Project name: 4451028f5178c6c [mutate: FA94A, LA205A, DA84A]

Status: done

Started: 2026-03-30 13:13:03
Chain sequence(s) A: MSQPRPLLSPPETEEQLLAQAQQLSGYTLGELAALVGLVTPENLKRDKGWIGVLLEIWLGASAGSKPEQDFAALGVELKTIPVDSLGRPLETTFVCVAPLTGNSGVTWETSHVRHKLKRVLWIPVEGERSIPLAQRRVGSPLLWSPNEEEDRQLREDWEELMDMIVLGQVERITARHGEYLQIRPKAANAKALTEAIGARGERILTLPRGFYLKKNFTSALLARHFLIQ
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 LA205A,FA94A,DA84A
Energy difference between WT (input) and mutated protein (by FoldX) 5.1648 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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bc8e679c4ed63f1/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:05)
Show buried residues
Minimal score value
-4.2235
Maximal score value
1.6877
Average score
-0.7843
Total score value
-179.613
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 M A 0.6993
2 S A -0.4258
3 Q A -1.3066
4 P A 0.0000
5 R A -1.8072
6 P A -0.2423
7 L A 0.4702
8 L A 1.3754
9 S A 0.3300
10 P A -0.4096
11 P A 0.0000
12 E A -2.3195
13 T A -1.8192
14 E A -1.7093
15 E A -2.4293
16 Q A -1.9936
17 L A 0.0000
18 L A -0.8043
19 A A -1.0051
20 Q A 0.0000
21 A A 0.0000
22 Q A -1.1562
23 Q A -1.3820
24 L A 0.0000
25 S A -0.9458
26 G A -0.9529
27 Y A -0.9735
28 T A 0.0000
29 L A 0.0000
30 G A -0.6658
31 E A -1.3069
32 L A 0.0000
33 A A 0.0000
34 A A 0.2548
35 L A -0.3069
36 V A 0.2879
37 G A 0.2856
38 L A 1.0641
39 V A 1.6712
40 T A 0.0518
41 P A -1.2284
42 E A -2.4136
43 N A -2.8140
44 L A -2.8939
45 K A -3.6990
46 R A -3.9769
47 D A -3.6087
48 K A -3.2928
49 G A -1.7008
50 W A 0.0000
51 I A -0.1043
52 G A 0.1906
53 V A 0.8262
54 L A 0.0000
55 L A 0.0000
56 E A 0.2486
57 I A 1.1048
58 W A 0.0000
59 L A 0.0000
60 G A 0.3898
61 A A 0.0419
62 S A -0.8076
63 A A 0.0000
64 G A -1.2106
65 S A -1.4656
66 K A -2.3507
67 P A -1.6209
68 E A -2.2240
69 Q A 0.0000
70 D A -1.0393
71 F A 0.0000
72 A A -0.2966
73 A A -0.2411
74 L A -0.3190
75 G A -0.6825
76 V A 0.0000
77 E A 0.0000
78 L A 0.0000
79 K A 0.0000
80 T A -0.0850
81 I A 0.0000
82 P A -0.7519
83 V A 0.0000
84 A A -0.1607 mutated: DA84A
85 S A 0.2476
86 L A 1.3065
87 G A 0.4792
88 R A -0.4163
89 P A 0.0000
90 L A -1.0576
91 E A -2.0575
92 T A -1.4298
93 T A 0.0000
94 A A -0.1364 mutated: FA94A
95 V A 0.0000
96 C A 0.0000
97 V A 1.3388
98 A A 0.0000
99 P A 0.0702
100 L A 0.0000
101 T A -0.6527
102 G A -0.3246
103 N A -0.1771
104 S A -0.1118
105 G A -0.2638
106 V A 0.1098
107 T A -0.5369
108 W A 0.0000
109 E A -1.4465
110 T A -0.8808
111 S A 0.0000
112 H A -1.4300
113 V A 0.0000
114 R A -2.5716
115 H A -2.5465
116 K A -1.8836
117 L A 0.0000
118 K A -2.7305
119 R A -1.4754
120 V A 0.0000
121 L A 0.0000
122 W A 0.0000
123 I A 0.0000
124 P A 0.0000
125 V A 0.0000
126 E A -1.3248
127 G A -1.3862
128 E A -1.4108
129 R A -2.1763
130 S A -1.0869
131 I A -0.9989
132 P A -1.4004
133 L A 0.0000
134 A A -1.1357
135 Q A -1.5638
136 R A -1.8112
137 R A -1.8844
138 V A 0.0000
139 G A -0.8319
140 S A -0.5140
141 P A 0.0000
142 L A 0.0000
143 L A -0.1180
144 W A 0.0000
145 S A -1.1888
146 P A -2.2335
147 N A -2.8261
148 E A -3.8067
149 E A -3.9439
150 E A -3.0781
151 D A -3.7404
152 R A -4.2235
153 Q A -3.3003
154 L A 0.0000
155 R A -3.3550
156 E A -3.6936
157 D A 0.0000
158 W A 0.0000
159 E A -2.7993
160 E A -2.9424
161 L A 0.0000
162 M A 0.0000
163 D A -1.4488
164 M A -0.7945
165 I A 0.0000
166 V A 1.6877
167 L A 1.5815
168 G A 0.0000
169 Q A -0.9355
170 V A 0.0000
171 E A -2.6626
172 R A -2.7790
173 I A 0.0000
174 T A -1.6901
175 A A -1.4198
176 R A -2.2888
177 H A -1.9457
178 G A -2.1904
179 E A -2.5738
180 Y A -1.5171
181 L A 0.0000
182 Q A 0.0000
183 I A 0.0000
184 R A -0.9944
185 P A -0.9103
186 K A -0.9285
187 A A -0.9054
188 A A -1.1870
189 N A -1.6707
190 A A -1.1551
191 K A -1.5925
192 A A -0.4141
193 L A 0.7438
194 T A -0.1644
195 E A -1.6579
196 A A 0.0000
197 I A -0.6860
198 G A 0.0000
199 A A -1.0178
200 R A -2.1602
201 G A -1.3031
202 E A -1.9686
203 R A -2.4673
204 I A -0.7391
205 A A -0.1651 mutated: LA205A
206 T A 0.0000
207 L A -0.3987
208 P A -0.0865
209 R A 0.0000
210 G A 0.0000
211 F A 0.0000
212 Y A -0.3113
213 L A 0.0000
214 K A -1.6320
215 K A -2.0559
216 N A -1.7135
217 F A 0.0000
218 T A 0.0000
219 S A -0.9755
220 A A -0.7697
221 L A 0.0000
222 L A 0.0000
223 A A -0.3862
224 R A -1.3717
225 H A -0.4281
226 F A 0.6967
227 L A 1.1042
228 I A 0.6885
229 Q A -0.6430
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 -0.7839 2.5018 View CSV PDB
4.5 -0.8491 2.3796 View CSV PDB
5.0 -0.9316 2.238 View CSV PDB
5.5 -1.0148 2.0887 View CSV PDB
6.0 -1.0822 1.9368 View CSV PDB
6.5 -1.1213 1.7844 View CSV PDB
7.0 -1.1295 1.7537 View CSV PDB
7.5 -1.1156 1.7432 View CSV PDB
8.0 -1.0903 1.7393 View CSV PDB
8.5 -1.0596 1.7571 View CSV PDB
9.0 -1.0252 1.8058 View CSV PDB