Project name: 39b13c6aef81622 [mutate: LV60A]

Status: done

Started: 2026-01-28 16:36:10
Chain sequence(s) A: AETVESCLAKPHTENSFTNVWKEGDSRYANYEGCLWNAGGVVVCTGDETQCYGHWVPIGLAIPENEGGGSEGGGSEGGGSEGGGTKPPEYGDTPIPGYTYINPLDGTYPPGTEQNPANPNPSLEESQPLNTFMFQGNRFRNRQGALTVYTGTFTQGTDPVKTYYQYTPVSSRAMYDAYWNGKFRDCAFHSGFNEDPFVCEYQGQSSDLPQPPANA
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues LV60A
Energy difference between WT (input) and mutated protein (by FoldX) 1.52588 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]                                                (00:00:01)
[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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:01:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c7c5cd21cd68d96/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:30)
Show buried residues
Minimal score value
-2.2235
Maximal score value
1.8623
Average score
-0.3707
Total score value
-79.6967
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 A A -0.1491
2 E A -1.1252
3 T A 0.0045
4 V A 1.0749
5 E A -1.5759
6 S A -0.3933
7 C A 0.0000
8 L A 1.5582
9 A A 0.2149
10 K A -0.7152
11 P A -0.5602
12 H A -0.9969
13 T A -0.5236
14 E A -1.9647
15 N A -0.8266
16 S A 0.0000
17 F A 0.0000
18 T A -0.2369
19 N A -1.2744
20 V A 0.0000
21 W A 0.1175
22 K A -0.9764
23 E A -1.7775
24 G A -1.0226
25 D A -1.5908
26 S A -0.3154
27 R A 0.0000
28 Y A 0.1470
29 A A 0.0000
30 N A -0.1345
31 Y A -0.0902
32 E A -1.8079
33 G A -0.5305
34 C A 0.0000
35 L A 0.0000
36 W A 0.0000
37 N A -0.2234
38 A A -0.0622
39 G A -0.2137
40 G A -0.1679
41 V A 1.6880
42 V A 0.0000
43 V A 0.0000
44 C A 0.0000
45 T A -0.0925
46 G A -0.7883
47 D A -1.9077
48 E A -0.5214
49 T A -0.0804
50 Q A 0.0000
51 C A 0.0000
52 Y A 0.2873
53 G A 0.0000
54 H A -0.6435
55 W A 0.0000
56 V A 0.3134
57 P A 0.0000
58 I A 1.1085
59 G A 0.4916
60 V A 1.0688 mutated: LV60A
61 A A 0.4346
62 I A 1.1767
63 P A -0.3711
64 E A -2.1047
65 N A -1.9531
66 E A -2.1432
67 G A -0.8869
68 G A -0.6402
69 G A -0.5918
70 S A -0.6326
71 E A -1.9455
72 G A -0.8897
73 G A -0.6367
74 G A -0.5916
75 S A -0.6319
76 E A -1.9436
77 G A -0.8836
78 G A -0.6371
79 G A -0.5903
80 S A -0.6365
81 E A -1.9443
82 G A -0.8835
83 G A -0.6386
84 G A -0.5653
85 T A -0.4704
86 K A -1.7596
87 P A -0.6113
88 P A -0.6307
89 E A -1.8060
90 Y A -0.0714
91 G A -0.6359
92 D A -1.8829
93 T A -0.4389
94 P A -0.1961
95 I A 0.3754
96 P A -0.3829
97 G A 0.0000
98 Y A 0.4589
99 T A 0.1048
100 Y A 0.1921
101 I A 0.1949
102 N A -0.2138
103 P A 0.0000
104 L A 0.4579
105 D A -1.0750
106 G A -0.5860
107 T A -0.1233
108 Y A 0.0000
109 P A -0.1156
110 P A -0.1649
111 G A -0.5229
112 T A -0.4339
113 E A -2.0091
114 Q A -1.3547
115 N A 0.0000
116 P A -0.3006
117 A A -0.2684
118 N A -1.3056
119 P A -0.7044
120 N A -1.3393
121 P A -0.4151
122 S A 0.0576
123 L A 0.6762
124 E A -0.5415
125 E A -1.9227
126 S A -0.5919
127 Q A -0.3186
128 P A 0.0417
129 L A 0.6127
130 N A -0.0692
131 T A 0.0000
132 F A 0.0000
133 M A 0.3450
134 F A 0.0000
135 Q A 0.0000
136 G A -0.5104
137 N A -0.3779
138 R A -0.2891
139 F A 0.0000
140 R A 0.0000
141 N A -0.5581
142 R A -2.1027
143 Q A -1.5557
144 G A -0.3339
145 A A -0.0004
146 L A 0.0000
147 T A 0.0000
148 V A 0.0000
149 Y A 0.2970
150 T A -0.0056
151 G A -0.1765
152 T A 0.1776
153 F A 1.2669
154 T A -0.0266
155 Q A -1.1123
156 G A -0.4745
157 T A -0.2703
158 D A -1.8734
159 P A -0.4282
160 V A 1.4751
161 K A -0.7439
162 T A -0.2486
163 Y A 0.0000
164 Y A 0.2652
165 Q A -0.1937
166 Y A 0.0000
167 T A -0.0341
168 P A 0.0000
169 V A 0.0000
170 S A 0.0000
171 S A 0.0000
172 R A -1.1351
173 A A -0.1692
174 M A 0.0000
175 Y A 0.0000
176 D A -1.4228
177 A A 0.0000
178 Y A 0.3421
179 W A 0.9747
180 N A -1.1075
181 G A -0.6449
182 K A -0.8977
183 F A 0.0000
184 R A -2.1047
185 D A -1.7778
186 C A 0.0000
187 A A 0.0000
188 F A 0.7543
189 H A -0.3721
190 S A -0.3866
191 G A -0.1504
192 F A 1.7780
193 N A -0.4093
194 E A -2.2235
195 D A -2.1287
196 P A -0.2985
197 F A 0.6987
198 V A 1.8623
199 C A 0.0000
200 E A -1.7811
201 Y A -0.1563
202 Q A -0.1946
203 G A 0.0000
204 Q A -1.2373
205 S A -0.3864
206 S A -0.4239
207 D A -1.8305
208 L A 0.0000
209 P A -0.1604
210 Q A -0.3823
211 P A -0.1950
212 P A 0.0000
213 A A -0.0136
214 N A -0.2105
215 A A 0.0181
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 -0.0076 4.1423 View CSV PDB
4.5 -0.0502 4.1423 View CSV PDB
5.0 -0.1031 4.1423 View CSV PDB
5.5 -0.1582 4.1423 View CSV PDB
6.0 -0.2089 4.1423 View CSV PDB
6.5 -0.2491 4.1423 View CSV PDB
7.0 -0.276 4.1423 View CSV PDB
7.5 -0.2922 4.1423 View CSV PDB
8.0 -0.3021 4.1423 View CSV PDB
8.5 -0.3076 4.1423 View CSV PDB
9.0 -0.3089 4.1423 View CSV PDB