Project name: cb870354c7293bb [mutate: YD35C]

Status: done

Started: 2026-02-03 22:46:23
Chain sequence(s) C: EVQLLESGGGLVQPGGSLRLSCAASGFTFSYYYMGWVRQAPGKGLEWVSGISPSSGYTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARYYYGYYYSHMDYWGQGTLVTVSSDIQMTQSPSSLSASVGDRVTITCRASQSISSYLNWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSRSGLHTFGQGTKLEIK
input PDB
Selected Chain(s) C
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues YD35C
Energy difference between WT (input) and mutated protein (by FoldX) 2.84722 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 C 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                                                       (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b9845abd7e48629/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:00)
Show buried residues
Minimal score value
-2.6948
Maximal score value
2.0354
Average score
-0.4574
Total score value
-104.2835
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
3 E C -1.9421
4 V C -0.8795
5 Q C -0.8183
6 L C 0.0000
7 L C 0.4606
8 E C 0.0000
9 S C -0.3900
10 G C -0.5951
11 G C 0.0862
12 G C 0.7803
13 L C 1.3078
14 V C 0.0000
15 Q C -1.3948
16 P C -1.6576
17 G C -1.4157
18 G C -1.1321
19 S C -1.1135
20 L C -1.0842
21 R C -2.0971
22 L C 0.0000
23 S C -0.5267
24 C C 0.0000
25 A C -0.2410
26 A C 0.0000
27 S C -0.8875
28 G C -0.9921
29 F C -0.1866
30 T C 0.2057
31 F C 0.0000
32 S C -0.0929
33 Y C 1.4844
34 Y C 0.0000
35 D C 0.0000 mutated: YD35C
36 M C 0.0000
37 G C 0.0000
38 W C 0.0000
39 V C 0.0000
40 R C 0.0000
41 Q C -0.6566
42 A C -1.0687
43 P C -0.8507
44 G C -1.4643
45 K C -2.3139
46 G C -1.5435
47 L C 0.0000
48 E C -1.0722
49 W C 0.0000
50 V C 0.0000
51 S C 0.0000
52 G C 0.0000
53 I C 0.0000
54 S C 0.2411
55 P C 0.1477
56 S C -0.2411
57 S C -0.3072
58 G C -0.0142
59 Y C 0.9920
60 T C 0.4978
61 Y C 0.0807
62 Y C -0.8409
63 A C -1.5491
64 D C -2.6235
65 S C -1.7473
66 V C 0.0000
67 K C -2.5122
68 G C -1.6315
69 R C 0.0000
70 F C 0.0000
71 T C -0.7672
72 I C 0.0000
73 S C -0.5106
74 R C -1.0518
75 D C -1.6972
76 N C -1.5941
77 S C -1.6401
78 K C -2.4088
79 N C -1.7275
80 T C -1.0778
81 L C 0.0000
82 Y C -0.6130
83 L C 0.0000
84 Q C -1.1952
85 M C 0.0000
86 N C -1.3216
87 S C -1.2126
88 L C 0.0000
89 R C -2.3410
90 A C -1.7731
91 E C -2.2355
92 D C 0.0000
93 T C -0.3978
94 A C 0.0000
95 V C 0.7020
96 Y C 0.0000
97 Y C 0.0000
98 C C 0.0000
99 A C 0.0000
100 R C 0.0000
101 Y C 0.0000
102 Y C 1.7820
103 Y C 2.0354
104 G C 1.1351
105 Y C 0.0000
106 Y C 1.4076
107 Y C 1.7737
108 S C 0.0000
109 H C 0.0000
110 M C 0.0000
111 D C 0.0000
112 Y C 0.5815
113 W C -0.0046
114 G C 0.0000
115 Q C -1.3053
116 G C -0.3111
117 T C 0.4623
118 L C 1.6134
119 V C 0.0000
120 T C 0.2741
121 V C 0.0000
122 S C -0.4742
123 S C -0.6671
139 D C -2.4137
140 I C 0.0000
141 Q C -2.2484
142 M C 0.0000
143 T C -1.2738
144 Q C 0.0000
145 S C -0.7495
146 P C -0.6382
147 S C -0.8736
148 S C -1.0575
149 L C -0.6225
150 S C -0.7295
151 A C 0.0000
152 S C -0.1554
153 V C 0.6971
154 G C -0.6516
155 D C -1.5648
156 R C -2.2546
157 V C 0.0000
158 T C -0.6004
159 I C 0.0000
160 T C -0.8283
161 C C 0.0000
162 R C -2.6948
163 A C 0.0000
164 S C -1.8943
165 Q C -1.8613
166 S C -1.1796
167 I C 0.0000
168 S C -0.4501
169 S C -0.1623
170 Y C 0.5283
171 L C 0.0000
172 N C 0.0000
173 W C 0.0000
174 Y C 0.0000
175 Q C 0.0000
176 Q C -1.3029
177 K C -1.7320
178 P C -1.1617
179 G C -1.5193
180 K C -2.5145
181 A C -1.5562
182 P C 0.0000
183 K C -1.2897
184 L C 0.0000
185 L C 0.0000
186 I C 0.0000
187 Y C 0.5316
188 A C 0.3560
189 A C 0.0000
190 S C -0.1771
191 S C 0.1045
192 L C 0.2735
193 Q C -0.2103
194 S C -0.4071
195 G C -0.5657
196 V C 0.0000
197 P C -0.4003
198 S C -0.4601
199 R C -0.7802
200 F C 0.0000
201 S C -0.2978
202 G C -0.2171
203 S C -0.5883
204 G C -0.9444
205 S C -0.7205
206 G C -1.0318
207 T C -1.6165
208 D C -2.0267
209 F C 0.0000
210 T C -0.7088
211 L C 0.0000
212 T C -0.5952
213 I C 0.0000
214 S C -1.2739
215 S C -1.0998
216 L C 0.0000
217 Q C -0.8164
218 P C -0.6294
219 E C -1.8542
220 D C 0.0000
221 F C -0.5724
222 A C 0.0000
223 T C -1.0289
224 Y C 0.0000
225 Y C 0.0000
226 C C 0.0000
227 Q C 0.0000
228 Q C 0.0000
229 S C 0.0000
230 R C 0.0160
231 S C -0.1685
232 G C 0.0713
233 L C -0.2985
234 H C 0.0000
235 T C -0.7364
236 F C 0.0000
237 G C 0.0000
238 Q C -1.5347
239 G C 0.0000
240 T C 0.0000
241 K C -1.6936
242 L C 0.0000
243 E C -1.0849
244 I C 0.6707
245 K C -0.8530
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 -0.5717 2.4127 View CSV PDB
4.5 -0.6009 2.4127 View CSV PDB
5.0 -0.6347 2.4127 View CSV PDB
5.5 -0.6669 2.4127 View CSV PDB
6.0 -0.6901 2.4127 View CSV PDB
6.5 -0.6985 2.4127 View CSV PDB
7.0 -0.6917 2.4126 View CSV PDB
7.5 -0.6745 2.4124 View CSV PDB
8.0 -0.6511 2.4116 View CSV PDB
8.5 -0.6227 2.4092 View CSV PDB
9.0 -0.5899 2.4018 View CSV PDB