Project name: 98998be83e8a2c7

Status: done

Started: 2026-02-24 16:35:07
Chain sequence(s) A: SKRALVILAKGAEEMETVIPVDVMRRAGIKVTVAGLAGKDPVQCSRDVVICPDASLEDAKKEGPYDVVVLPGGNLGAQNLSESAAVKEILKEQENRKGLIAAICAGPTALLAHEIGCGSKVTTHPLAKDKMMNGGHYTYSENRVEKDGLILTSRGPGTSFEFALAIVEALNGKEVAAQVKAPLVL
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/98998be83e8a2c7/tmp/folded.pdb                (00:04:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:02)
Show buried residues
Minimal score value
-4.2265
Maximal score value
2.3968
Average score
-0.9576
Total score value
-177.153
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
3 S A -1.1879
4 K A -1.7458
5 R A -1.9557
6 A A 0.0000
7 L A 0.0000
8 V A 0.0000
9 I A 0.0000
10 L A 0.0000
11 A A 0.0000
12 K A -1.3832
13 G A 0.0000
14 A A 0.0000
15 E A -0.6434
16 E A 0.0000
17 M A 0.7680
18 E A 0.0000
19 T A 0.0000
20 V A 0.6887
21 I A 0.0000
22 P A 0.0000
23 V A 0.0000
24 D A -2.1325
25 V A 0.0000
26 M A 0.0000
27 R A -2.9918
28 R A -2.9229
29 A A -2.1734
30 G A -1.9018
31 I A 0.0000
32 K A -2.7019
33 V A 0.0000
34 T A 0.0000
35 V A 0.0000
36 A A 0.0000
37 G A 0.0000
38 L A -0.7456
39 A A -1.0462
40 G A -2.1527
41 K A -3.1751
42 D A -2.7282
43 P A -0.9221
44 V A 0.0000
45 Q A -1.3993
46 C A 0.0000
47 S A -1.4665
48 R A -2.1849
49 D A -1.8679
50 V A 0.9882
51 V A 1.6053
52 I A 1.1310
53 C A 0.0373
54 P A 0.0000
55 D A -1.6801
56 A A -2.2119
57 S A 0.0000
58 L A 0.0000
59 E A -3.7204
60 D A -4.1480
61 A A 0.0000
62 K A -3.7899
63 K A -4.1732
64 E A -3.7938
65 G A -2.1494
66 P A -2.0407
67 Y A 0.0000
68 D A -1.8528
69 V A 0.0000
70 V A 0.0000
71 V A 0.0000
72 L A 0.0000
73 P A 0.0000
74 G A 0.0000
75 G A 0.0000
76 N A -0.5766
77 L A 0.3447
78 G A 0.0000
79 A A 0.0000
80 Q A -0.9064
81 N A -0.9950
82 L A 0.0000
83 S A -1.0422
84 E A -2.1109
85 S A -1.3695
86 A A -1.0978
87 A A -1.5145
88 V A 0.0000
89 K A -2.6129
90 E A -3.0489
91 I A -2.2581
92 L A 0.0000
93 K A -3.8898
94 E A -4.1415
95 Q A 0.0000
96 E A -3.3211
97 N A -3.8229
98 R A -4.2265
99 K A -3.7001
100 G A -2.4380
101 L A 0.0000
102 I A 0.0000
103 A A 0.0000
104 A A 0.0000
105 I A 0.0000
106 C A 0.0000
107 A A 0.0000
108 G A 0.0000
109 P A 0.0000
110 T A 0.0000
111 A A 0.0000
112 L A 0.0000
113 L A -0.9455
114 A A -1.0779
115 H A 0.0000
116 E A -2.0180
117 I A 0.0000
118 G A -0.9279
119 C A -0.7559
120 G A -0.9383
121 S A -1.1827
122 K A -1.6007
123 V A 0.0000
124 T A 0.0000
125 T A 0.0000
126 H A -0.8606
127 P A -0.5308
128 L A 0.2785
129 A A 0.0000
130 K A -2.3347
131 D A -3.2088
132 K A -3.0246
133 M A 0.0000
134 M A -2.3613
135 N A -2.9135
136 G A -1.9617
137 G A -1.6950
138 H A -1.8328
139 Y A 0.0000
140 T A -0.6575
141 Y A -1.1651
142 S A 0.0000
143 E A -3.0007
144 N A -3.0760
145 R A -3.1210
146 V A -1.8530
147 E A 0.0000
148 K A -2.0051
149 D A -1.9865
150 G A -1.3911
151 L A -0.8031
152 I A 0.0000
153 L A 0.0000
154 T A 0.0000
155 S A 0.0000
156 R A -1.4940
157 G A 0.0000
158 P A -0.2772
159 G A -0.7368
160 T A 0.0000
161 S A 0.0000
162 F A 0.0859
163 E A -1.1872
164 F A 0.0000
165 A A 0.0000
166 L A 0.0000
167 A A -0.9009
168 I A 0.0000
169 V A 0.0000
170 E A -1.8528
171 A A -1.0259
172 L A -0.9477
173 N A -1.5653
174 G A -1.9877
175 K A -3.0568
176 E A -3.1175
177 V A -2.0817
178 A A -2.1366
179 A A -2.0106
180 Q A -2.2163
181 V A 0.0000
182 K A -1.1014
183 A A -0.0653
184 P A 0.1999
185 L A 1.1346
186 V A 2.3968
187 L A 2.2413
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 -0.8042 2.8408 View CSV PDB
4.5 -0.8837 2.8437 View CSV PDB
5.0 -0.979 2.8522 View CSV PDB
5.5 -1.0709 2.8726 View CSV PDB
6.0 -1.1382 2.91 View CSV PDB
6.5 -1.1657 2.9611 View CSV PDB
7.0 -1.1547 3.0194 View CSV PDB
7.5 -1.119 3.0802 View CSV PDB
8.0 -1.0706 3.1418 View CSV PDB
8.5 -1.0132 3.2032 View CSV PDB
9.0 -0.9452 3.2632 View CSV PDB