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

Status: done

Started: 2026-08-21 02:56:22
Chain sequence(s) A: QVQLQESGPGLVKPSQTLSLTATVSGGSISSGDYYWSWIRQPPGCKGLEWIGYIYYSGSTDYNPSLKSRVTMSVDTSKNQFSLKVNSVTAADTAVYYVARVSIFGVGTFDYWGQGTLVTVSSAAGGGGSGGGGSGGGGSDIVMTQSPATLSLSPGERATLSARASQSVSSYLAWYQQKPGCQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYVHQYGSTPLTFGGGTKAEIKA
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 VA98A,AV162A,VA228A
Energy difference between WT (input) and mutated protein (by FoldX) -2.03746 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                                                       (00:00:33)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8acd644a127717a/tmp/folded.pdb                (00:00:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)
Show buried residues
Minimal score value
-2.6666
Maximal score value
1.9005
Average score
-0.58
Total score value
-143.8281
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 -1.6979
2 V A 0.0000
3 Q A -2.0579
4 L A 0.0000
5 Q A -1.8649
6 E A 0.0000
7 S A -0.7212
8 G A -0.4370
9 P A -0.0138
10 G A 0.3247
11 L A 0.8565
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 -0.2409
41 Q A 0.0000
42 P A -0.7365
43 P A -0.6746
44 G A -1.1328
45 C A -1.2809
46 K A -2.0328
47 G A -1.2508
48 L A 0.0000
49 E A -0.8377
50 W A 0.0000
51 I A 0.0000
52 G A 0.0000
53 Y A 0.0808
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 -0.2990
61 D A -0.7486
62 Y A -0.8308
63 N A -1.0644
64 P A -1.3885
65 S A -1.1695
66 L A 0.0000
67 K A -2.1858
68 S A -1.5366
69 R A -1.8660
70 V A 0.0000
71 T A -1.2583
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 -0.0382
92 D A 0.0000
93 T A 0.2520
94 A A 0.0000
95 V A 0.1841
96 Y A 0.0000
97 Y A 0.0000
98 A A 0.0000 mutated: VA98A
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 -0.5449
111 Y A -0.6478
112 W A -0.8655
113 G A 0.0000
114 Q A -1.6369
115 G A -0.7701
116 T A -0.2119
117 L A 0.8142
118 V A 0.0000
119 T A 0.3144
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 -1.0408
141 I A -0.2130
142 V A 0.9473
143 M A 0.0000
144 T A -0.5901
145 Q A -0.6652
146 S A -0.7169
147 P A -0.3314
148 A A -0.3464
149 T A -0.4538
150 L A -0.2190
151 S A -0.3611
152 L A -0.6669
153 S A -0.9745
154 P A -1.5113
155 G A -1.7918
156 E A -2.3527
157 R A -2.6666
158 A A 0.0000
159 T A -0.6640
160 L A 0.0000
161 S A -0.8885
162 V A 0.0000 mutated: AV162A
163 R A -2.3275
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 -1.5008
179 P A -0.9760
180 G A -0.9576
181 C A -1.0940
182 Q A -1.4931
183 A A -1.1614
184 P A 0.0000
185 R A -1.5391
186 L A -0.7983
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 -0.4904
201 R A -0.7459
202 F A 0.0000
203 S A -0.8558
204 G A -0.8275
205 S A -0.7966
206 G A -1.0999
207 S A -0.9381
208 G A -1.0647
209 T A -1.7547
210 D A -2.1718
211 F A 0.0000
212 T A -0.7866
213 L A 0.0000
214 T A -0.6149
215 I A 0.0000
216 S A -1.3668
217 S A -1.7227
218 L A 0.0000
219 E A -2.3249
220 P A -1.5428
221 E A -2.3858
222 D A 0.0000
223 F A 0.0000
224 A A 0.0000
225 V A -0.6481
226 Y A 0.0000
227 Y A 0.0000
228 A A 0.0000 mutated: VA228A
229 H A 0.0000
230 Q A 0.0000
231 Y A 0.0000
232 G A -0.1315
233 S A -0.3150
234 T A -0.4824
235 P A -0.5708
236 L A 0.0000
237 T A 0.1034
238 F A 0.2436
239 G A 0.0000
240 G A -0.8095
241 G A -0.7833
242 T A 0.0000
243 K A -0.8815
244 A A 0.0000
245 E A -0.4908
246 I A 0.6732
247 K A -0.8813
248 A A -0.3457
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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 -0.5905 4.8536 View CSV PDB
5.5 -0.6126 4.813 View CSV PDB
6.0 -0.6257 4.7585 View CSV PDB
6.5 -0.6251 4.697 View CSV PDB
7.0 -0.6118 4.633 View CSV PDB
7.5 -0.5904 4.5681 View CSV PDB
8.0 -0.5643 4.5031 View CSV PDB
8.5 -0.5347 4.4383 View CSV PDB
9.0 -0.5021 4.3745 View CSV PDB