Project name: bba71ffce35f6c [mutate: FH101A, LV11A]

Status: done

Started: 2026-08-12 06:14:28
Chain sequence(s) A: QVKLQESGGGLVQPGGSLKLSCAASGFTFSNYGMSWVRQTPDKRLEFVANINGNGGKTYYPGSVKGRFTISRDNAKNTLYLQMSSLKSEDTAMYYCVRVAFDGYYDDFWGQGTTVTVSSGGGGSGGGGSGGGGSDIELTQSPATLSVTPGDRVSLSCRASQSISDYLHWYQQKSHESPRLLIKYASQSISGIPSRFSGSGSGSDFTLSINSVEPEDVGVYYCQNGHSFPPTFGGGTKLEIK
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 LV11A,FH101A
Energy difference between WT (input) and mutated protein (by FoldX) 1.49869 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[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                                                       (00:01:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f615008223845f0/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)
Show buried residues
Minimal score value
-3.4924
Maximal score value
1.3609
Average score
-0.8232
Total score value
-198.3922
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 -1.5088
2 V A -0.8471
3 K A -1.5353
4 L A 0.0000
5 Q A -1.2332
6 E A 0.0000
7 S A -0.8320
8 G A -0.8602
9 G A -0.3366
10 G A 0.3668
11 V A 1.3609 mutated: LV11A
12 V A 0.0000
13 Q A -1.4037
14 P A -1.5469
15 G A -1.2310
16 G A 0.0000
17 S A -1.0302
18 L A -0.7847
19 K A -1.7901
20 L A 0.0000
21 S A -0.6056
22 C A 0.0000
23 A A -0.8131
24 A A 0.0000
25 S A -1.1215
26 G A -1.0160
27 F A -0.5623
28 T A -0.5552
29 F A 0.0000
30 S A -1.4834
31 N A -1.8297
32 Y A -1.3496
33 G A -1.3665
34 M A 0.0000
35 S A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A 0.0000
40 T A -2.0881
41 P A -2.1026
42 D A -3.2011
43 K A -3.4924
44 R A -3.0782
45 L A 0.0000
46 E A -1.1126
47 F A 0.0000
48 V A 0.0000
49 A A 0.0000
50 N A -0.2143
51 I A 0.0000
52 N A -1.8002
53 G A -1.9750
54 N A -2.3909
55 G A -1.9268
56 G A -1.9168
57 K A -2.2844
58 T A -0.8823
59 Y A 0.0271
60 Y A -0.2681
61 P A -0.8751
62 G A -1.5212
63 S A -1.4013
64 V A 0.0000
65 K A -2.1326
66 G A -1.5507
67 R A -1.3293
68 F A 0.0000
69 T A -0.7673
70 I A 0.0000
71 S A -0.6438
72 R A -1.1513
73 D A -1.5600
74 N A -1.9292
75 A A -1.3262
76 K A -2.2243
77 N A -1.6119
78 T A -1.1144
79 L A 0.0000
80 Y A -0.3045
81 L A 0.0000
82 Q A -1.2171
83 M A 0.0000
84 S A -0.9643
85 S A -0.9080
86 L A 0.0000
87 K A -2.1053
88 S A -1.8855
89 E A -2.4945
90 D A 0.0000
91 T A -0.6886
92 A A 0.0000
93 M A -0.1917
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 V A 0.0000
98 R A 0.0000
99 V A 0.0000
100 A A 0.0000
101 H A -1.9550 mutated: FH101A
102 D A -1.9279
103 G A -1.1745
104 Y A -0.1122
105 Y A -0.0931
106 D A 0.0000
107 D A -0.1210
108 F A 0.5096
109 W A -0.4512
110 G A 0.0000
111 Q A -2.0223
112 G A 0.0000
113 T A -0.4972
114 T A 0.1189
115 V A 0.0000
116 T A -0.0400
117 V A 0.0000
118 S A -0.9737
119 S A -1.4026
120 G A -1.2035
121 G A -1.1077
122 G A -1.1243
123 G A -1.1436
124 S A -0.8775
125 G A -1.1080
126 G A -1.3850
127 G A -1.3840
128 G A -1.4061
129 S A -1.0363
130 G A -1.2731
131 G A -1.5835
132 G A -1.4355
133 G A -1.5477
134 S A -1.5997
135 D A -2.3526
136 I A 0.0000
137 E A -2.8801
138 L A 0.0000
139 T A -1.5258
140 Q A -1.0634
141 S A -0.7173
142 P A -0.3702
143 A A -0.3311
144 T A -0.4546
145 L A -0.3505
146 S A -0.7344
147 V A 0.0000
148 T A -1.3632
149 P A -1.7445
150 G A -1.8655
151 D A -2.3583
152 R A -2.8213
153 V A 0.0000
154 S A -0.7122
155 L A 0.0000
156 S A -0.9414
157 C A 0.0000
158 R A -2.9604
159 A A 0.0000
160 S A -2.2297
161 Q A -2.2410
162 S A -1.4658
163 I A 0.0000
164 S A -1.0215
165 D A -1.4293
166 Y A -0.3239
167 L A 0.0000
168 H A 0.0000
169 W A 0.0000
170 Y A 0.0000
171 Q A 0.0000
172 Q A 0.0000
173 K A -1.9121
174 S A -1.4301
175 H A -2.2976
176 E A -3.0356
177 S A -1.8036
178 P A 0.0000
179 R A -1.5315
180 L A 0.0000
181 L A 0.0000
182 I A 0.0000
183 K A -0.6037
184 Y A -0.6202
185 A A 0.0000
186 S A -1.0559
187 Q A -1.3584
188 S A -0.7539
189 I A -0.3063
190 S A -0.4295
191 G A -0.5381
192 I A 0.0000
193 P A -0.4032
194 S A -0.6010
195 R A -1.1066
196 F A 0.0000
197 S A -0.7104
198 G A 0.0000
199 S A -0.9239
200 G A -1.3227
201 S A -1.3332
202 G A -1.3779
203 S A -1.8979
204 D A -2.3379
205 F A 0.0000
206 T A -0.8332
207 L A 0.0000
208 S A -0.8213
209 I A 0.0000
210 N A -2.1713
211 S A -2.0427
212 V A 0.0000
213 E A -2.0155
214 P A -1.5707
215 E A -2.1345
216 D A 0.0000
217 V A -0.6626
218 G A 0.0000
219 V A -0.7082
220 Y A 0.0000
221 Y A 0.0000
222 C A 0.0000
223 Q A 0.0000
224 N A 0.0000
225 G A 0.0000
226 H A -0.2275
227 S A 0.1039
228 F A 0.8976
229 P A 0.0000
230 P A -0.1511
231 T A -0.7578
232 F A 0.0000
233 G A 0.0000
234 G A -1.7849
235 G A -1.0925
236 T A 0.0000
237 K A -1.0995
238 L A 0.0000
239 E A -1.0051
240 I A -0.8572
241 K A -1.6314
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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 -0.8201 2.1981 View CSV PDB
4.5 -0.858 2.1522 View CSV PDB
5.0 -0.9012 2.1069 View CSV PDB
5.5 -0.9413 2.0684 View CSV PDB
6.0 -0.9691 2.0338 View CSV PDB
6.5 -0.9786 1.9941 View CSV PDB
7.0 -0.9706 1.9459 View CSV PDB
7.5 -0.9502 1.8929 View CSV PDB
8.0 -0.9215 1.8407 View CSV PDB
8.5 -0.8862 1.7953 View CSV PDB
9.0 -0.8455 1.7637 View CSV PDB