Project name: 9a58a857042b27e [mutate: LA137A]

Status: done

Started: 2026-07-12 00:59:29
Chain sequence(s) A: QVQLVQSGAEVKKPGSSVKVSCKASGSSFTGYNMNWVRQAPGQGLEWMGAIDPYYGGTSYNQKFQGRVTITADESTSTAYMELSSLRSEDTAVYYCARGMEYWGQGTTVTVSSGGGGSGGGGSGGGGSDVVMTQSPLSLPVTLGQPASISCRSSQSLVHRNGNTYLHWYQQRPGQSPRLLIHKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCSQSTHVPPLTFGGGTKVEIK
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 LA137A
Energy difference between WT (input) and mutated protein (by FoldX) 0.0668529 kcal/mol
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)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                                       (00:00:47)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/30d58fa04452ca4/tmp/folded.pdb                (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:54)
Show buried residues
Minimal score value
-3.2138
Maximal score value
1.4004
Average score
-0.7027
Total score value
-169.3571
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 -1.4756
2 V A -1.0284
3 Q A -1.2075
4 L A 0.0000
5 V A -0.0574
6 Q A 0.0000
7 S A -0.6650
8 G A -0.7046
9 A A -0.1437
10 E A -0.3020
11 V A 0.8258
12 K A -0.9341
13 K A -2.1879
14 P A -2.2094
15 G A -1.4929
16 S A -1.1960
17 S A -1.3213
18 V A 0.0000
19 K A -2.0096
20 V A 0.0000
21 S A -0.5099
22 C A 0.0000
23 K A -0.7490
24 A A 0.0000
25 S A -0.8700
26 G A -1.1577
27 S A -0.8102
28 S A -0.5945
29 F A 0.0000
30 T A -0.1346
31 G A -0.1498
32 Y A 0.2362
33 N A -0.3976
34 M A 0.0000
35 N A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A -0.4189
39 Q A -0.6775
40 A A -1.0641
41 P A -1.0621
42 G A -1.2143
43 Q A -1.7545
44 G A -1.0718
45 L A 0.0000
46 E A -0.6261
47 W A 0.0000
48 M A 0.0000
49 G A 0.0000
50 A A -0.4070
51 I A 0.0000
52 D A -0.2273
53 P A 0.0000
54 Y A 1.1027
55 Y A 1.4004
56 G A -0.1952
57 G A -0.2866
58 T A -0.3769
59 S A -0.2542
60 Y A -0.6148
61 N A -1.2906
62 Q A -2.5113
63 K A -2.7871
64 F A 0.0000
65 Q A -2.3659
66 G A -1.5828
67 R A -1.4720
68 V A 0.0000
69 T A -0.7542
70 I A 0.0000
71 T A -0.5911
72 A A -0.7960
73 D A -1.6632
74 E A -2.1639
75 S A -1.3627
76 T A -1.1452
77 S A -1.3514
78 T A 0.0000
79 A A 0.0000
80 Y A -0.4041
81 M A 0.0000
82 E A -1.3683
83 L A 0.0000
84 S A -1.0598
85 S A -1.0817
86 L A 0.0000
87 R A -2.7666
88 S A -2.3978
89 E A -2.6975
90 D A 0.0000
91 T A -0.8172
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 -0.1293
100 M A 0.0000
101 E A -0.2666
102 Y A -0.1682
103 W A -0.4020
104 G A 0.0000
105 Q A -1.4432
106 G A -0.7356
107 T A 0.0000
108 T A -0.0413
109 V A 0.0000
110 T A -0.3356
111 V A 0.0000
112 S A -1.2976
113 S A -1.6881
114 G A -1.2589
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 -1.3572
125 G A -1.6333
126 G A -1.1409
127 G A -1.3442
128 S A -0.7718
129 D A -0.6825
130 V A 0.0000
131 V A 0.9857
132 M A 0.0000
133 T A -0.6136
134 Q A -0.6872
135 S A -0.7585
136 P A -0.4255
137 A A -0.4056 mutated: LA137A
138 S A -0.7264
139 L A -0.5819
140 P A -0.9363
141 V A 0.0000
142 T A -0.9943
143 L A -0.8043
144 G A -1.7974
145 Q A -2.1970
146 P A -1.9841
147 A A 0.0000
148 S A -0.6573
149 I A 0.0000
150 S A -1.0515
151 C A 0.0000
152 R A -2.3648
153 S A 0.0000
154 S A -0.8361
155 Q A -1.4446
156 S A -0.9211
157 L A 0.0000
158 V A -0.0111
159 H A -1.3739
160 R A -2.5532
161 N A -2.4224
162 G A -1.6104
163 N A -1.2753
164 T A -0.6441
165 Y A -0.2417
166 L A 0.0000
167 H A -0.6361
168 W A 0.0000
169 Y A 0.0000
170 Q A 0.0000
171 Q A 0.0000
172 R A -1.4315
173 P A -1.0201
174 G A -1.4667
175 Q A -2.0862
176 S A -1.3392
177 P A 0.0000
178 R A -1.0830
179 L A 0.0000
180 L A 0.0000
181 I A 0.0000
182 H A -1.2362
183 K A -1.3702
184 V A 0.0000
185 S A -1.1824
186 N A -1.6929
187 R A -1.9739
188 F A -0.9608
189 S A -0.6133
190 G A -0.8226
191 V A -0.9180
192 P A -1.2186
193 D A -2.3747
194 R A -2.0454
195 F A 0.0000
196 S A -1.2403
197 G A 0.0000
198 S A -0.8084
199 G A -1.0611
200 S A -0.7214
201 G A -0.7579
202 T A -1.5075
203 D A -2.1546
204 F A 0.0000
205 T A -0.9812
206 L A 0.0000
207 K A -1.3494
208 I A 0.0000
209 S A -2.2497
210 R A -3.2138
211 V A 0.0000
212 E A -2.4483
213 A A -1.0670
214 E A -1.6397
215 D A 0.0000
216 V A -0.6888
217 G A 0.0000
218 V A -0.3515
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 0.1008
225 T A -0.0821
226 H A -0.0572
227 V A 0.9660
228 P A 0.2632
229 P A 0.0000
230 L A 0.0000
231 T A 0.3256
232 F A 0.2448
233 G A 0.0000
234 G A -0.6362
235 G A -0.6303
236 T A 0.0000
237 K A -1.1100
238 V A 0.0000
239 E A -1.2574
240 I A -0.2120
241 K A -1.3806
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 -0.676 2.0653 View CSV PDB
4.5 -0.7079 2.0228 View CSV PDB
5.0 -0.7455 1.9784 View CSV PDB
5.5 -0.7808 1.9332 View CSV PDB
6.0 -0.806 1.909 View CSV PDB
6.5 -0.8156 1.921 View CSV PDB
7.0 -0.8092 1.9266 View CSV PDB
7.5 -0.7919 1.9194 View CSV PDB
8.0 -0.7683 1.9049 View CSV PDB
8.5 -0.74 1.8908 View CSV PDB
9.0 -0.7076 1.8817 View CSV PDB