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

Status: done

Started: 2026-07-12 01:28:11
Chain sequence(s) A: QVQLVQSGAEVKKPGSSVKVSCKASGSSFTGYNMNWVRQAPGQGLEWMGAIDPYYGGTSYNQKFQGRVTITADESTSTAYMELSSLRSEDTAVYYCARGMEYWGQGTTVTVSSGGGGSGGGGSGGGGSDVVMTQSPASLPVTLGQPASISCRSSQSLVHRNGNTYLHWYQQRPGQSPRLLIHKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCSQSTHVPPLTFGGGTKVEIK
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 AV137A
Energy difference between WT (input) and mutated protein (by FoldX) 0.424874 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                                                       (00:00:45)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/12fcf1ef8d93e93/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)
Show buried residues
Minimal score value
-3.2215
Maximal score value
1.4005
Average score
-0.6734
Total score value
-162.2948
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 -1.4694
2 V A -1.0148
3 Q A -1.1911
4 L A 0.0000
5 V A -0.0582
6 Q A 0.0000
7 S A -0.6654
8 G A -0.7041
9 A A -0.1418
10 E A -0.3001
11 V A 0.8238
12 K A -0.9400
13 K A -2.1901
14 P A -2.2079
15 G A -1.4916
16 S A -1.1957
17 S A -1.3222
18 V A 0.0000
19 K A -2.0116
20 V A 0.0000
21 S A -0.5114
22 C A 0.0000
23 K A -0.7484
24 A A 0.0000
25 S A -0.8664
26 G A -1.1545
27 S A -0.8117
28 S A -0.5972
29 F A 0.0000
30 T A -0.1407
31 G A -0.1574
32 Y A 0.2207
33 N A -0.4186
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 -1.0621
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 -0.4102
51 I A 0.0000
52 D A -0.2357
53 P A 0.0000
54 Y A 1.0992
55 Y A 1.4005
56 G A -0.1971
57 G A -0.2882
58 T A -0.3775
59 S A -0.2500
60 Y A -0.6080
61 N A -1.2821
62 Q A -2.4927
63 K A -2.7781
64 F A 0.0000
65 Q A -2.3583
66 G A -1.5799
67 R A -1.4710
68 V A 0.0000
69 T A -0.7555
70 I A 0.0000
71 T A -0.5919
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 -1.3519
78 T A 0.0000
79 A A 0.0000
80 Y A -0.4055
81 M A 0.0000
82 E A -1.3742
83 L A 0.0000
84 S A -1.0600
85 S A -1.0799
86 L A 0.0000
87 R A -2.7596
88 S A -2.3948
89 E A -2.6949
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 -0.1301
100 M A 0.0000
101 E A -0.2569
102 Y A -0.1516
103 W A -0.3960
104 G A 0.0000
105 Q A -1.4427
106 G A -0.7362
107 T A 0.0000
108 T A -0.0403
109 V A 0.0000
110 T A -0.3359
111 V A 0.0000
112 S A -1.2983
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 -1.3579
125 G A -1.6326
126 G A -1.1442
127 G A -1.3481
128 S A -0.7772
129 D A -0.6898
130 V A 0.0000
131 V A 0.9962
132 M A 0.0000
133 T A -0.3634
134 Q A 0.0000
135 S A -0.1356
136 P A 0.4281
137 V A 1.3384 mutated: AV137A
138 S A 0.1160
139 L A -0.1915
140 P A -0.9356
141 V A 0.0000
142 T A -0.9985
143 L A -0.8138
144 G A -1.8080
145 Q A -2.2025
146 P A -1.9852
147 A A 0.0000
148 S A -0.6508
149 I A 0.0000
150 S A -0.8337
151 C A 0.0000
152 R A -2.3285
153 S A 0.0000
154 S A -0.8352
155 Q A -1.4436
156 S A -0.9180
157 L A 0.0000
158 V A -0.0091
159 H A -1.3692
160 R A -2.5511
161 N A -2.4214
162 G A -1.6099
163 N A -1.2760
164 T A -0.6433
165 Y A -0.2410
166 L A 0.0000
167 H A -0.6352
168 W A 0.0000
169 Y A 0.0000
170 Q A 0.0000
171 Q A 0.0000
172 R A -1.4388
173 P A -1.0215
174 G A -1.4675
175 Q A -2.0905
176 S A -1.3441
177 P A 0.0000
178 R A -1.1041
179 L A 0.0000
180 L A 0.0000
181 I A 0.0000
182 H A -1.2350
183 K A -1.3707
184 V A 0.0000
185 S A -1.1834
186 N A -1.6945
187 R A -1.9770
188 F A -0.9680
189 S A -0.6162
190 G A -0.8241
191 V A -0.9226
192 P A -1.2192
193 D A -2.3746
194 R A -2.0466
195 F A 0.0000
196 S A -1.2381
197 G A 0.0000
198 S A -0.8050
199 G A -1.0550
200 S A -0.7161
201 G A -0.7526
202 T A -1.4995
203 D A -2.1383
204 F A 0.0000
205 T A -0.9609
206 L A 0.0000
207 K A -1.3365
208 I A 0.0000
209 S A -2.2505
210 R A -3.2215
211 V A 0.0000
212 E A -2.4869
213 A A -1.0873
214 E A -1.6580
215 D A 0.0000
216 V A -0.6978
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 0.0992
225 T A -0.0828
226 H A -0.0612
227 V A 0.9578
228 P A 0.2613
229 P A 0.0000
230 L A 0.0000
231 T A 0.3236
232 F A 0.2602
233 G A 0.0000
234 G A -0.2968
235 G A -0.1737
236 T A 0.0000
237 K A -0.6522
238 V A 0.0000
239 E A -1.2571
240 I A -0.2156
241 K A -1.3800
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 -0.6597 2.0653 View CSV PDB
4.5 -0.6913 2.0228 View CSV PDB
5.0 -0.7288 1.9783 View CSV PDB
5.5 -0.7643 1.9332 View CSV PDB
6.0 -0.7897 1.9111 View CSV PDB
6.5 -0.7997 1.9228 View CSV PDB
7.0 -0.7937 1.9274 View CSV PDB
7.5 -0.7767 1.9192 View CSV PDB
8.0 -0.7532 1.9042 View CSV PDB
8.5 -0.725 1.89 View CSV PDB
9.0 -0.6927 1.8808 View CSV PDB