Project name: 2165d6516d46c37

Status: done

Started: 2026-08-19 14:44:28
Chain sequence(s) A: MAFTEHSPLTPHRRDLCSRSIWLARKIRSDLTALTESYVKHQGLNKNINLDSADGMPVASTDQWSELTEAERLQENLQAYRTFHVLLARLLEDQQVHFTPTEGDFHQAIHTLLLQVAAFAYQIEELMILLEYKIPRNEADGMPINVGDGGLFEKKLWGLKVLQELSQWTVRSIHDLRFISSHQTGIPARGSHYIANNKKM
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 partially or entirely disordered. Average 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                                          (00:02:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2165d6516d46c37/tmp/folded.pdb                (00:02:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:35)
Show buried residues
Minimal score value
-3.4059
Maximal score value
1.7586
Average score
-0.7788
Total score value
-155.7575
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 1.5995
2 A A 1.2362
3 F A 1.4994
4 T A -0.2201
5 E A -1.8047
6 H A -1.7010
7 S A -1.1018
8 P A -0.7315
9 L A -0.1056
10 T A -1.1343
11 P A -1.8049
12 H A -2.1075
13 R A -2.0442
14 R A -3.3459
15 D A -3.4059
16 L A -2.1156
17 C A 0.0000
18 S A -1.9627
19 R A -1.9882
20 S A 0.0000
21 I A -0.9256
22 W A -0.5793
23 L A 0.0000
24 A A 0.0000
25 R A -2.3044
26 K A -1.8902
27 I A 0.0000
28 R A -2.0961
29 S A -1.5598
30 D A -1.2365
31 L A 0.0000
32 T A -0.8129
33 A A -0.6129
34 L A 0.0000
35 T A -1.2913
36 E A -2.0132
37 S A -1.3235
38 Y A 0.0000
39 V A 0.0000
40 K A -2.7634
41 H A -1.6683
42 Q A 0.0000
43 G A -1.6140
44 L A -1.5547
45 N A -2.8365
46 K A -3.2975
47 N A -2.4531
48 I A -1.5296
49 N A -2.0034
50 L A -1.3513
51 D A -2.1981
52 S A -1.4010
53 A A -1.4480
54 D A -2.2793
55 G A -1.3215
56 M A 0.0000
57 P A 0.0000
58 V A 1.0534
59 A A 0.2219
60 S A -0.4907
61 T A -1.1194
62 D A -2.6544
63 Q A -2.5788
64 W A -1.8838
65 S A -1.7033
66 E A -2.5134
67 L A -1.4120
68 T A -0.8381
69 E A -0.6788
70 A A -1.1588
71 E A -1.5948
72 R A 0.0000
73 L A 0.0000
74 Q A -1.7780
75 E A -1.5088
76 N A 0.0000
77 L A 0.0000
78 Q A -1.5639
79 A A 0.0000
80 Y A 0.0000
81 R A -0.9603
82 T A 0.0000
83 F A 0.0000
84 H A -0.2586
85 V A -0.3096
86 L A 0.0000
87 L A 0.0000
88 A A -0.6744
89 R A -1.0926
90 L A 0.0000
91 L A -1.1631
92 E A -1.8548
93 D A 0.0000
94 Q A 0.0000
95 Q A -1.1882
96 V A 0.4635
97 H A -0.0925
98 F A -0.1592
99 T A 0.0000
100 P A -0.7748
101 T A -0.8419
102 E A -1.8913
103 G A -2.1758
104 D A -2.7281
105 F A 0.0000
106 H A 0.0000
107 Q A -2.3035
108 A A -1.3583
109 I A 0.0000
110 H A -0.9551
111 T A -0.2481
112 L A 0.0000
113 L A 0.0000
114 L A 1.2592
115 Q A 0.4631
116 V A 0.0000
117 A A 0.7412
118 A A 0.7641
119 F A 0.0000
120 A A 0.0000
121 Y A 0.7878
122 Q A 0.1197
123 I A 0.0000
124 E A 0.0795
125 E A 0.0517
126 L A 0.0000
127 M A 0.0000
128 I A 1.0337
129 L A 0.5516
130 L A -0.1392
131 E A -1.1782
132 Y A -0.9198
133 K A -1.6626
134 I A -0.9322
135 P A -1.8025
136 R A -2.9243
137 N A -2.7111
138 E A -3.2067
139 A A 0.0000
140 D A -2.8245
141 G A -1.5966
142 M A -1.2382
143 P A -0.7920
144 I A -0.8826
145 N A -2.0364
146 V A 0.0000
147 G A -1.3973
148 D A -2.4624
149 G A -1.4447
150 G A -0.3024
151 L A 1.2223
152 F A 1.6709
153 E A -0.6653
154 K A -0.3769
155 K A 0.1736
156 L A 0.0200
157 W A -0.4624
158 G A 0.0000
159 L A 0.0000
160 K A -0.7627
161 V A 0.0000
162 L A 0.0000
163 Q A -1.1645
164 E A 0.0000
165 L A 0.0000
166 S A -1.2444
167 Q A -0.9295
168 W A 0.0000
169 T A 0.0000
170 V A -0.1641
171 R A 0.0000
172 S A 0.0000
173 I A -0.5027
174 H A -0.9846
175 D A 0.0000
176 L A 0.0000
177 R A -2.0035
178 F A -0.6328
179 I A 0.0000
180 S A -1.4904
181 S A -0.6985
182 H A -0.2810
183 Q A 0.0000
184 T A 0.0157
185 G A 0.1471
186 I A 1.2570
187 P A -0.0651
188 A A -0.7274
189 R A -2.0026
190 G A -1.6196
191 S A -0.7418
192 H A -0.2386
193 Y A 1.5068
194 I A 1.7586
195 A A 0.0604
196 N A -1.8025
197 N A -2.8013
198 K A -3.2575
199 K A -2.5752
200 M A -0.4203
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5848 4.4355 View CSV PDB
4.5 -0.6493 4.3202 View CSV PDB
5.0 -0.7251 4.1661 View CSV PDB
5.5 -0.7967 4.0019 View CSV PDB
6.0 -0.8539 3.8588 View CSV PDB
6.5 -0.8932 3.7781 View CSV PDB
7.0 -0.915 3.7479 View CSV PDB
7.5 -0.9236 3.7638 View CSV PDB
8.0 -0.9233 3.8056 View CSV PDB
8.5 -0.9154 3.8552 View CSV PDB
9.0 -0.8981 3.907 View CSV PDB