Project name: b55eba10b3723b8

Status: done

Started: 2026-07-17 12:13:11
Chain sequence(s) C: FKVSLPLRTNYLYGKIKKTLPELYAFTICLWLRSSASPGIGTPFSYAVPGQANEIVLIEWGNNPIELLINDKVAQLPLFVSDGKWHHICITWTTRDGMWEAFQDGEKLGTGENLAPWHPIKPGGVLILGQEQDTVGGRFDATQAFVGELSQFNIWDRVLRAQEIINIANCSTNMPGNIIPWVDNNVDVFGGASKWPVETCEERLL
input PDB
Selected Chain(s) C
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with C chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b55eba10b3723b8/tmp/folded.pdb                (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:42)
Show buried residues
Minimal score value
-3.2408
Maximal score value
1.7096
Average score
-0.6055
Total score value
-124.1251
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
4 F C 0.2303
5 K C -0.1103
6 V C 0.0000
7 S C -0.0075
8 L C 0.0000
9 P C 0.1871
10 L C 0.9195
11 R C -0.2071
12 T C 0.0000
13 N C -1.1686
14 Y C 0.3518
15 L C 0.0000
16 Y C 0.2192
17 G C 0.0000
18 K C -1.1487
19 I C 0.0000
20 K C -3.0110
21 K C -2.3526
22 T C -1.3785
23 L C 0.0000
24 P C -1.3683
25 E C -1.9360
26 L C 0.0000
27 Y C 0.0086
28 A C -0.4231
29 F C 0.0000
30 T C 0.0000
31 I C 0.0000
32 C C 0.0000
33 L C 0.0000
34 W C 0.0000
35 L C 0.0000
36 R C -1.7656
37 S C 0.0000
38 S C -0.9011
39 A C -0.5124
40 S C -0.8871
41 P C -0.9980
42 G C 0.0000
43 I C 0.0000
44 G C 0.0000
45 T C 0.0000
46 P C 0.0000
47 F C 0.0000
48 S C 0.0000
49 Y C 0.0000
50 A C 0.0000
51 V C 0.0000
52 P C -0.5632
53 G C -0.7931
54 Q C -1.2277
55 A C -1.2701
56 N C -1.3949
57 E C 0.0000
58 I C 0.0000
59 V C 0.0000
60 L C 0.0000
61 I C 0.0000
62 E C -0.7868
63 W C -0.2082
64 G C -0.9825
65 N C -1.9625
66 N C -2.0856
67 P C -1.2448
68 I C 0.0000
69 E C -0.8902
70 L C 0.0000
71 L C 0.0000
72 I C 0.0000
73 N C -1.4482
74 D C -1.8690
75 K C -1.4866
76 V C 0.0906
77 A C -0.7824
78 Q C -1.2550
79 L C 0.0000
80 P C -0.0037
81 L C 0.0000
82 F C 1.7096
83 V C 0.0000
84 S C -0.8151
85 D C -1.7414
86 G C -2.0376
87 K C -2.0160
88 W C 0.0000
89 H C -0.6294
90 H C 0.0000
91 I C 0.0000
92 C C 0.0000
93 I C 0.0000
94 T C 0.0000
95 W C 0.0000
96 T C -1.0258
97 T C 0.0000
98 R C -2.5766
99 D C -3.2408
100 G C 0.0000
101 M C -1.9951
102 W C 0.0000
103 E C -0.6271
104 A C 0.0000
105 F C 0.0000
106 Q C -0.9860
107 D C -1.5389
108 G C 0.0000
109 E C -2.6669
110 K C -2.2806
111 L C -0.5589
112 G C -0.5867
113 T C -0.7181
114 G C -1.6322
115 E C -3.1362
116 N C -2.7833
117 L C 0.0000
118 A C 0.0000
119 P C -1.5047
120 W C 0.0796
121 H C -0.1666
122 P C -0.4636
123 I C 0.0000
124 K C -1.8394
125 P C -1.5227
126 G C -1.1181
127 G C 0.0000
128 V C -0.3246
129 L C 0.0000
130 I C 0.0000
131 L C 0.0000
132 G C 0.0000
133 Q C 0.0000
134 E C -1.1801
135 Q C 0.0000
136 D C -2.5285
137 T C -1.2920
138 V C -0.2283
139 G C -0.4694
140 G C -1.3011
141 R C -2.5941
142 F C -1.7219
143 D C -1.7225
144 A C -0.8690
145 T C -0.5089
146 Q C 0.0000
147 A C 0.0000
148 F C 0.0000
149 V C 0.0894
150 G C -0.3257
151 E C -0.4849
152 L C 0.0000
153 S C 0.0000
154 Q C -0.2921
155 F C 0.0000
156 N C 0.0000
157 I C 0.0000
158 W C 0.0000
159 D C -1.3959
160 R C -1.1642
161 V C -0.5159
162 L C 0.0000
163 R C -2.1572
164 A C -1.9069
165 Q C -1.9411
166 E C -1.3706
167 I C 0.0000
168 I C -1.2958
169 N C -1.1334
170 I C -0.8257
171 A C 0.0000
172 N C -1.7168
173 C C -1.0238
174 S C -0.8291
175 T C -0.8272
176 N C -1.2604
177 M C -0.3718
178 P C -0.5093
179 G C 0.0000
180 N C -1.4367
181 I C -0.9794
182 I C 0.0000
183 P C -0.6328
184 W C 0.0000
185 V C -0.4829
186 D C -2.3265
187 N C -2.4979
188 N C 0.0000
189 V C 0.0000
190 D C -1.5052
191 V C -0.0037
192 F C 0.5315
193 G C -0.0270
194 G C -0.0697
195 A C 0.0000
196 S C -0.1449
197 K C -0.2175
198 W C 0.8819
199 P C 0.3780
200 V C 0.0802
201 E C -0.8431
202 T C -1.0738
203 C C -1.0967
204 E C -1.9618
205 E C -1.6697
206 R C 0.0000
207 L C 0.7361
208 L C 1.0772
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 -0.1559 4.3004 View CSV PDB
4.5 -0.2094 4.2484 View CSV PDB
5.0 -0.2768 4.1968 View CSV PDB
5.5 -0.3481 4.1465 View CSV PDB
6.0 -0.412 4.097 View CSV PDB
6.5 -0.4584 4.0474 View CSV PDB
7.0 -0.4833 3.999 View CSV PDB
7.5 -0.4922 3.9891 View CSV PDB
8.0 -0.4915 4.0723 View CSV PDB
8.5 -0.4837 4.1585 View CSV PDB
9.0 -0.4684 4.2454 View CSV PDB