Project name: 9f09ede920ebd2b

Status: done

Started: 2026-02-06 14:50:18
Chain sequence(s) A: MSAEAMNMNMNQDAVFIPPPEGEQYERKEKQEIQQTSYLQSQVKVPLVNLPAPFFSTSFSAQEILGEGFQASISRISAVSEELSSIEIPELAEEARRDFAAKTREQEMLSANYQKEVERKTEAYRKQQEVEADKIRKELEKQHLRDVEFRKDIVEMAIENQKKMIDVESRYAKKDMDRERVKVRMMLEQQKFHSDIQVNLDSSAAGTETGGQVVSESQKFTERNRQIKQ
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 partially or entirely disordered. Average 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                                          (00:07:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9f09ede920ebd2b/tmp/folded.pdb                (00:07:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:59)
Show buried residues
Minimal score value
-5.5616
Maximal score value
3.4221
Average score
-1.4308
Total score value
-327.6603
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 M A 0.7560
2 S A -0.1357
3 A A -0.5252
4 E A -1.6175
5 A A -0.4676
6 M A 0.1821
7 N A -0.7157
8 M A 0.2914
9 N A -1.0222
10 M A -0.6976
11 N A -2.0457
12 Q A -2.2579
13 D A -1.6588
14 A A 0.3498
15 V A 2.5565
16 F A 3.4221
17 I A 3.2702
18 P A 1.0204
19 P A -0.6615
20 P A -1.7898
21 E A -3.0560
22 G A -2.8987
23 E A -4.0284
24 Q A -3.9441
25 Y A -3.0890
26 E A -4.9829
27 R A -5.5616
28 K A -4.9820
29 E A -4.9274
30 K A -4.7571
31 Q A -4.4663
32 E A -3.8537
33 I A -1.3336
34 Q A -2.3538
35 Q A -2.0335
36 T A -0.3257
37 S A 0.1007
38 Y A 1.3916
39 L A 1.2796
40 Q A -0.2627
41 S A -0.3854
42 Q A -0.8210
43 V A 0.6285
44 K A -0.1872
45 V A 1.9133
46 P A 1.4599
47 L A 2.3480
48 V A 2.5753
49 N A 0.7251
50 L A 1.5780
51 P A 0.6858
52 A A 0.8130
53 P A 1.4156
54 F A 2.6577
55 F A 2.8686
56 S A 1.5518
57 T A 0.9085
58 S A 0.7219
59 F A 1.4784
60 S A 0.2024
61 A A 0.2789
62 Q A -1.1526
63 E A -1.1461
64 I A 1.1771
65 L A 1.0868
66 G A -0.5845
67 E A -1.7357
68 G A -0.5260
69 F A 0.8408
70 Q A -0.3375
71 A A 0.3756
72 S A 0.5968
73 I A 1.4217
74 S A 0.3236
75 R A -0.5236
76 I A 1.5115
77 S A 0.6834
78 A A 0.8107
79 V A 1.1920
80 S A -0.3369
81 E A -1.8034
82 E A -1.8802
83 L A 0.1617
84 S A -0.0611
85 S A 0.5118
86 I A 1.5269
87 E A -0.2587
88 I A 0.6520
89 P A -0.8389
90 E A -2.2166
91 L A -0.9700
92 A A -2.1563
93 E A -3.4456
94 E A -3.7273
95 A A -2.4680
96 R A -3.5960
97 R A -3.6650
98 D A -2.8500
99 F A -1.2177
100 A A -2.0475
101 A A -2.7245
102 K A -3.4993
103 T A -2.8495
104 R A -3.8201
105 E A -3.7745
106 Q A -3.5900
107 E A -3.3190
108 M A -1.7385
109 L A -0.7068
110 S A -1.3801
111 A A -1.2996
112 N A -1.6559
113 Y A -0.6208
114 Q A -2.1148
115 K A -3.3064
116 E A -3.5092
117 V A -1.9498
118 E A -3.9618
119 R A -4.5494
120 K A -3.9473
121 T A -3.2105
122 E A -4.3054
123 A A -3.0893
124 Y A -2.2441
125 R A -4.0908
126 K A -3.9628
127 Q A -3.0417
128 Q A -3.4613
129 E A -3.4703
130 V A -1.9804
131 E A -3.0411
132 A A -2.7180
133 D A -3.2354
134 K A -3.4319
135 I A -1.7398
136 R A -3.5669
137 K A -4.5436
138 E A -3.7662
139 L A -2.3909
140 E A -3.9986
141 K A -3.5418
142 Q A -3.7431
143 H A -2.7971
144 L A -1.8380
145 R A -3.1735
146 D A -3.0469
147 V A -1.5266
148 E A -2.6361
149 F A -1.1959
150 R A -2.3070
151 K A -2.9972
152 D A -2.2186
153 I A -0.1312
154 V A -0.1240
155 E A -1.6426
156 M A -0.7622
157 A A -0.5432
158 I A -0.6525
159 E A -2.3950
160 N A -2.3147
161 Q A -2.1948
162 K A -3.1038
163 K A -3.1229
164 M A -1.4554
165 I A -1.1968
166 D A -2.4682
167 V A -1.1548
168 E A -2.1264
169 S A -2.2087
170 R A -2.6935
171 Y A -1.3387
172 A A -2.0984
173 K A -3.4537
174 K A -3.4158
175 D A -3.5294
176 M A -2.4856
177 D A -2.7957
178 R A -3.9398
179 E A -3.6880
180 R A -2.4502
181 V A -0.8287
182 K A -1.7608
183 V A -0.8470
184 R A -1.5738
185 M A -0.5541
186 M A 0.0098
187 L A -0.0558
188 E A -1.7315
189 Q A -1.4221
190 Q A -2.1749
191 K A -1.9531
192 F A -0.3068
193 H A -1.4961
194 S A -1.4952
195 D A -1.2778
196 I A 0.7497
197 Q A -0.0556
198 V A 1.1656
199 N A -0.3592
200 L A 0.3377
201 D A -1.3517
202 S A -0.8296
203 S A -0.6748
204 A A -0.4980
205 A A -0.4633
206 G A -0.9299
207 T A -1.2387
208 E A -2.1872
209 T A -1.5428
210 G A -1.3328
211 G A -0.7823
212 Q A -0.2025
213 V A 1.5489
214 V A 1.5462
215 S A -0.0925
216 E A -1.8773
217 S A -1.7417
218 Q A -2.1638
219 K A -2.2380
220 F A -0.4076
221 T A -1.7934
222 E A -3.6622
223 R A -3.5919
224 N A -3.4088
225 R A -4.1963
226 Q A -3.1882
227 I A -0.9742
228 K A -2.4665
229 Q A -2.0886
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 -1.1355 7.3135 View CSV PDB
4.5 -1.3084 7.3135 View CSV PDB
5.0 -1.5407 7.3135 View CSV PDB
5.5 -1.7864 7.3135 View CSV PDB
6.0 -1.994 7.3135 View CSV PDB
6.5 -2.1225 7.3135 View CSV PDB
7.0 -2.1587 7.3135 View CSV PDB
7.5 -2.1233 7.3135 View CSV PDB
8.0 -2.0489 7.3135 View CSV PDB
8.5 -1.9551 7.3135 View CSV PDB
9.0 -1.8469 7.3135 View CSV PDB