Project name: 3cbffa9c29af9b7 [mutate: YS98A]

Status: done

Started: 2026-06-05 10:18:30
Chain sequence(s) A: DIVMTQSPSSLTVTAGEKVTMSCKSSQSLLNSGNQKNYLTWYQQKPGQPPKLLIYWASTRESGVPDRFTGSGSGTDFTLTISSVQAEDLAVYYCQNDYSYPFTFGSGTKLEIKGGGGSGGGGSGGGGSQVQLQQPGAELVRPGASVKLSCKASGYTFTSYWINWVKQRPGQGLEWIGNIYPSDSYTNYNQKFKDKATLTVDKSSSTAYMQLSSPTSEDSAVYYCTRSWRGNSFDYWGQGTTLTVSS
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 YS98A
Energy difference between WT (input) and mutated protein (by FoldX) 1.77967 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                                                       (00:01:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2a0ccc257f8222c/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)
Show buried residues
Minimal score value
-3.4966
Maximal score value
0.9182
Average score
-0.7294
Total score value
-179.435
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 D A -1.3750
2 I A -0.2220
3 V A 0.9182
4 M A 0.0000
5 T A -0.3753
6 Q A 0.0000
7 S A -0.6646
8 P A -0.4938
9 S A -0.5590
10 S A -0.6462
11 L A -0.3543
12 T A -0.7574
13 V A -1.2052
14 T A -1.6230
15 A A -1.7190
16 G A -1.7056
17 E A -2.5175
18 K A -2.5542
19 V A 0.0000
20 T A -0.6515
21 M A 0.0000
22 S A -0.9619
23 C A 0.0000
24 K A -1.9907
25 S A 0.0000
26 S A -0.8863
27 Q A -1.5279
28 S A -1.1430
29 L A 0.0000
30 L A -0.7054
31 N A -1.5041
32 S A -1.3634
33 G A -1.4623
34 N A -1.8667
35 Q A -2.1613
36 K A -1.7691
37 N A -0.8469
38 Y A -0.4911
39 L A 0.0000
40 T A 0.0000
41 W A 0.0000
42 Y A 0.0000
43 Q A 0.0000
44 Q A 0.0000
45 K A -1.1145
46 P A -0.7715
47 G A -1.1558
48 Q A -1.5760
49 P A -1.1913
50 P A 0.0000
51 K A -1.5705
52 L A 0.0000
53 L A 0.0000
54 I A 0.0000
55 Y A 0.0000
56 W A -0.5430
57 A A 0.0000
58 S A -0.6875
59 T A -0.6381
60 R A -1.5176
61 E A -1.1544
62 S A -0.7952
63 G A -1.0037
64 V A -1.0977
65 P A -1.2854
66 D A -2.1513
67 R A -1.4490
68 F A 0.0000
69 T A -0.7681
70 G A 0.0000
71 S A -0.7055
72 G A -1.3199
73 S A -1.2053
74 G A -1.1504
75 T A -1.7096
76 D A -2.5247
77 F A 0.0000
78 T A -0.8622
79 L A 0.0000
80 T A -0.5117
81 I A 0.0000
82 S A -1.5906
83 S A -1.8401
84 V A 0.0000
85 Q A -1.4266
86 A A -1.6470
87 E A -1.8107
88 D A 0.0000
89 L A -0.9683
90 A A 0.0000
91 V A -0.2397
92 Y A 0.0000
93 Y A 0.0000
94 C A 0.0000
95 Q A 0.0000
96 N A 0.0000
97 D A 0.0000
98 S A -0.2298 mutated: YS98A
99 S A -0.0328
100 Y A 0.3560
101 P A -0.3767
102 F A 0.0000
103 T A 0.0987
104 F A 0.2335
105 G A 0.0000
106 S A -0.4583
107 G A 0.0000
108 T A 0.0000
109 K A -0.8733
110 L A 0.0000
111 E A -1.3698
112 I A 0.0000
113 K A -2.2046
114 G A -1.6560
115 G A -1.7347
116 G A -1.3086
117 G A -1.3099
118 S A -1.1922
119 G A -1.5809
120 G A -1.4291
121 G A -1.5117
122 G A -1.2490
123 S A -1.1933
124 G A -1.2362
125 G A -1.3090
126 G A -1.2927
127 G A -1.4869
128 S A -1.3044
129 Q A -1.7549
130 V A -1.1993
131 Q A -1.8725
132 L A 0.0000
133 Q A -2.1418
134 Q A -1.4976
135 P A -1.0840
136 G A -1.0344
137 A A -0.1874
138 E A -0.1972
139 L A 0.8121
140 V A 0.0000
141 R A -1.8584
142 P A -1.3544
143 G A -1.2083
144 A A -0.9963
145 S A -1.2379
146 V A 0.0000
147 K A -2.0900
148 L A 0.0000
149 S A -0.8990
150 C A 0.0000
151 K A -1.5095
152 A A 0.0000
153 S A -1.0999
154 G A -0.9831
155 Y A -0.3430
156 T A -0.0507
157 F A 0.0000
158 T A -0.5353
159 S A 0.1019
160 Y A 0.4624
161 W A 0.6327
162 I A 0.0000
163 N A 0.0000
164 W A 0.0000
165 V A 0.0000
166 K A -0.7341
167 Q A -1.0429
168 R A -1.5826
169 P A -1.1098
170 G A -1.3458
171 Q A -1.9333
172 G A -1.2192
173 L A 0.0000
174 E A -1.3228
175 W A 0.0000
176 I A 0.0000
177 G A 0.0000
178 N A 0.0000
179 I A 0.0000
180 Y A 0.3354
181 P A 0.0000
182 S A -0.9211
183 D A -1.4078
184 S A -0.5228
185 Y A 0.7166
186 T A 0.4253
187 N A 0.0411
188 Y A -0.9740
189 N A 0.0000
190 Q A -2.9827
191 K A -3.1462
192 F A 0.0000
193 K A -3.4966
194 D A -3.2575
195 K A -2.2849
196 A A 0.0000
197 T A -1.1292
198 L A 0.0000
199 T A -0.2791
200 V A -0.7938
201 D A -1.4481
202 K A -1.9772
203 S A -1.1719
204 S A -0.9923
205 S A -1.0953
206 T A 0.0000
207 A A 0.0000
208 Y A -0.5482
209 M A 0.0000
210 Q A -1.4980
211 L A 0.0000
212 S A -1.2017
213 S A -1.1190
214 P A 0.0000
215 T A -1.2522
216 S A -1.3488
217 E A -1.9959
218 D A 0.0000
219 S A -0.6839
220 A A 0.0000
221 V A -0.2358
222 Y A 0.0000
223 Y A 0.0000
224 C A 0.0000
225 T A 0.0000
226 R A 0.0000
227 S A 0.0000
228 W A -0.3014
229 R A -1.3502
230 G A -0.8935
231 N A -0.7190
232 S A 0.0000
233 F A 0.0000
234 D A -0.5299
235 Y A -0.2238
236 W A -0.7402
237 G A 0.0000
238 Q A -1.8244
239 G A 0.0000
240 T A 0.0000
241 T A -0.2309
242 L A 0.0000
243 T A -0.1201
244 V A -0.6500
245 S A -0.4972
246 S A -0.8724
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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 -0.7099 1.4047 View CSV PDB
4.5 -0.7471 1.4072 View CSV PDB
5.0 -0.7882 1.4143 View CSV PDB
5.5 -0.826 1.4309 View CSV PDB
6.0 -0.8527 1.4605 View CSV PDB
6.5 -0.8612 1.5001 View CSV PDB
7.0 -0.8514 1.5446 View CSV PDB
7.5 -0.8291 1.5908 View CSV PDB
8.0 -0.7987 1.6376 View CSV PDB
8.5 -0.7615 1.6841 View CSV PDB
9.0 -0.7178 1.7293 View CSV PDB