Project name: 9a58a857042b27e [mutate: LA137A] [mutate: AV137A] [mutate: VV137A]

Status: done

Started: 2026-07-12 01:56:12
Chain sequence(s) A: QVQLVQSGAEVKKPGSSVKVSCKASGSSFTGYNMNWVRQAPGQGLEWMGAIDPYYGGTSYNQKFQGRVTITADESTSTAYMELSSLRSEDTAVYYCARGMEYWGQGTTVTVSSGGGGSGGGGSGGGGSDVVMTQSPVSLPVTLGQPASISCRSSQSLVHRNGNTYLHWYQQRPGQSPRLLIHKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCSQSTHVPPLTFGGGTKVEIK
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 VV137A
Energy difference between WT (input) and mutated protein (by FoldX) -0.00169417 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                                                       (00:00:43)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5ce6227be7345f5/tmp/folded.pdb                (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)
Show buried residues
Minimal score value
-3.2236
Maximal score value
1.4005
Average score
-0.6736
Total score value
-162.3337
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 -1.4679
2 V A -1.0125
3 Q A -1.1844
4 L A 0.0000
5 V A -0.0532
6 Q A 0.0000
7 S A -0.6650
8 G A -0.7038
9 A A -0.1418
10 E A -0.3001
11 V A 0.8238
12 K A -0.9399
13 K A -2.1898
14 P A -2.2071
15 G A -1.4914
16 S A -1.1959
17 S A -1.3228
18 V A 0.0000
19 K A -2.0135
20 V A 0.0000
21 S A -0.5122
22 C A 0.0000
23 K A -0.7466
24 A A 0.0000
25 S A -0.8646
26 G A -1.1540
27 S A -0.8133
28 S A -0.5995
29 F A 0.0000
30 T A -0.1434
31 G A -0.1621
32 Y A 0.2110
33 N A -0.4189
34 M A 0.0000
35 N A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A -0.4183
39 Q A -0.6771
40 A A -1.0639
41 P A -1.0622
42 G A -1.2143
43 Q A -1.7537
44 G A -1.0705
45 L A 0.0000
46 E A -0.6246
47 W A 0.0000
48 M A 0.0000
49 G A 0.0000
50 A A -0.4082
51 I A 0.0000
52 D A -0.2360
53 P A 0.0000
54 Y A 1.0982
55 Y A 1.4005
56 G A -0.1966
57 G A -0.2872
58 T A -0.3760
59 S A -0.2504
60 Y A -0.6090
61 N A -1.2836
62 Q A -2.4923
63 K A -2.7779
64 F A 0.0000
65 Q A -2.3575
66 G A -1.5790
67 R A -1.4696
68 V A 0.0000
69 T A -0.7566
70 I A 0.0000
71 T A -0.5932
72 A A -0.7966
73 D A -1.6636
74 E A -2.1639
75 S A -1.3627
76 T A -1.1452
77 S A -1.3519
78 T A 0.0000
79 A A 0.0000
80 Y A -0.4085
81 M A 0.0000
82 E A -1.3776
83 L A 0.0000
84 S A -1.0602
85 S A -1.0794
86 L A 0.0000
87 R A -2.7594
88 S A -2.3947
89 E A -2.6948
90 D A 0.0000
91 T A -0.8168
92 A A 0.0000
93 V A 0.1111
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A 0.0000
99 G A -0.1316
100 M A 0.0000
101 E A -0.2575
102 Y A -0.1430
103 W A -0.3899
104 G A 0.0000
105 Q A -1.4413
106 G A -0.7356
107 T A 0.0000
108 T A -0.0404
109 V A 0.0000
110 T A -0.3358
111 V A 0.0000
112 S A -1.2982
113 S A -1.6879
114 G A -1.2588
115 G A -1.1139
116 G A -1.1261
117 G A -1.1631
118 S A -0.9598
119 G A -1.3162
120 G A -1.4119
121 G A -1.3498
122 G A -1.3616
123 S A -1.0325
124 G A -1.3579
125 G A -1.6326
126 G A -1.1442
127 G A -1.3481
128 S A -0.7772
129 D A -0.6919
130 V A 0.0000
131 V A 0.9962
132 M A 0.0000
133 T A -0.3635
134 Q A 0.0000
135 S A -0.1361
136 P A 0.4264
137 V A 1.3375 mutated: VV137A
138 S A 0.1153
139 L A -0.1918
140 P A -0.9358
141 V A 0.0000
142 T A -0.9978
143 L A -0.8128
144 G A -1.8094
145 Q A -2.2029
146 P A -1.9841
147 A A 0.0000
148 S A -0.6454
149 I A 0.0000
150 S A -0.8323
151 C A 0.0000
152 R A -2.3284
153 S A 0.0000
154 S A -0.8352
155 Q A -1.4436
156 S A -0.9175
157 L A 0.0000
158 V A -0.0074
159 H A -1.3656
160 R A -2.5493
161 N A -2.4202
162 G A -1.6087
163 N A -1.2748
164 T A -0.6416
165 Y A -0.2391
166 L A 0.0000
167 H A -0.6338
168 W A 0.0000
169 Y A 0.0000
170 Q A 0.0000
171 Q A 0.0000
172 R A -1.4393
173 P A -1.0215
174 G A -1.4675
175 Q A -2.0892
176 S A -1.3408
177 P A 0.0000
178 R A -1.0942
179 L A 0.0000
180 L A 0.0000
181 I A 0.0000
182 H A -1.2308
183 K A -1.3684
184 V A 0.0000
185 S A -1.1831
186 N A -1.6936
187 R A -1.9770
188 F A -0.9693
189 S A -0.6175
190 G A -0.8246
191 V A -0.9219
192 P A -1.2186
193 D A -2.3741
194 R A -2.0469
195 F A 0.0000
196 S A -1.2350
197 G A 0.0000
198 S A -0.8041
199 G A -1.0552
200 S A -0.7162
201 G A -0.7522
202 T A -1.4995
203 D A -2.1384
204 F A 0.0000
205 T A -0.9583
206 L A 0.0000
207 K A -1.3271
208 I A 0.0000
209 S A -2.2499
210 R A -3.2236
211 V A 0.0000
212 E A -2.5074
213 A A -1.1006
214 E A -1.6758
215 D A 0.0000
216 V A -0.7049
217 G A 0.0000
218 V A -0.1497
219 Y A 0.0000
220 Y A 0.0000
221 C A 0.0000
222 S A 0.0000
223 Q A 0.0000
224 S A 0.0954
225 T A -0.0857
226 H A -0.0680
227 V A 0.9429
228 P A 0.2526
229 P A 0.0000
230 L A 0.0000
231 T A 0.3213
232 F A 0.2602
233 G A 0.0000
234 G A -0.2967
235 G A -0.1739
236 T A 0.0000
237 K A -0.6525
238 V A 0.0000
239 E A -1.2571
240 I A -0.2164
241 K A -1.3790
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.659 2.0645 View CSV PDB
4.5 -0.6908 2.0219 View CSV PDB
5.0 -0.7284 1.9774 View CSV PDB
5.5 -0.764 1.9323 View CSV PDB
6.0 -0.7895 1.9051 View CSV PDB
6.5 -0.7995 1.9169 View CSV PDB
7.0 -0.7934 1.9214 View CSV PDB
7.5 -0.7763 1.9133 View CSV PDB
8.0 -0.7529 1.8984 View CSV PDB
8.5 -0.7247 1.8842 View CSV PDB
9.0 -0.6924 1.8752 View CSV PDB