Project name: 1f0n_sv4 [mutate: VR53A]

Status: done

Started: 2025-02-18 07:44:44
Settings
Chain sequence(s) A: SRPGLPVEYLQVPSPSMGRDIKVQFQSGGNNSPAVYLLDGLRAQDDYNGWDVNTPAFEWYYQSGLSIVMPVGGQSSFYSDWKSPACGKAGCQTYKWETFLTSELPQWLSANRAVKPTGSAAIGLSMAGSSAMILAAYHPQQFIYAGSLSALLDPSQGMGPSAIGAAMGDAGGYKAADMWGPSSDPAWERNDPTQQIPKLVANNTRLWVYCGNGTPNELGGANAGASAAENAVRSSNLKFQDAYNAAGGHNAVFNFPPNGTHSWEYWGAQLNAMKGDLQSSLGAG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VR53A
Energy difference between WT (input) and mutated protein (by FoldX) -0.846279 kcal/mol
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:01:08)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:22)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)
Show buried residues

Minimal score value
-3.3486
Maximal score value
1.3698
Average score
-0.6443
Total score value
-182.9882

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
2 S A -1.1363
3 R A -1.8607
4 P A -1.2274
5 G A -0.9277
6 L A -0.4436
7 P A -0.0671
8 V A 0.1959
9 E A -0.3387
10 Y A -0.0606
11 L A 0.0000
12 Q A -1.5225
13 V A 0.0000
14 P A -1.3684
15 S A 0.0000
16 P A -0.9631
17 S A -0.7218
18 M A 0.0000
19 G A -1.3702
20 R A -1.9406
21 D A -2.2883
22 I A 0.0000
23 K A -1.5096
24 V A 0.0000
25 Q A 0.0000
26 F A 0.0000
27 Q A 0.0000
28 S A -0.7936
29 G A -1.0831
30 G A -1.5451
31 N A -2.2953
32 N A -2.3694
33 S A 0.0000
34 P A 0.0000
35 A A 0.0000
36 V A 0.0000
37 Y A 0.0000
38 L A 0.0000
39 L A 0.0000
40 D A 0.0000
41 G A 0.0000
42 L A -1.2020
43 R A -2.6711
44 A A 0.0000
45 Q A -2.9498
46 D A -3.3486
47 D A -2.5899
48 Y A -1.2216
49 N A 0.0000
50 G A -1.3419
51 W A 0.0000
52 D A -1.1520
53 R A -1.9646 mutated: VR53A
54 N A -1.6622
55 T A 0.0000
56 P A -0.9792
57 A A 0.0000
58 F A 0.0000
59 E A -0.6359
60 W A -0.2374
61 Y A 0.0000
62 Y A 0.0311
63 Q A -1.0458
64 S A 0.0000
65 G A -1.0079
66 L A 0.0000
67 S A 0.0000
68 I A 0.0000
69 V A 0.0000
70 M A 0.0000
71 P A 0.0000
72 V A 0.0000
73 G A -1.8785
74 G A -1.2309
75 Q A -1.6774
76 S A 0.0000
77 S A 0.0000
78 F A 0.0000
79 Y A 0.0000
80 S A 0.0000
81 D A -1.2126
82 W A 0.0000
83 K A -2.0156
84 S A -1.3927
85 P A -0.8944
86 A A 0.0000
87 C A -0.4255
88 G A -1.2194
89 K A -1.9005
90 A A -0.8620
91 G A -0.5775
92 C A 0.0652
93 Q A -0.5773
94 T A -0.8028
95 Y A 0.0000
96 K A -1.0839
97 W A 0.0000
98 E A 0.0000
99 T A -0.4535
100 F A 0.0000
101 L A 0.0000
102 T A -0.4140
103 S A -0.6579
104 E A -0.8243
105 L A 0.0000
106 P A 0.0000
107 Q A -1.4509
108 W A -0.6171
109 L A 0.0000
110 S A -1.2989
111 A A -0.7525
112 N A -1.0568
113 R A -1.5295
114 A A -1.6626
115 V A 0.0000
116 K A -1.8404
117 P A -1.1846
118 T A -0.8984
119 G A -0.5601
120 S A 0.0000
121 A A 0.0000
122 A A 0.0000
123 I A 0.0000
124 G A 0.0000
125 L A 0.0000
126 S A -0.1398
127 M A 0.0000
128 A A 0.0000
129 G A 0.0000
130 S A 0.0000
131 S A 0.0000
132 A A 0.0000
133 M A 0.0000
134 I A 0.0000
135 L A 0.0000
136 A A 0.0000
137 A A 0.0000
138 Y A -0.3204
139 H A -0.5821
140 P A -1.0066
141 Q A -1.3991
142 Q A -0.9521
143 F A 0.0000
144 I A -0.4310
145 Y A 0.0000
146 A A 0.0000
147 G A 0.0000
148 S A 0.0000
149 L A 0.0000
150 S A 0.0000
151 A A 0.0000
152 L A 0.2746
153 L A 0.0000
154 D A -1.0288
155 P A 0.0000
156 S A -1.4287
157 Q A -1.5909
158 G A -0.6390
159 M A 0.3856
160 G A 0.0000
161 P A -0.3385
162 S A -0.1564
163 A A 0.1465
164 I A 0.0000
165 G A -0.7919
166 A A -0.8185
167 A A -1.0871
168 M A 0.0000
169 G A -1.7729
170 D A -2.4691
171 A A 0.0000
172 G A -1.7955
173 G A -1.7936
174 Y A 0.0000
175 K A -1.9688
176 A A -1.0136
177 A A -1.0379
178 D A -1.2072
179 M A 0.0000
180 W A 0.0000
181 G A 0.0000
182 P A -0.7471
183 S A -0.8622
184 S A -0.7481
185 D A -0.9815
186 P A -1.1816
187 A A -1.3207
188 W A 0.0000
189 E A -2.3853
190 R A -2.0015
191 N A 0.0000
192 D A 0.0000
193 P A 0.0000
194 T A -1.3108
195 Q A -1.8431
196 Q A 0.0000
197 I A 0.0000
198 P A -1.0444
199 K A -1.4153
200 L A 0.0000
201 V A -1.3014
202 A A -0.9176
203 N A -1.5097
204 N A -1.7176
205 T A 0.0000
206 R A -1.4013
207 L A 0.0000
208 W A 0.0000
209 V A 0.0000
210 Y A 0.7202
211 C A 0.0000
212 G A 0.0000
213 N A -0.8135
214 G A 0.0000
215 T A -1.0456
216 P A -1.6233
217 N A -2.1658
218 E A -2.2599
219 L A -1.3610
220 G A -1.4357
221 G A -1.3228
222 A A -1.1664
223 N A -1.4399
224 A A -0.8132
225 G A -0.9698
226 A A 0.0000
227 S A -0.9852
228 A A -0.7439
229 A A -0.4826
230 E A 0.0000
231 N A -1.4550
232 A A -0.5117
233 V A -0.0481
234 R A 0.0000
235 S A -0.4733
236 S A -0.5728
237 N A 0.0000
238 L A 0.0366
239 K A -1.9647
240 F A 0.0000
241 Q A 0.0000
242 D A -2.5029
243 A A -1.7271
244 Y A 0.0000
245 N A -2.3423
246 A A -1.2556
247 A A -0.9075
248 G A -1.1294
249 G A -1.7452
250 H A -1.7304
251 N A -1.4040
252 A A -0.5942
253 V A 0.4705
254 F A 1.0471
255 N A 0.7499
256 F A 1.3698
257 P A 0.2620
258 P A -0.4239
259 N A -0.7608
260 G A 0.0000
261 T A 0.0000
262 H A -0.8593
263 S A -0.8251
264 W A -0.9943
265 E A -1.7214
266 Y A 0.0000
267 W A 0.0000
268 G A 0.0000
269 A A -0.5239
270 Q A 0.0000
271 L A 0.0000
272 N A -0.7042
273 A A -0.6452
274 M A 0.0000
275 K A -1.2643
276 G A -1.4875
277 D A -1.8029
278 L A 0.0000
279 Q A -1.2828
280 S A -1.1331
281 S A -0.8404
282 L A -0.5442
283 G A -0.8153
284 A A -0.9685
285 G A -0.8991
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Laboratory of Theory of Biopolymers 2018