Project name: 3596

Status: done

Started: 2026-02-09 03:57:51
Chain sequence(s) A: SEGNKEVADMLECMIEEIKRMLEEAIKKVEEMLEKMIKEIGEMLDCGEESSKILKKAEEMACKILDMVIKLAKEILEKAKEMAEEILKKVECLGVDNKEVGEMLECMIEEIEKMLKEAIKKVEEMLKKMIDEIGKMLDCGEESEKILEKAKEMACEILEMVKELAEEILEKAKEMAKKILEKVECLGKKNK
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                                          (00:13:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b70854b819b4ae6/tmp/folded.pdb                (00:13:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:32)
Show buried residues
Minimal score value
-4.3377
Maximal score value
0.0
Average score
-2.2144
Total score value
-422.9517
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 S A -1.9857
2 E A -2.8136
3 G A -2.0373
4 N A -2.3775
5 K A -3.3004
6 E A -3.0529
7 V A 0.0000
8 A A -2.4147
9 D A -2.1029
10 M A -1.6067
11 L A 0.0000
12 E A -2.7437
13 C A -1.1834
14 M A 0.0000
15 I A 0.0000
16 E A -3.0837
17 E A -2.8034
18 I A 0.0000
19 K A -3.2080
20 R A -3.8045
21 M A -2.9708
22 L A 0.0000
23 E A -4.1713
24 E A -3.7483
25 A A -2.6875
26 I A -2.9764
27 K A -3.8736
28 K A -3.2127
29 V A 0.0000
30 E A -3.7844
31 E A -4.0005
32 M A -2.9675
33 L A 0.0000
34 E A -4.2025
35 K A -3.7549
36 M A 0.0000
37 I A 0.0000
38 K A -3.6393
39 E A -3.1607
40 I A 0.0000
41 G A -2.7088
42 E A -3.0712
43 M A -2.4146
44 L A -2.4007
45 D A -2.5549
46 C A -1.2253
47 G A -1.6839
48 E A -2.4415
49 E A -2.5741
50 S A -2.3570
51 S A -2.0227
52 K A -2.8779
53 I A 0.0000
54 L A -2.2900
55 K A -3.3421
56 K A -2.8292
57 A A 0.0000
58 E A -3.7841
59 E A -3.2185
60 M A -2.2787
61 A A 0.0000
62 C A -1.5951
63 K A -1.7642
64 I A 0.0000
65 L A -1.1526
66 D A -1.8298
67 M A -1.1755
68 V A -0.8998
69 I A -1.2664
70 K A -2.2299
71 L A -1.9274
72 A A 0.0000
73 K A -3.4639
74 E A -3.5747
75 I A 0.0000
76 L A -2.9843
77 E A -3.9857
78 K A -3.5274
79 A A 0.0000
80 K A -4.2506
81 E A -4.1238
82 M A -2.9372
83 A A 0.0000
84 E A -4.2538
85 E A -4.0175
86 I A 0.0000
87 L A -2.5834
88 K A -3.2104
89 K A -2.3078
90 V A 0.0000
91 E A -2.9049
92 C A -0.7505
93 L A -0.5899
94 G A -1.2183
95 V A 0.0000
96 D A -3.1059
97 N A -3.1561
98 K A -3.5204
99 E A -3.3694
100 V A 0.0000
101 G A 0.0000
102 E A -2.9490
103 M A -1.9945
104 L A 0.0000
105 E A -3.0571
106 C A -1.3903
107 M A 0.0000
108 I A -2.2341
109 E A -2.9596
110 E A -2.6095
111 I A 0.0000
112 E A -2.8935
113 K A -3.2906
114 M A -2.7495
115 L A 0.0000
116 K A -3.3776
117 E A -3.6173
118 A A -2.4783
119 I A -2.2857
120 K A -3.4648
121 K A -3.0849
122 V A 0.0000
123 E A -3.3498
124 E A -3.8272
125 M A -3.0128
126 L A 0.0000
127 K A -4.1487
128 K A -3.8392
129 M A 0.0000
130 I A -3.0099
131 D A -3.6742
132 E A -3.1036
133 I A 0.0000
134 G A -2.3511
135 K A -2.9090
136 M A -2.2736
137 L A -2.0874
138 D A -2.2872
139 C A -1.1669
140 G A -1.6454
141 E A -2.6243
142 E A -3.0605
143 S A -3.1389
144 E A -3.7891
145 K A -3.6458
146 I A 0.0000
147 L A -2.8885
148 E A -3.8054
149 K A -3.0702
150 A A 0.0000
151 K A -3.4700
152 E A -3.2229
153 M A -2.4373
154 A A 0.0000
155 C A -1.9409
156 E A -2.6440
157 I A 0.0000
158 L A -2.1097
159 E A -2.9507
160 M A -2.2059
161 V A -2.2521
162 K A -3.6186
163 E A -3.6664
164 L A -2.8647
165 A A 0.0000
166 E A -4.3377
167 E A -4.1251
168 I A 0.0000
169 L A -3.2911
170 E A -4.1009
171 K A -3.6114
172 A A 0.0000
173 K A -4.0866
174 E A -3.8788
175 M A -2.6366
176 A A 0.0000
177 K A -3.8491
178 K A -3.2718
179 I A 0.0000
180 L A -2.1185
181 E A -2.8915
182 K A -2.0945
183 V A 0.0000
184 E A -2.1128
185 C A -1.5649
186 L A 0.0000
187 G A -2.7986
188 K A -3.5101
189 K A -3.6232
190 N A -3.6933
191 K A -3.4064
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 -2.0099 1.4927 View CSV PDB
4.5 -2.2255 1.1846 View CSV PDB
5.0 -2.5234 0.7889 View CSV PDB
5.5 -2.841 0.3568 View CSV PDB
6.0 -3.1013 0.0 View CSV PDB
6.5 -3.2384 0.0 View CSV PDB
7.0 -3.2314 0.0 View CSV PDB
7.5 -3.1152 0.0 View CSV PDB
8.0 -2.9422 0.0 View CSV PDB
8.5 -2.7447 0.0 View CSV PDB
9.0 -2.5347 0.0923 View CSV PDB