Project name: GC253_11F8 [mutate: CA22A, CA98A, CA162A, CA228A] [mutate: AV22A, AV162A] [mutate: VA22A, AV98A, VA162A, AV228A] [mutate: VA98A, AV162A, VA228A] [mutate: VA162A, AV228A]

Status: done

Started: 2026-08-21 03:00:16
Chain sequence(s) A: QVQLQESGPGLVKPSQTLSLTATVSGGSISSGDYYWSWIRQPPGCKGLEWIGYIYYSGSTDYNPSLKSRVTMSVDTSKNQFSLKVNSVTAADTAVYYAARVSIFGVGTFDYWGQGTLVTVSSAAGGGGSGGGGSGGGGSDIVMTQSPATLSLSPGERATLSVRASQSVSSYLAWYQQKPGCQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYAHQYGSTPLTFGGGTKAEIKA
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 VA162A,AV228A
Energy difference between WT (input) and mutated protein (by FoldX) 0.694748 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:00:47)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4968dbeae9fa23f/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)
Show buried residues
Minimal score value
-2.6678
Maximal score value
1.9005
Average score
-0.5797
Total score value
-143.7635
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 Q A -1.6977
2 V A 0.0000
3 Q A -2.0576
4 L A 0.0000
5 Q A -1.8649
6 E A 0.0000
7 S A -0.7207
8 G A -0.4363
9 P A -0.0130
10 G A 0.3261
11 L A 0.8573
12 V A 0.0000
13 K A -1.8439
14 P A -1.3740
15 S A -1.4703
16 Q A -2.0216
17 T A -1.8051
18 L A 0.0000
19 S A -1.0967
20 L A 0.0000
21 T A -0.6559
22 A A 0.0000
23 T A -1.2456
24 V A 0.0000
25 S A -1.3871
26 G A -1.4230
27 G A -1.1104
28 S A -0.6973
29 I A 0.0000
30 S A -0.3860
31 S A -0.3925
32 G A -0.2134
33 D A -0.2737
34 Y A 0.4175
35 Y A 0.4238
36 W A 0.0000
37 S A 0.0000
38 W A 0.0000
39 I A 0.0000
40 R A -0.2419
41 Q A 0.0000
42 P A -0.7388
43 P A -0.6766
44 G A -1.1340
45 C A -1.2810
46 K A -2.0336
47 G A -1.2513
48 L A 0.0000
49 E A -0.8382
50 W A 0.0000
51 I A 0.0000
52 G A 0.0000
53 Y A 0.0811
54 I A 0.0000
55 Y A 0.1453
56 Y A 0.0535
57 S A -0.2277
58 G A -0.3197
59 S A -0.3030
60 T A -0.2988
61 D A -0.7481
62 Y A -0.8297
63 N A -1.0633
64 P A -1.3880
65 S A -1.1691
66 L A 0.0000
67 K A -2.1853
68 S A -1.5364
69 R A -1.8660
70 V A 0.0000
71 T A -1.2582
72 M A 0.0000
73 S A -0.4608
74 V A -0.4679
75 D A -1.3260
76 T A -1.1390
77 S A -1.3791
78 K A -2.2051
79 N A -1.5073
80 Q A -1.3348
81 F A 0.0000
82 S A -0.5950
83 L A 0.0000
84 K A -1.8512
85 V A 0.0000
86 N A -2.2158
87 S A -1.7130
88 V A 0.0000
89 T A -0.8282
90 A A -0.3050
91 A A -0.0387
92 D A 0.0000
93 T A 0.2519
94 A A 0.0000
95 V A 0.1856
96 Y A 0.0000
97 Y A 0.0000
98 A A 0.0000
99 A A 0.0000
100 R A 0.0000
101 V A 0.0000
102 S A 0.0000
103 I A 1.3896
104 F A 1.9005
105 G A 0.6927
106 V A 0.8195
107 G A 0.8636
108 T A 0.0000
109 F A 0.0000
110 D A -0.5443
111 Y A -0.6463
112 W A -0.8644
113 G A 0.0000
114 Q A -1.6353
115 G A -0.7684
116 T A -0.2096
117 L A 0.8186
118 V A 0.0000
119 T A 0.3154
120 V A 0.0000
121 S A -0.4149
122 S A -0.6625
123 A A -0.6649
124 A A -0.3643
125 G A -0.8436
126 G A -1.0832
127 G A -1.1265
128 G A -1.1731
129 S A -1.0347
130 G A -1.1564
131 G A -1.2038
132 G A -1.2040
133 G A -1.2235
134 S A -1.0192
135 G A -1.1910
136 G A -1.1912
137 G A -1.2202
138 G A -1.2078
139 S A -1.0319
140 D A -1.0407
141 I A -0.2130
142 V A 0.9473
143 M A 0.0000
144 T A -0.5903
145 Q A -0.6656
146 S A -0.7162
147 P A -0.3284
148 A A -0.3431
149 T A -0.4488
150 L A -0.2139
151 S A -0.3584
152 L A -0.6667
153 S A -0.9751
154 P A -1.5129
155 G A -1.7930
156 E A -2.3537
157 R A -2.6678
158 A A 0.0000
159 T A -0.6642
160 L A 0.0000
161 S A -0.8892
162 A A 0.0000 mutated: VA162A
163 R A -2.3279
164 A A 0.0000
165 S A -0.8811
166 Q A -1.5930
167 S A -1.2367
168 V A 0.0000
169 S A -0.5077
170 S A -0.2222
171 Y A 0.6809
172 L A 0.0000
173 A A 0.0000
174 W A 0.0000
175 Y A 0.0000
176 Q A 0.0000
177 Q A 0.0000
178 K A -1.4955
179 P A -0.9726
180 G A -0.9558
181 C A -1.0918
182 Q A -1.4884
183 A A -1.1589
184 P A 0.0000
185 R A -1.5380
186 L A -0.7980
187 L A 0.0000
188 I A 0.0000
189 Y A -0.4069
190 D A -0.5090
191 A A 0.0000
192 S A -1.0621
193 N A -1.5717
194 R A -2.0201
195 A A -1.2302
196 T A -0.7326
197 G A -0.7410
198 I A 0.0000
199 P A -0.5290
200 A A -0.4907
201 R A -0.7467
202 F A 0.0000
203 S A -0.8563
204 G A -0.8277
205 S A -0.7968
206 G A -1.1001
207 S A -0.9381
208 G A -1.0647
209 T A -1.7547
210 D A -2.1720
211 F A 0.0000
212 T A -0.7875
213 L A 0.0000
214 T A -0.6159
215 I A 0.0000
216 S A -1.3691
217 S A -1.7241
218 L A 0.0000
219 E A -2.3257
220 P A -1.5432
221 E A -2.3855
222 D A 0.0000
223 F A 0.0000
224 A A 0.0000
225 V A -0.6423
226 Y A 0.0000
227 Y A 0.0000
228 V A 0.0000 mutated: AV228A
229 H A 0.0000
230 Q A 0.0000
231 Y A 0.0000
232 G A -0.1315
233 S A -0.3151
234 T A -0.4822
235 P A -0.5705
236 L A 0.0000
237 T A 0.1035
238 F A 0.2436
239 G A 0.0000
240 G A -0.8087
241 G A -0.7809
242 T A 0.0000
243 K A -0.8715
244 A A 0.0000
245 E A -0.4880
246 I A 0.6741
247 K A -0.8812
248 A A -0.3457
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 -0.5451 4.8859 View CSV PDB
4.5 -0.5662 4.8763 View CSV PDB
5.0 -0.5906 4.8536 View CSV PDB
5.5 -0.613 4.813 View CSV PDB
6.0 -0.6267 4.7585 View CSV PDB
6.5 -0.6267 4.697 View CSV PDB
7.0 -0.6139 4.633 View CSV PDB
7.5 -0.5926 4.5681 View CSV PDB
8.0 -0.5666 4.5031 View CSV PDB
8.5 -0.5369 4.4383 View CSV PDB
9.0 -0.504 4.3745 View CSV PDB