Project name: 3edf36efaebcf76

Status: done

Started: 2026-05-07 19:12:57
Chain sequence(s) A: DILIVNATDVDEMLKQVEILRRLGAKQIAVVSDDWRILQEALKKGGDILIVNATDVDEMLKQVEILRRLGAKQIAVVSDDWRILQEALKKGGDILIVNATDVDEMLKQVEILRRLGAKQIAVVSDDWRILQEALKKGGDILIVNATDVDEMLKQVEILRRLGAKQIAVVSDDWRILQEALKK
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]                                                (00:00:13)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:13)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:13)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:13)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3edf36efaebcf76/tmp/folded.pdb                (00:07:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:10)
Show buried residues
Minimal score value
-3.7864
Maximal score value
0.0
Average score
-1.3572
Total score value
-247.0151
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
2 D A -2.0999
3 I A 0.0000
4 L A 0.0000
5 I A 0.0000
6 V A 0.0000
7 N A -1.4958
8 A A -1.6700
9 T A -1.6906
10 D A -2.2183
11 V A -1.5973
12 D A -2.6111
13 E A -2.8412
14 M A 0.0000
15 L A -1.7782
16 K A -2.2411
17 Q A 0.0000
18 V A 0.0000
19 E A -2.0466
20 I A -1.1456
21 L A 0.0000
22 R A -2.9069
23 R A -2.4310
24 L A -0.9904
25 G A -1.4797
26 A A -2.0105
27 K A -2.5902
28 Q A -1.9013
29 I A 0.0000
30 A A 0.0000
31 V A 0.0000
32 V A -0.5217
33 S A -1.4323
34 D A -2.2606
35 D A -1.6151
36 W A -1.5626
37 R A -2.1651
38 I A -1.4055
39 L A 0.0000
40 Q A -1.6967
41 E A -2.1938
42 A A 0.0000
43 L A -1.4537
44 K A -2.5234
45 K A -2.4167
46 G A -1.6923
47 G A 0.0000
48 D A -1.7881
49 I A 0.0000
50 L A 0.0000
51 I A 0.0000
52 V A 0.0000
53 N A -1.3320
54 A A -1.6211
55 T A -1.8836
56 D A -2.5810
57 V A -2.2501
58 D A -3.1680
59 E A -3.1099
60 M A 0.0000
61 L A -2.3743
62 K A -2.4301
63 Q A 0.0000
64 V A 0.0000
65 E A -2.3552
66 I A -1.6977
67 L A 0.0000
68 R A -3.1562
69 R A -2.6751
70 L A -1.0779
71 G A -1.6020
72 A A 0.0000
73 K A -2.5883
74 Q A -1.8866
75 I A 0.0000
76 A A 0.0000
77 V A 0.0000
78 V A -0.5588
79 S A -1.3892
80 D A -2.5413
81 D A -1.7354
82 W A -1.5806
83 R A -2.1712
84 I A -1.8861
85 L A 0.0000
86 Q A -1.5917
87 E A -2.3306
88 A A 0.0000
89 L A -1.7823
90 K A -2.3146
91 K A -2.2559
92 G A -1.7895
93 G A 0.0000
94 D A -1.8002
95 I A 0.0000
96 L A 0.0000
97 I A 0.0000
98 V A 0.0000
99 N A -1.7018
100 A A -1.9228
101 T A -1.9883
102 D A -2.7111
103 V A -2.4639
104 D A -3.4197
105 E A -3.7864
106 M A 0.0000
107 L A -2.5002
108 K A -2.7001
109 Q A 0.0000
110 V A 0.0000
111 E A -2.0059
112 I A -1.0847
113 L A 0.0000
114 R A -1.9497
115 R A -2.0681
116 L A -0.8008
117 G A -1.2374
118 A A 0.0000
119 K A -2.4996
120 Q A -1.9281
121 I A 0.0000
122 A A 0.0000
123 V A 0.0000
124 V A -0.5828
125 S A -1.6398
126 D A -2.4717
127 D A -1.7610
128 W A -1.6796
129 R A -2.3899
130 I A 0.0000
131 L A 0.0000
132 Q A -1.8865
133 E A -2.8046
134 A A 0.0000
135 L A -1.8906
136 K A -2.8408
137 K A -2.9838
138 G A -1.9588
139 G A 0.0000
140 D A -1.6976
141 I A 0.0000
142 L A 0.0000
143 I A 0.0000
144 V A 0.0000
145 N A -1.6098
146 A A -1.6806
147 T A -1.6742
148 D A -2.0451
149 V A -1.9731
150 D A -2.8504
151 E A -2.8711
152 M A 0.0000
153 L A -1.9761
154 K A -2.2739
155 Q A 0.0000
156 V A 0.0000
157 E A -2.2140
158 I A -1.3004
159 L A 0.0000
160 R A -2.4806
161 R A -2.2748
162 L A -0.8838
163 G A -1.4609
164 A A 0.0000
165 K A -2.6676
166 Q A -2.2481
167 I A 0.0000
168 A A 0.0000
169 V A 0.0000
170 V A 0.0000
171 S A -1.5448
172 D A -2.3819
173 D A -1.8464
174 W A -1.3337
175 R A -2.1528
176 I A -1.5902
177 L A 0.0000
178 Q A -1.5033
179 E A -2.2246
180 A A -1.5810
181 L A -1.6058
182 K A -2.5715
183 K A -2.8487
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 -1.4046 0.2222 View CSV PDB
4.5 -1.5343 0.0 View CSV PDB
5.0 -1.6857 0.0 View CSV PDB
5.5 -1.8378 0.0 View CSV PDB
6.0 -1.9681 0.0 View CSV PDB
6.5 -2.0583 0.0 View CSV PDB
7.0 -2.1062 0.0 View CSV PDB
7.5 -2.124 0.0 View CSV PDB
8.0 -2.1218 0.0 View CSV PDB
8.5 -2.0989 0.0 View CSV PDB
9.0 -2.0493 0.0 View CSV PDB