
140 V A 0.0000
141 P A -1.2135
142 D A -1.9948
143 A A -1.5809
144 S A -1.5497
145 P A -2.1792
146 E A -3.0767
147 Q A -2.8906
148 L A -2.4506
149 E A -3.3391
150 R A -3.7455
151 A A 0.0000
152 A A 0.0000
153 E A -2.7658
154 A A -2.3955
155 L A 0.0000
156 V A 0.0000
157 E A -1.8720
158 T A 0.0000
159 A A 0.0000
160 V A -0.8045
161 E A -0.8236
162 G A -0.6964
163 V A -0.1761
164 D A -1.3978
165 W A -0.9561
166 P A -0.9191
167 L A -1.1484
168 D A -2.6061
169 E A -2.2167
170 R A 0.0000
171 A A 0.0000
172 R A -3.3013
173 R A -2.7684
174 A A 0.0000
175 C A 0.0000
176 R A -3.3383
177 R A -3.1708
178 I A 0.0000
179 E A -2.1254
180 E A -2.9715
181 A A 0.0000
182 L A 0.0000
183 S A -0.9966
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 -0.8794 2.2667 View CSV PDB
4.5 -1.0103 2.0487 View CSV PDB
5.0 -1.1759 1.7902 View CSV PDB
5.5 -1.3523 1.5156 View CSV PDB
6.0 -1.5162 1.239 View CSV PDB
6.5 -1.6461 1.1221 View CSV PDB
7.0 -1.7324 1.045 View CSV PDB
7.5 -1.7848 0.9691 View CSV PDB
8.0 -1.8174 0.8968 View CSV PDB
8.5 -1.8352 0.8339 View CSV PDB
9.0 -1.8352 0.789 View CSV PDB