Project name: 4856

Status: done

Started: 2026-02-09 03:58:09
Chain sequence(s) A: SAANKEVQEELECMIKAIEEKLQEAIEQVKKGLEEMIKEIGDMLECKAPAEQILAKAEEMACEILDMVEKLANEILKLAREMANKILDKVECQGVNNEEVKEMLECMIKEIEEMLNEAIQKVKEMLQKMIEEIGKMLECKAPASEILAKAKEMACEILKMVEELAQKILEKAREMAKKILEKVECQGKKDA
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:11:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/877d5a1b2655f44/tmp/folded.pdb                (00:11:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:12)
Show buried residues
Minimal score value
-4.3025
Maximal score value
0.0
Average score
-2.0181
Total score value
-385.4488
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 -1.2714
2 A A -1.1162
3 A A -1.6251
4 N A -2.3608
5 K A -3.2861
6 E A -3.6451
7 V A 0.0000
8 Q A -3.2196
9 E A -3.4916
10 E A -2.6363
11 L A 0.0000
12 E A -2.8193
13 C A -1.5230
14 M A 0.0000
15 I A 0.0000
16 K A -3.1280
17 A A -2.1826
18 I A 0.0000
19 E A -3.6637
20 E A -3.9466
21 K A -3.1524
22 L A 0.0000
23 Q A -3.7224
24 E A -3.2465
25 A A -2.7666
26 I A 0.0000
27 E A -3.0434
28 Q A -2.3700
29 V A 0.0000
30 K A -2.8735
31 K A -3.2255
32 G A -2.7421
33 L A 0.0000
34 E A -3.5708
35 E A -3.7187
36 M A 0.0000
37 I A -2.5473
38 K A -3.5825
39 E A -3.1292
40 I A 0.0000
41 G A -2.4352
42 D A -3.1309
43 M A -2.1904
44 L A 0.0000
45 E A -2.7148
46 C A -1.4516
47 K A -2.2133
48 A A -1.6912
49 P A -1.2824
50 A A -2.0461
51 E A -2.3685
52 Q A -1.8447
53 I A 0.0000
54 L A -1.5066
55 A A -1.7492
56 K A -1.9415
57 A A 0.0000
58 E A -2.6037
59 E A -2.7037
60 M A -2.2117
61 A A 0.0000
62 C A -1.7569
63 E A -2.6980
64 I A 0.0000
65 L A -1.9975
66 D A -2.8740
67 M A -2.1520
68 V A -2.0916
69 E A -3.3154
70 K A -3.2362
71 L A 0.0000
72 A A 0.0000
73 N A -2.8616
74 E A -2.7892
75 I A 0.0000
76 L A -2.4622
77 K A -2.9182
78 L A -2.1768
79 A A 0.0000
80 R A -3.9135
81 E A -3.6081
82 M A 0.0000
83 A A 0.0000
84 N A -3.6626
85 K A -3.4687
86 I A 0.0000
87 L A -2.8486
88 D A -3.2347
89 K A -2.6187
90 V A 0.0000
91 E A -3.1910
92 C A -1.5176
93 Q A -2.0009
94 G A -1.5053
95 V A -1.6262
96 N A -2.4398
97 N A 0.0000
98 E A -3.6331
99 E A -3.3926
100 V A 0.0000
101 K A -3.4557
102 E A -3.4552
103 M A -2.2155
104 L A 0.0000
105 E A -3.1128
106 C A -1.5759
107 M A 0.0000
108 I A 0.0000
109 K A -3.2615
110 E A -2.9776
111 I A 0.0000
112 E A -3.3239
113 E A -3.8873
114 M A -2.8545
115 L A 0.0000
116 N A -3.5755
117 E A -3.4301
118 A A -2.7581
119 I A -2.4734
120 Q A -2.8653
121 K A -2.6762
122 V A 0.0000
123 K A -2.8431
124 E A -3.3237
125 M A -2.5108
126 L A 0.0000
127 Q A -2.9120
128 K A -2.9736
129 M A 0.0000
130 I A 0.0000
131 E A -2.9767
132 E A -2.7781
133 I A 0.0000
134 G A 0.0000
135 K A -2.8506
136 M A -2.1410
137 L A -2.0652
138 E A -2.7214
139 C A -1.3399
140 K A -2.1137
141 A A -1.6081
142 P A -1.1047
143 A A -1.7146
144 S A -1.3685
145 E A -2.1853
146 I A 0.0000
147 L A -1.4889
148 A A -1.8028
149 K A -2.1514
150 A A 0.0000
151 K A -2.9160
152 E A -2.8111
153 M A -2.1640
154 A A 0.0000
155 C A -1.7555
156 E A -2.6704
157 I A 0.0000
158 L A -1.9227
159 K A -3.0823
160 M A -2.3282
161 V A -2.2818
162 E A -4.0024
163 E A -3.6050
164 L A 0.0000
165 A A 0.0000
166 Q A -3.4016
167 K A -3.1476
168 I A 0.0000
169 L A -3.0220
170 E A -3.6588
171 K A -3.2199
172 A A 0.0000
173 R A -4.3025
174 E A -3.7121
175 M A -2.6040
176 A A 0.0000
177 K A -3.7852
178 K A -3.1015
179 I A 0.0000
180 L A -2.2030
181 E A -3.0186
182 K A -2.2162
183 V A -1.7490
184 E A -2.6209
185 C A -2.2148
186 Q A -2.3429
187 G A -2.6641
188 K A -3.4870
189 K A -3.6382
190 D A -3.2339
191 A A -2.0102
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 -1.6992 0.8244 View CSV PDB
4.5 -1.863 0.6772 View CSV PDB
5.0 -2.0991 0.4437 View CSV PDB
5.5 -2.3595 0.291 View CSV PDB
6.0 -2.5811 0.2114 View CSV PDB
6.5 -2.7106 0.2057 View CSV PDB
7.0 -2.7266 0.2703 View CSV PDB
7.5 -2.6496 0.3751 View CSV PDB
8.0 -2.5202 0.4961 View CSV PDB
8.5 -2.3679 0.6224 View CSV PDB
9.0 -2.2051 0.7495 View CSV PDB