Project name: 2524

Status: done

Started: 2026-02-09 03:57:14
Chain sequence(s) A: DSGNKEVEQMLKCMIEEIKKMLEEAIKKVEEMLKKMIEEIKKMLECGEPSEKILEKAEKMACEILEMVIELAKKILEKAREMANEILDKVECLGVNNEEVKEMLECMIKEIEKMLKEAIKKVEEMLKKMIEEIKKMLECGEPSEKILKKAEEMACKILEMVKELAEEILKKAEEMAKKILEKVKCLGEKKK
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                                          (00:15:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cd21930d2867eb6/tmp/folded.pdb                (00:15:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:03)
Show buried residues
Minimal score value
-4.5701
Maximal score value
0.0
Average score
-2.1565
Total score value
-411.8875
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 D A -2.8965
2 S A -1.8921
3 G A -1.7581
4 N A -2.7020
5 K A -3.4860
6 E A -3.1146
7 V A 0.0000
8 E A -3.1827
9 Q A -2.7269
10 M A -2.0477
11 L A 0.0000
12 K A -3.0027
13 C A -1.5584
14 M A 0.0000
15 I A 0.0000
16 E A -2.7835
17 E A -2.6861
18 I A 0.0000
19 K A -3.0705
20 K A -3.3363
21 M A -2.6275
22 L A 0.0000
23 E A -3.6806
24 E A -3.2121
25 A A -2.4224
26 I A -2.6779
27 K A -3.5695
28 K A -2.9406
29 V A 0.0000
30 E A -3.3803
31 E A -3.8739
32 M A -2.9776
33 L A 0.0000
34 K A -4.0986
35 K A -3.7953
36 M A 0.0000
37 I A 0.0000
38 E A -3.4943
39 E A -3.0070
40 I A 0.0000
41 K A -3.0065
42 K A -3.0526
43 M A 0.0000
44 L A -2.0536
45 E A -2.6571
46 C A -1.0698
47 G A -1.2792
48 E A -1.7023
49 P A -1.3865
50 S A -2.3483
51 E A -3.3607
52 K A -3.1074
53 I A 0.0000
54 L A -2.8626
55 E A -3.7638
56 K A -2.8951
57 A A 0.0000
58 E A -3.5104
59 K A -3.0696
60 M A -2.3913
61 A A 0.0000
62 C A -1.9426
63 E A -2.5012
64 I A 0.0000
65 L A -1.5413
66 E A -2.2752
67 M A -1.5184
68 V A -1.0423
69 I A -1.6277
70 E A -2.3969
71 L A -1.9615
72 A A 0.0000
73 K A -3.4989
74 K A -3.5009
75 I A 0.0000
76 L A -3.3214
77 E A -4.1907
78 K A -3.7074
79 A A 0.0000
80 R A -4.5701
81 E A -4.2504
82 M A -3.0488
83 A A 0.0000
84 N A -4.0776
85 E A -3.9069
86 I A 0.0000
87 L A -2.8888
88 D A -3.1919
89 K A -2.1008
90 V A 0.0000
91 E A -2.3872
92 C A -0.4129
93 L A -0.0456
94 G A -0.7279
95 V A -1.2957
96 N A -2.2804
97 N A 0.0000
98 E A -3.8771
99 E A -3.6586
100 V A 0.0000
101 K A -4.1078
102 E A -3.6418
103 M A -2.3620
104 L A 0.0000
105 E A -2.8339
106 C A -1.6036
107 M A 0.0000
108 I A 0.0000
109 K A -2.7283
110 E A -2.5335
111 I A 0.0000
112 E A -3.1979
113 K A -3.4544
114 M A -2.6608
115 L A 0.0000
116 K A -3.2342
117 E A -3.2081
118 A A -2.3049
119 I A -2.2342
120 K A -3.3484
121 K A -2.8958
122 V A 0.0000
123 E A -3.3753
124 E A -3.8520
125 M A -2.8372
126 L A 0.0000
127 K A -3.9665
128 K A -3.7989
129 M A 0.0000
130 I A 0.0000
131 E A -3.5057
132 E A -3.0420
133 I A 0.0000
134 K A -3.0872
135 K A -2.9944
136 M A 0.0000
137 L A -2.0818
138 E A -2.6448
139 C A -1.0788
140 G A -1.3217
141 E A -1.8118
142 P A -1.5414
143 S A -2.4278
144 E A -3.4093
145 K A -3.2543
146 I A 0.0000
147 L A -2.9693
148 K A -3.9285
149 K A -3.2035
150 A A 0.0000
151 E A -3.9184
152 E A -3.3405
153 M A -2.3589
154 A A 0.0000
155 C A -1.8057
156 K A -1.9842
157 I A 0.0000
158 L A -1.8137
159 E A -2.6938
160 M A -2.0073
161 V A -1.9299
162 K A -3.6075
163 E A -3.6895
164 L A -2.7511
165 A A 0.0000
166 E A -4.2305
167 E A -3.9323
168 I A 0.0000
169 L A -3.0284
170 K A -3.7194
171 K A -3.1269
172 A A 0.0000
173 E A -3.8040
174 E A -3.4959
175 M A -2.5113
176 A A 0.0000
177 K A -3.8856
178 K A -3.1621
179 I A 0.0000
180 L A -2.4683
181 E A -2.9778
182 K A -2.0101
183 V A 0.0000
184 K A -2.4996
185 C A -1.4839
186 L A -1.9530
187 G A -2.6829
188 E A -3.9431
189 K A -3.8375
190 K A -3.8457
191 K A -3.6413
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 -2.2509 1.5573 View CSV PDB
4.5 -2.4256 1.389 View CSV PDB
5.0 -2.6678 1.1607 View CSV PDB
5.5 -2.9217 0.8996 View CSV PDB
6.0 -3.1137 0.6388 View CSV PDB
6.5 -3.1827 0.4939 View CSV PDB
7.0 -3.1136 0.3923 View CSV PDB
7.5 -2.9404 0.3286 View CSV PDB
8.0 -2.7112 0.2906 View CSV PDB
8.5 -2.4582 0.2694 View CSV PDB
9.0 -2.1966 0.2652 View CSV PDB