Project name: 1be94301cb8f768

Status: done

Started: 2026-05-15 23:10:16
Chain sequence(s) A: AKGNEEVKKMLEKMIEEIKCMLEKAIEEVQKMLNEMIEEIKKMLEKGEDSECILEKAEEMAKEILNMVIKLAQEILNKAREMAKEILKKVECLGVDNEEVGKMLEKMIKEIEQMLQCAIKKVQEMLDKMIKEIKKMLEKGEDSKTILCKAKEMAKEILKMVKELAEKILAKAEEMAKKILEKVECLGKKNQ
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]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:14:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1be94301cb8f768/tmp/folded.pdb                (00:14:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:35)
Show buried residues
Minimal score value
-4.3823
Maximal score value
0.0
Average score
-2.1545
Total score value
-411.5107
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 A A -1.6648
2 K A -2.3818
3 G A -1.8327
4 N A -2.4618
5 E A -3.1234
6 E A -3.1202
7 V A 0.0000
8 K A -3.4289
9 K A -3.5278
10 M A 0.0000
11 L A 0.0000
12 E A -4.3805
13 K A -4.1090
14 M A 0.0000
15 I A -2.8060
16 E A -3.7052
17 E A -3.1786
18 I A 0.0000
19 K A -2.7621
20 C A -1.5189
21 M A -1.7976
22 L A 0.0000
23 E A -3.2084
24 K A -2.5045
25 A A -2.0656
26 I A -2.4075
27 E A -3.4675
28 E A -2.7677
29 V A 0.0000
30 Q A -3.0477
31 K A -3.2883
32 M A -2.5015
33 L A 0.0000
34 N A -3.0487
35 E A -3.2850
36 M A 0.0000
37 I A 0.0000
38 E A -3.0804
39 E A -2.8720
40 I A 0.0000
41 K A -3.0984
42 K A -3.3934
43 M A 0.0000
44 L A -3.2344
45 E A -3.7501
46 K A -3.7105
47 G A -3.0187
48 E A -3.2753
49 D A -3.0684
50 S A -2.8978
51 E A -3.3432
52 C A -2.3766
53 I A 0.0000
54 L A 0.0000
55 E A -3.4224
56 K A -3.0324
57 A A 0.0000
58 E A -3.7965
59 E A -4.0637
60 M A -3.1627
61 A A 0.0000
62 K A -3.7992
63 E A -3.2365
64 I A 0.0000
65 L A -1.6612
66 N A -1.7287
67 M A -1.2372
68 V A -0.8406
69 I A -0.8178
70 K A -1.9690
71 L A -1.4695
72 A A 0.0000
73 Q A -2.5848
74 E A -2.8601
75 I A 0.0000
76 L A -2.7365
77 N A -2.8120
78 K A -3.1102
79 A A 0.0000
80 R A -4.3823
81 E A -3.9910
82 M A -3.2093
83 A A 0.0000
84 K A -4.1904
85 E A -3.8087
86 I A 0.0000
87 L A -2.6410
88 K A -3.1489
89 K A -2.2426
90 V A 0.0000
91 E A -2.9651
92 C A -0.8214
93 L A -0.7854
94 G A -1.3187
95 V A 0.0000
96 D A -3.1838
97 N A -3.2037
98 E A -3.5284
99 E A -3.1101
100 V A 0.0000
101 G A -3.0528
102 K A -3.1867
103 M A -2.6346
104 L A 0.0000
105 E A -4.2121
106 K A -3.8207
107 M A 0.0000
108 I A 0.0000
109 K A -4.1264
110 E A -3.2362
111 I A 0.0000
112 E A -3.3591
113 Q A -2.6833
114 M A -1.8378
115 L A 0.0000
116 Q A -1.7874
117 C A -1.2474
118 A A -1.2931
119 I A -1.0826
120 K A -2.2630
121 K A -2.0739
122 V A 0.0000
123 Q A -2.5374
124 E A -2.7910
125 M A -2.2298
126 L A 0.0000
127 D A -2.9696
128 K A -2.9744
129 M A 0.0000
130 I A 0.0000
131 K A -3.6113
132 E A -3.5243
133 I A 0.0000
134 K A -3.8524
135 K A -4.1273
136 M A 0.0000
137 L A -3.6154
138 E A -4.0422
139 K A -3.8488
140 G A -3.1029
141 E A -3.3472
142 D A -3.0514
143 S A -2.5429
144 K A -2.5564
145 T A -1.7002
146 I A 0.0000
147 L A -1.4681
148 C A -0.9962
149 K A -2.1830
150 A A 0.0000
151 K A -2.8815
152 E A -3.4653
153 M A -2.9347
154 A A 0.0000
155 K A -4.1205
156 E A -3.7949
157 I A 0.0000
158 L A -2.7775
159 K A -3.3285
160 M A -2.4403
161 V A -2.1442
162 K A -3.4404
163 E A -3.3801
164 L A -2.1728
165 A A 0.0000
166 E A -3.6099
167 K A -2.9579
168 I A 0.0000
169 L A -2.1242
170 A A -1.9801
171 K A -2.2524
172 A A 0.0000
173 E A -3.0392
174 E A -3.1537
175 M A -2.5125
176 A A 0.0000
177 K A -3.7872
178 K A -3.0565
179 I A 0.0000
180 L A -2.2237
181 E A -2.9887
182 K A -2.0644
183 V A 0.0000
184 E A -2.4521
185 C A -1.7217
186 L A -2.4145
187 G A -2.7711
188 K A -3.3964
189 K A -3.4930
190 N A -3.4057
191 Q A -2.8731
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 -2.2896 0.5091 View CSV PDB
4.5 -2.4477 0.378 View CSV PDB
5.0 -2.6636 0.1808 View CSV PDB
5.5 -2.8893 0.0 View CSV PDB
6.0 -3.0593 0.0 View CSV PDB
6.5 -3.1167 0.0 View CSV PDB
7.0 -3.0462 0.0 View CSV PDB
7.5 -2.8788 0.0 View CSV PDB
8.0 -2.658 0.0 View CSV PDB
8.5 -2.4122 0.1635 View CSV PDB
9.0 -2.155 0.5593 View CSV PDB