Project name: 13cde4f70d4a566

Status: done

Started: 2026-07-19 03:59:02
Chain sequence(s) A: DAVDVPLYIYIVDDQRRLAIATGEGLFVKDQKLNGYDVRSFPPIAVAKYNNILSFSLSSAPPLDIVDGKLAVSITSRLFITSGKLDTNSYTGSSSVDVSGATAEKTVSVRTINPIIAGQDGLSLSLSGILEVGAGLLLSGRSWPLTLDLRVSTPLAYDHTGGLSVVTRYPLDVKSAGMGVNMQVPLRLNGVDLGLAYNTQDFSIVDGYLTLNRSQRKLEELGEVVDMNATLVDLNDGGLQVLETDLSLE
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 partially or entirely disordered. Average 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                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/13cde4f70d4a566/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)
Show buried residues
Minimal score value
-4.3823
Maximal score value
3.0009
Average score
-0.0978
Total score value
-24.3415
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 -1.4974
2 A A -0.3505
3 V A 0.6480
4 D A -0.6140
5 V A 1.5756
6 P A 1.4451
7 L A 2.4494
8 Y A 2.8553
9 I A 2.6760
10 Y A 2.6142
11 I A 0.4316
12 V A -0.6081
13 D A -3.0293
14 D A -3.8148
15 Q A -3.6555
16 R A -3.3934
17 R A -2.3177
18 L A 1.1115
19 A A 1.4227
20 I A 2.5669
21 A A 1.8356
22 T A 0.5699
23 G A -0.8396
24 E A -1.7096
25 G A -0.6624
26 L A 0.8247
27 F A 0.9507
28 V A 0.4362
29 K A -2.3836
30 D A -3.3023
31 Q A -2.8519
32 K A -2.6239
33 L A -0.1367
34 N A -0.5829
35 G A -0.2020
36 Y A 0.2231
37 D A -1.6757
38 V A -0.5345
39 R A -1.2531
40 S A 0.5443
41 F A 1.5769
42 P A 0.8833
43 P A 0.8816
44 I A 1.8363
45 A A 1.3053
46 V A 0.5762
47 A A 0.2089
48 K A -1.2076
49 Y A -0.2122
50 N A -0.9870
51 N A -0.9400
52 I A 1.2829
53 L A 1.9331
54 S A 1.6568
55 F A 2.6366
56 S A 1.1938
57 L A 0.8830
58 S A 0.1079
59 S A 0.0787
60 A A -0.2127
61 P A -0.2510
62 P A 0.0160
63 L A 0.8612
64 D A 0.0236
65 I A 0.7917
66 V A 0.3154
67 D A -1.7049
68 G A -1.1777
69 K A -1.3647
70 L A 0.4776
71 A A 0.6345
72 V A 1.7550
73 S A 0.8512
74 I A 1.0264
75 T A -0.1291
76 S A -0.8797
77 R A -1.7354
78 L A 0.2300
79 F A 1.3561
80 I A 1.7396
81 T A 0.1719
82 S A -0.4270
83 G A -0.6916
84 K A -0.9937
85 L A 0.7573
86 D A -0.1270
87 T A -0.5210
88 N A -1.1144
89 S A -0.7483
90 Y A 0.2892
91 T A 0.0716
92 G A 0.1918
93 S A -0.2927
94 S A -0.6537
95 S A -0.4980
96 V A 0.1037
97 D A -0.3472
98 V A 0.0781
99 S A -0.7064
100 G A -1.5071
101 A A -1.2865
102 T A -1.3481
103 A A -1.4091
104 E A -2.5760
105 K A -2.3209
106 T A -0.6861
107 V A 1.0003
108 S A 0.2616
109 V A 0.6948
110 R A -0.6899
111 T A 0.7855
112 I A 1.5183
113 N A 0.2084
114 P A 0.8233
115 I A 1.7185
116 I A 1.9492
117 A A 0.6359
118 G A -0.8833
119 Q A -2.1460
120 D A -2.3303
121 G A -0.6397
122 L A 1.2426
123 S A 0.9544
124 L A 1.6885
125 S A 0.9453
126 L A 0.3958
127 S A -0.0619
128 G A -0.1836
129 I A 0.9591
130 L A 0.4886
131 E A -1.0258
132 V A 0.0867
133 G A -0.4209
134 A A -0.3645
135 G A -0.4631
136 L A 0.3835
137 L A 0.4578
138 L A 0.5479
139 S A -0.0615
140 G A -0.9319
141 R A -1.8361
142 S A -0.6914
143 W A 0.5346
144 P A 0.2929
145 L A 0.3654
146 T A 0.4425
147 L A 1.2681
148 D A 0.1757
149 L A 0.2556
150 R A -1.1101
151 V A -0.0287
152 S A -0.0855
153 T A 0.4101
154 P A 0.5441
155 L A 1.1764
156 A A 0.9800
157 Y A 0.7203
158 D A -0.4556
159 H A -1.2723
160 T A -0.7718
161 G A -0.5881
162 G A 0.0800
163 L A 1.7700
164 S A 1.4231
165 V A 1.8978
166 V A 2.0159
167 T A 0.7946
168 R A -0.5983
169 Y A 0.4695
170 P A 0.2530
171 L A 0.6888
172 D A 0.1742
173 V A 0.5246
174 K A -1.1349
175 S A -0.7450
176 A A -0.3255
177 G A -0.0987
178 M A 0.9744
179 G A 0.3912
180 V A 0.4567
181 N A -0.1090
182 M A 0.3017
183 Q A -0.3997
184 V A 1.0552
185 P A 0.6157
186 L A 0.4452
187 R A -0.7179
188 L A 0.3152
189 N A -0.9811
190 G A -0.4091
191 V A 0.6977
192 D A -0.8038
193 L A 0.3535
194 G A -0.0187
195 L A 0.7768
196 A A 0.2930
197 Y A 0.1335
198 N A -1.3825
199 T A -0.8931
200 Q A -2.3370
201 D A -1.8898
202 F A 0.5992
203 S A 1.1771
204 I A 3.0009
205 V A 2.3577
206 D A -0.2754
207 G A 0.5517
208 Y A 2.3205
209 L A 2.8590
210 T A 1.8269
211 L A 0.9696
212 N A -1.0311
213 R A -2.8288
214 S A -2.4909
215 Q A -3.7489
216 R A -4.3823
217 K A -3.9531
218 L A -2.1420
219 E A -3.4603
220 E A -3.6181
221 L A -1.6933
222 G A -1.8026
223 E A -1.8624
224 V A 0.5130
225 V A 0.1272
226 D A -1.2244
227 M A 0.0417
228 N A -0.8525
229 A A 0.1185
230 T A 0.5080
231 L A 1.8375
232 V A 1.0601
233 D A -1.0054
234 L A -0.5972
235 N A -2.1836
236 D A -2.5319
237 G A -1.6657
238 G A -0.3876
239 L A 1.3353
240 Q A 1.3483
241 V A 1.9375
242 L A 0.9160
243 E A -1.1240
244 T A -1.2788
245 D A -1.6542
246 L A -0.2004
247 S A -0.2210
248 L A 0.6464
249 E A -0.9729
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.3687 5.2461 View CSV PDB
4.5 0.275 5.2461 View CSV PDB
5.0 0.1635 5.2461 View CSV PDB
5.5 0.0493 5.2461 View CSV PDB
6.0 -0.0533 5.2461 View CSV PDB
6.5 -0.1352 5.2461 View CSV PDB
7.0 -0.1947 5.2461 View CSV PDB
7.5 -0.2373 5.2461 View CSV PDB
8.0 -0.2676 5.2461 View CSV PDB
8.5 -0.2845 5.2461 View CSV PDB
9.0 -0.2834 5.2461 View CSV PDB