Project name: 1b0a5d32abfd4ed [mutate: LQ175A, FY173A]

Status: done

Started: 2026-08-18 19:17:21
Chain sequence(s) A: MSRGPLRPLCRPINATLAAEKEACPICITFTTSICAGYCPSMVRVMPAALPAIPQPVCTYRELRFASIRLPGCPPGVDPMVSFPVALSCHCGPCQIKTTDCGVFRDQPLACAPQASSSSKDPPSQPLTSTSTPTPGASRRSSHPLPIKTSFPDGEFTTQDCPECKLRENKYFFKLGVPIYQCKGCCFSRAYPTPARSRKTMLVPKNITSESTCCVAKAFIRVTVMGNIKLENHTQCYCSTCYHHKI
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 LQ175A,FY173A
Energy difference between WT (input) and mutated protein (by FoldX) 0.285709 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       FoldX:    Building mutant model                                                       (00:03:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/44e83097d469a48/tmp/folded.pdb                (00:03:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:56)
Show buried residues
Minimal score value
-3.0787
Maximal score value
2.0376
Average score
-0.457
Total score value
-112.4323
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 0.4037
2 S A -0.7488
3 R A -1.7309
4 G A -1.3708
5 P A -0.6225
6 L A 0.1331
7 R A -0.3364
8 P A -0.1519
9 L A -0.1786
10 C A -0.1301
11 R A -0.8206
12 P A -0.4500
13 I A -0.2947
14 N A -0.9767
15 A A -0.3258
16 T A -0.2510
17 L A 0.0000
18 A A 0.1451
19 A A 0.0000
20 E A -0.9134
21 K A -1.5708
22 E A -2.3268
23 A A -1.2089
24 C A 0.0000
25 P A -0.3698
26 I A 0.3637
27 C A 0.1245
28 I A 0.4455
29 T A 0.2510
30 F A 0.2814
31 T A -0.3315
32 T A 0.0000
33 S A -0.3631
34 I A 0.0000
35 C A 0.0000
36 A A 0.0000
37 G A 0.0000
38 Y A 0.1880
39 C A 0.0000
40 P A -0.2414
41 S A 0.0000
42 M A -0.3116
43 V A -0.0461
44 R A -0.5030
45 V A 0.0000
46 M A -0.5577
47 P A -0.3962
48 A A -0.1833
49 A A 0.0579
50 L A 0.3987
51 P A -0.0031
52 A A 0.1167
53 I A 0.2064
54 P A -0.0968
55 Q A 0.0000
56 P A -0.3722
57 V A 0.0000
58 C A 0.0000
59 T A 0.0000
60 Y A 0.0000
61 R A -2.5681
62 E A -2.5799
63 L A -0.9006
64 R A -0.8110
65 F A 1.0873
66 A A 0.6073
67 S A 0.1641
68 I A -0.3138
69 R A -1.7666
70 L A 0.0000
71 P A -0.4602
72 G A -0.5103
73 C A -0.9213
74 P A -0.6142
75 P A -0.7274
76 G A -0.8581
77 V A -0.8210
78 D A -1.8795
79 P A -1.3615
80 M A -0.6883
81 V A -0.3806
82 S A 0.2266
83 F A 0.0000
84 P A 0.0000
85 V A 0.0000
86 A A 0.0000
87 L A -0.4411
88 S A -1.2090
89 C A -1.1485
90 H A -0.9841
91 C A -0.2127
92 G A 0.0000
93 P A -0.2584
94 C A 0.0000
95 Q A -0.5621
96 I A -0.0139
97 K A -1.2223
98 T A -0.8714
99 T A 0.0000
100 D A -0.3857
101 C A 0.1034
102 G A 0.5557
103 V A 1.5350
104 F A 0.6795
105 R A -1.0024
106 D A -2.2049
107 Q A -1.9150
108 P A -1.0683
109 L A -0.4003
110 A A 0.0317
111 C A 0.0741
112 A A -0.2913
113 P A -0.7785
114 Q A -1.2411
115 A A -0.7849
116 S A -0.7761
117 S A -0.9056
118 S A -1.1890
119 S A -1.7437
120 K A -2.8777
121 D A -2.9128
122 P A -1.9159
123 P A -1.4191
124 S A -1.2341
125 Q A -1.1439
126 P A -0.2233
127 L A 1.0400
128 T A 0.4231
129 S A 0.0060
130 T A -0.3105
131 S A -0.3803
132 T A -0.3468
133 P A -0.4282
134 T A -0.4422
135 P A -0.5577
136 G A -0.6168
137 A A -0.9252
138 S A -1.7103
139 R A -2.9269
140 R A -3.0787
141 S A -2.0782
142 S A -1.4213
143 H A -1.1323
144 P A 0.1571
145 L A 1.3069
146 P A 0.8037
147 I A 1.3735
148 K A -0.4565
149 T A -0.0113
150 S A 0.1705
151 F A 0.8788
152 P A -0.6932
153 D A -1.9499
154 G A -1.6712
155 E A -1.8098
156 F A 0.0987
157 T A -0.2027
158 T A -0.5205
159 Q A -1.2312
160 D A -1.2604
161 C A 0.0000
162 P A -1.3458
163 E A -1.6873
164 C A -1.3691
165 K A -2.2716
166 L A -1.4565
167 R A -1.9741
168 E A -2.2529
169 N A -1.2261
170 K A -1.2803
171 Y A 0.5794
172 F A 0.8937
173 Y A 0.6176 mutated: FY173A
174 K A -0.3943
175 Q A -1.2828 mutated: LQ175A
176 G A -0.8287
177 V A 0.0872
178 P A -0.5277
179 I A 0.0000
180 Y A -0.6665
181 Q A 0.0000
182 C A 0.0000
183 K A -1.6023
184 G A 0.0000
185 C A 0.0000
186 C A 0.0000
187 F A 0.7600
188 S A 0.0000
189 R A -0.1157
190 A A 0.0000
191 Y A 0.0000
192 P A 0.0000
193 T A 0.0000
194 P A -0.9467
195 A A -1.5502
196 R A -1.8928
197 S A -1.3329
198 R A -1.2585
199 K A -1.9254
200 T A -0.5607
201 M A 0.5564
202 L A 2.0376
203 V A 1.8675
204 P A 0.0595
205 K A -0.5718
206 N A -1.2702
207 I A 0.0000
208 T A 0.0000
209 S A 0.0000
210 E A 0.0000
211 S A 0.0000
212 T A 0.9612
213 C A 0.0000
214 C A 0.0000
215 V A 0.0000
216 A A -0.8818
217 K A -1.5485
218 A A -0.1900
219 F A 1.0246
220 I A 1.5306
221 R A -1.0351
222 V A -0.7172
223 T A -1.1964
224 V A 0.0000
225 M A 0.3209
226 G A -0.6526
227 N A -1.3604
228 I A -0.6222
229 K A -2.0985
230 L A 0.0000
231 E A -0.3988
232 N A 0.0000
233 H A 0.0000
234 T A -0.0569
235 Q A -1.3271
236 C A -1.1205
237 Y A -0.2683
238 C A 0.3092
239 S A 0.6299
240 T A 0.8238
241 C A 0.0000
242 Y A 0.7929
243 H A -0.0760
244 H A 0.0000
245 K A -0.6619
246 I A 0.9262
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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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.1045 4.0946 View CSV PDB
4.5 -0.1422 4.003 View CSV PDB
5.0 -0.1849 3.9039 View CSV PDB
5.5 -0.2223 3.8085 View CSV PDB
6.0 -0.2421 3.7262 View CSV PDB
6.5 -0.2353 3.6601 View CSV PDB
7.0 -0.2046 3.6054 View CSV PDB
7.5 -0.16 3.7468 View CSV PDB
8.0 -0.1084 3.8894 View CSV PDB
8.5 -0.0516 4.0287 View CSV PDB
9.0 0.0107 4.165 View CSV PDB