Project name: 91f639cca02bcb6 [mutate: FY31A, FY108A, FY185A]

Status: done

Started: 2026-05-13 16:31:33
Chain sequence(s) A: MAQKEATKENVLKALASALASNPQLSAQQRFLIQANVYEDVEYIDLSTNPSEVKDLESQVKANLKALLQSAQSKAPLAAQKEATKENVLKALASALASNPQLSAQQRFLIQANVYEDVEYIDLSTNPSEVKDLESQVKANLKALLQSAQSKAPLAAQKEATKENVLKDLASALASNPQLSAQQRFLIQANVYEDVEYIDLSTNPSEVKSLESQVKANLKALLQSAQSKAP
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
Mutated residues FY31A,FY185A,FY108A
Energy difference between WT (input) and mutated protein (by FoldX) 0.139416 kcal/mol
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:03:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dc0bb5c8be34d1f/tmp/folded.pdb                (00:03:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:50)
Show buried residues
Minimal score value
-3.6062
Maximal score value
1.3192
Average score
-1.1234
Total score value
-258.3759
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 0.1221
2 A A -0.3817
3 Q A -1.3588
4 K A -2.0435
5 E A -2.7608
6 A A -1.9963
7 T A 0.0000
8 K A -2.9515
9 E A -3.5485
10 N A -3.2384
11 V A 0.0000
12 L A -1.5803
13 K A -2.5753
14 A A -1.7106
15 L A 0.0000
16 A A -0.7508
17 S A -0.6084
18 A A -0.6652
19 L A 0.0000
20 A A -0.3407
21 S A -0.4589
22 N A 0.0000
23 P A -0.9460
24 Q A -1.5229
25 L A 0.0000
26 S A -0.7035
27 A A -0.4607
28 Q A -0.7529
29 Q A -0.6220
30 R A -0.2473
31 Y A 0.8598 mutated: FY31A
32 L A 0.9805
33 I A 0.0000
34 Q A -0.0422
35 A A 0.0161
36 N A -0.7163
37 V A 0.0000
38 Y A -0.2736
39 E A -2.0808
40 D A -1.8773
41 V A 0.0000
42 E A -1.9655
43 Y A -0.5685
44 I A 0.0000
45 D A -1.0865
46 L A 0.5756
47 S A 0.0000
48 T A -0.3410
49 N A -1.1477
50 P A -1.6196
51 S A -2.0340
52 E A -2.2192
53 V A 0.0000
54 K A -3.5447
55 D A -3.5001
56 L A -2.4333
57 E A -2.8612
58 S A -2.3397
59 Q A -2.6761
60 V A 0.0000
61 K A -1.9053
62 A A -1.5850
63 N A -1.7943
64 L A 0.0000
65 K A -2.3426
66 A A -1.3741
67 L A -0.9915
68 L A 0.0000
69 Q A -2.0739
70 S A -1.4716
71 A A 0.0000
72 Q A -1.6935
73 S A -1.5423
74 K A -2.2216
75 A A -1.5650
76 P A -1.3062
77 L A -1.3785
78 A A -1.4329
79 A A -1.2424
80 Q A -1.4887
81 K A -2.3131
82 E A -3.0229
83 A A -1.9773
84 T A 0.0000
85 K A -3.0052
86 E A -3.3038
87 N A -3.0664
88 V A 0.0000
89 L A -1.3219
90 K A -2.4065
91 A A -1.5641
92 L A 0.0000
93 A A -0.6232
94 S A -0.5473
95 A A -0.6083
96 L A -0.3309
97 A A -0.2687
98 S A -0.4344
99 N A -0.7543
100 P A -0.7849
101 Q A -1.1602
102 L A 0.0000
103 S A -0.6521
104 A A -0.3698
105 Q A -0.6609
106 Q A -0.4630
107 R A -0.0531
108 Y A 1.0713 mutated: FY108A
109 L A 1.3192
110 I A 0.0000
111 Q A 0.1503
112 A A 0.1277
113 N A -0.5456
114 V A 0.0000
115 Y A -0.4028
116 E A -2.1086
117 D A -1.8784
118 V A 0.0000
119 E A -2.1292
120 Y A -0.5243
121 I A 0.0000
122 D A -1.7703
123 L A 0.3514
124 S A 0.0000
125 T A -0.7321
126 N A -1.4418
127 P A -1.6480
128 S A -2.0063
129 E A -2.1941
130 V A 0.0000
131 K A -3.4831
132 D A -3.4777
133 L A -2.2820
134 E A -2.7036
135 S A -2.2545
136 Q A -2.5885
137 V A 0.0000
138 K A -1.7077
139 A A -1.4728
140 N A -1.6432
141 L A 0.0000
142 K A -2.2783
143 A A -1.3374
144 L A -0.9111
145 L A 0.0000
146 Q A -2.1005
147 S A -1.5126
148 A A 0.0000
149 Q A -1.7849
150 S A -1.6028
151 K A -2.2773
152 A A -1.3587
153 P A -1.0737
154 L A -1.3780
155 A A -1.3678
156 A A -1.0287
157 Q A -1.4767
158 K A -2.2280
159 E A -2.9351
160 A A -2.0203
161 T A 0.0000
162 K A -3.0238
163 E A -3.6062
164 N A -3.3498
165 V A 0.0000
166 L A -1.7681
167 K A -2.8989
168 D A -2.3243
169 L A 0.0000
170 A A -0.8953
171 S A -0.7936
172 A A -0.7886
173 L A -0.2629
174 A A -0.3070
175 S A -0.4437
176 N A -0.7786
177 P A -0.8213
178 Q A -1.2284
179 L A 0.0000
180 S A -0.6609
181 A A -0.4333
182 Q A -0.7785
183 Q A -0.6140
184 R A -0.2039
185 Y A 0.8486 mutated: FY185A
186 L A 0.9298
187 I A 0.0000
188 Q A -0.0342
189 A A 0.0037
190 N A -0.6982
191 V A 0.0000
192 Y A -0.2817
193 E A -2.0819
194 D A -1.8200
195 V A 0.0000
196 E A -2.0483
197 Y A -0.6015
198 I A 0.0000
199 D A -1.4237
200 L A 0.4564
201 S A 0.0000
202 T A -0.7147
203 N A -1.5400
204 P A -1.4620
205 S A -1.5724
206 E A -1.6083
207 V A 0.0000
208 K A -2.6246
209 S A -1.7892
210 L A -1.3941
211 E A -2.0160
212 S A -1.6217
213 Q A -2.0857
214 V A 0.0000
215 K A -1.7692
216 A A -1.4060
217 N A -1.5646
218 L A 0.0000
219 K A -2.2835
220 A A -1.2810
221 L A -0.9175
222 L A -1.4148
223 Q A -2.0765
224 S A -1.5162
225 A A 0.0000
226 Q A -1.8795
227 S A -1.7124
228 K A -2.2772
229 A A -1.4530
230 P A -0.9172
Download PDB file
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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 -0.8039 1.8363 View CSV PDB
4.5 -0.8893 1.7493 View CSV PDB
5.0 -0.999 1.7493 View CSV PDB
5.5 -1.1099 1.7493 View CSV PDB
6.0 -1.1933 1.7493 View CSV PDB
6.5 -1.2266 1.7493 View CSV PDB
7.0 -1.2077 1.7492 View CSV PDB
7.5 -1.1523 1.7492 View CSV PDB
8.0 -1.0778 1.7489 View CSV PDB
8.5 -0.993 1.7604 View CSV PDB
9.0 -0.9001 1.9165 View CSV PDB