Project name: 23709729c996256

Status: done

Started: 2026-08-13 17:53:04
Chain sequence(s) A: MANSGCKDVTGPDEESFLYFAYGSNLLTERIHLRNPSAAFFCVARLQDFKLDFGNSQGKTSQTWHGGIATIFQSPGDEVWGVVWKMNKSNLNSLDEQEGVKSGMYVVIEVKVATQEGKEITCRSYLMTNYESAPPSPQYKKIICMGAKENGLPLEYQEKLKAIEPNDYTGKVSEEIEDIIKKGETQTL
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:09:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23709729c996256/tmp/folded.pdb                (00:09:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:40)
Show buried residues
Minimal score value
-4.5137
Maximal score value
2.093
Average score
-1.1443
Total score value
-215.1344
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 0.4879
2 A A -0.2732
3 N A -1.2364
4 S A -1.1822
5 G A -1.8358
6 C A 0.0000
7 K A -2.8311
8 D A -2.8180
9 V A 0.0000
10 T A -2.6335
11 G A -2.3012
12 P A -2.0148
13 D A -3.4412
14 E A -4.1766
15 E A -3.7214
16 S A -2.9073
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 0.0000
26 L A 0.0000
27 L A 0.0000
28 T A -0.4660
29 E A -1.0481
30 R A -0.7945
31 I A 0.0000
32 H A -0.5180
33 L A 0.0913
34 R A -0.4666
35 N A 0.0000
36 P A -0.4991
37 S A -0.6221
38 A A 0.0000
39 A A 0.7961
40 F A 2.0930
41 F A 1.7309
42 C A 0.5953
43 V A -0.0537
44 A A 0.0000
45 R A -1.7372
46 L A 0.0000
47 Q A -3.0460
48 D A -3.5092
49 F A -2.6574
50 K A -2.0710
51 L A -0.7201
52 D A -0.3804
53 F A 0.0000
54 G A 0.0000
55 N A 0.0000
56 S A -1.6765
57 Q A -2.4290
58 G A -2.4256
59 K A -2.7104
60 T A -1.6217
61 S A -1.1647
62 Q A -1.5316
63 T A -0.8312
64 W A -0.6113
65 H A -1.4387
66 G A 0.0000
67 G A 0.0000
68 I A 0.1738
69 A A 0.0000
70 T A 0.0000
71 I A 0.0000
72 F A 0.0000
73 Q A -2.2214
74 S A -2.1450
75 P A -2.2109
76 G A -2.3786
77 D A -3.2632
78 E A -3.2589
79 V A 0.0000
80 W A -0.8293
81 G A 0.0000
82 V A 0.0000
83 V A 0.0000
84 W A 0.0000
85 K A -0.2091
86 M A 0.0000
87 N A -2.1538
88 K A -2.3619
89 S A -1.5117
90 N A -1.2471
91 L A 0.0000
92 N A -1.6292
93 S A -1.6820
94 L A 0.0000
95 D A 0.0000
96 E A -3.0369
97 Q A -2.3900
98 E A -1.4022
99 G A -1.5560
100 V A -1.0910
101 K A -2.3085
102 S A -1.4656
103 G A -1.0184
104 M A -0.5688
105 Y A 0.0000
106 V A 0.9561
107 V A 0.7930
108 I A 0.1340
109 E A -1.1041
110 V A 0.0000
111 K A -2.4290
112 V A 0.0000
113 A A 0.0000
114 T A 0.0000
115 Q A -2.7365
116 E A -3.3167
117 G A -2.9959
118 K A -3.4868
119 E A -3.3947
120 I A 0.0000
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 0.2907
127 M A 0.0000
128 T A -0.3905
129 N A -1.4991
130 Y A -1.2273
131 E A -2.3891
132 S A -1.1260
133 A A -1.0973
134 P A -1.0433
135 P A 0.0000
136 S A 0.0000
137 P A -1.5712
138 Q A -1.3265
139 Y A 0.0000
140 K A -1.3462
141 K A -1.5531
142 I A 0.0000
143 I A 0.0000
144 C A 0.0000
145 M A 0.0000
146 G A 0.0000
147 A A 0.0000
148 K A -1.6880
149 E A -2.1839
150 N A -0.9100
151 G A -0.9238
152 L A 0.0000
153 P A -0.4634
154 L A -0.3205
155 E A -2.1141
156 Y A 0.0000
157 Q A -2.1496
158 E A -3.3192
159 K A -3.2489
160 L A 0.0000
161 K A -3.2288
162 A A -2.2088
163 I A -1.8894
164 E A -2.4146
165 P A -2.0215
166 N A -1.7943
167 D A -2.3239
168 Y A -1.2340
169 T A -1.0207
170 G A -1.2649
171 K A -2.1337
172 V A -1.7741
173 S A -2.2617
174 E A -3.6522
175 E A -3.2436
176 I A 0.0000
177 E A -3.9936
178 D A -4.5137
179 I A 0.0000
180 I A -3.3836
181 K A -4.1188
182 K A -3.9871
183 G A -3.1882
184 E A -3.2074
185 T A -2.0428
186 Q A -2.1474
187 T A -1.2614
188 L A 0.7307
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 -0.7341 4.687 View CSV PDB
4.5 -0.8296 4.6874 View CSV PDB
5.0 -0.9547 4.6883 View CSV PDB
5.5 -1.0839 4.6912 View CSV PDB
6.0 -1.1883 4.6991 View CSV PDB
6.5 -1.2443 4.716 View CSV PDB
7.0 -1.2476 4.7433 View CSV PDB
7.5 -1.2153 4.7774 View CSV PDB
8.0 -1.1658 4.8145 View CSV PDB
8.5 -1.1077 4.8526 View CSV PDB
9.0 -1.042 4.8909 View CSV PDB