Project name: 2f4065626ad2a56

Status: done

Started: 2026-08-13 17:51:33
Chain sequence(s) A: MANSGCKDVTGPDEESFLYFAYGSNLLTERIHLRNPSAAFFCVARLQDFKLDFGNSQGKTSQTWHGGIATIFQSPGDEVWGVVWKMNKSNLNSLDEQAGVKSGMYVVIEVKVATQEGKEITCRSYLMTNYESAPPSPQYKKIICMGAKENGLPLEYQEKLKAIEPNDYTGKVSEEIEDIIKKGETQTL
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2f4065626ad2a56/tmp/folded.pdb                (00:08:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:56)
Show buried residues
Minimal score value
-4.1505
Maximal score value
1.718
Average score
-1.1473
Total score value
-215.6905
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 M A 0.0894
2 A A -0.2917
3 N A -1.2296
4 S A -1.2632
5 G A 0.0000
6 C A -0.9803
7 K A -2.1740
8 D A -3.0904
9 V A -1.0648
10 T A -1.4938
11 G A -1.3964
12 P A -1.6584
13 D A -2.8440
14 E A -3.8897
15 E A -3.5822
16 S A -2.8049
17 F A 0.0000
18 L A 0.0000
19 Y A 0.0000
20 F A 0.0000
21 A A 0.0000
22 Y A 0.0000
23 G A 0.0000
24 S A 0.0000
25 N A -0.4859
26 L A 0.0000
27 L A 0.0000
28 T A -0.7724
29 E A -1.5832
30 R A -1.1613
31 I A 0.0000
32 H A -0.7055
33 L A 0.1272
34 R A -0.5553
35 N A 0.0000
36 P A -0.5560
37 S A -0.6173
38 A A 0.0000
39 A A 0.5117
40 F A 1.7180
41 F A 1.4081
42 C A 0.4213
43 V A -0.1684
44 A A 0.0000
45 R A -1.7714
46 L A 0.0000
47 Q A -2.6839
48 D A -2.8993
49 F A -2.4617
50 K A -2.3128
51 L A 0.0000
52 D A -0.7648
53 F A 0.0000
54 G A 0.0000
55 N A 0.0000
56 S A -1.6069
57 Q A -2.3988
58 G A -2.4093
59 K A -2.7094
60 T A -1.6271
61 S A -1.1666
62 Q A -1.5533
63 T A -0.8752
64 W A -0.6079
65 H A -1.4614
66 G A 0.0000
67 G A 0.0000
68 I A 0.0970
69 A A 0.0000
70 T A 0.0000
71 I A 0.0000
72 F A -0.9824
73 Q A -2.0174
74 S A -1.9342
75 P A -1.9158
76 G A -2.0893
77 D A -2.8545
78 E A -2.8471
79 V A 0.0000
80 W A -0.7419
81 G A 0.0000
82 V A 0.0000
83 V A 0.0000
84 W A 0.0000
85 K A -0.4681
86 M A 0.0000
87 N A -1.9211
88 K A -2.0624
89 S A -1.0876
90 N A -0.8946
91 L A 0.0000
92 N A -1.7840
93 S A -1.6622
94 L A 0.0000
95 D A 0.0000
96 E A -3.0524
97 Q A -2.5173
98 A A -1.4510
99 G A -1.5246
100 V A -1.3020
101 K A -2.5356
102 S A -1.5802
103 G A -1.0708
104 M A -0.5471
105 Y A 0.0000
106 V A 0.2985
107 V A 0.0000
108 I A -0.3120
109 E A -1.3676
110 V A 0.0000
111 K A -2.3373
112 V A 0.0000
113 A A -2.5414
114 T A -2.5190
115 Q A -2.8092
116 E A -3.3436
117 G A -3.0299
118 K A -3.5142
119 E A -3.4779
120 I A -1.5734
121 T A 0.0000
122 C A 0.0000
123 R A 0.0000
124 S A 0.0000
125 Y A 0.0000
126 L A 0.3610
127 M A 0.0000
128 T A -0.1750
129 N A -1.4092
130 Y A -1.1012
131 E A -2.3215
132 S A -1.1287
133 A A -1.1034
134 P A -1.0496
135 P A 0.0000
136 S A 0.0000
137 P A -1.5858
138 Q A -1.4311
139 Y A 0.0000
140 K A -1.5421
141 K A -2.0604
142 I A 0.0000
143 I A 0.0000
144 C A -1.5873
145 M A 0.0000
146 G A 0.0000
147 A A 0.0000
148 K A -1.7786
149 E A -2.0972
150 N A -0.8518
151 G A -0.8637
152 L A 0.0000
153 P A -0.4424
154 L A -0.1948
155 E A -1.8934
156 Y A 0.0000
157 Q A 0.0000
158 E A -2.9160
159 K A -2.4474
160 L A 0.0000
161 K A -2.9878
162 A A -1.8996
163 I A -1.6917
164 E A -2.3812
165 P A -1.9850
166 N A -1.7827
167 D A -2.3114
168 Y A -1.2135
169 T A -1.0010
170 G A -1.2431
171 K A -2.1485
172 V A -2.0098
173 S A -2.3063
174 E A -3.6404
175 E A -3.4135
176 I A 0.0000
177 E A -3.7940
178 D A -4.1505
179 I A 0.0000
180 I A -3.4596
181 K A -4.0034
182 K A -3.9019
183 G A 0.0000
184 E A -3.4602
185 T A -2.0710
186 Q A -2.2661
187 T A -1.0253
188 L A 0.7530
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 -0.8258 3.8905 View CSV PDB
4.5 -0.9284 3.8913 View CSV PDB
5.0 -1.0572 3.8939 View CSV PDB
5.5 -1.1879 3.9014 View CSV PDB
6.0 -1.2916 3.9204 View CSV PDB
6.5 -1.3446 3.958 View CSV PDB
7.0 -1.344 4.0132 View CSV PDB
7.5 -1.3069 4.0783 View CSV PDB
8.0 -1.2512 4.1474 View CSV PDB
8.5 -1.1851 4.2178 View CSV PDB
9.0 -1.11 4.2882 View CSV PDB