Project name: tgds [mutate: LA12A]

Status: done

Started: 2025-02-20 21:44:55
Settings
Chain sequence(s) A: MSAACWEEPWGLPGGFAKRVLVTGGAGFIASHMIVSLVEDYPNYMIINLDKLDYCASLKNLETISNKQNYKFIQGDICDSHFVKLLFETEKIDIVLHFAAQTHVDLSFVRAFEFTYVNVYGTHVLVSAAHEARVEKFIYVSTDEVYGGSLDKEFDESSPKQPTNPYASSKAAAECFVQSYWEQYKFPVVITRSSNVYGPHQYPEKVIPKFISLLQHNRKCCIHGSGLQTRNFLYATDVVEAFLTVLKKGKPGEIYNIGTNFEMSVVQLAKELIQLIKETNSESEMENWVDYVNDRPTNDMRYPMKSEKIHGLGWRPKVPWKEGIKKTIEWYRENFHNWKNVEKALEPFPV
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues LA12A
Energy difference between WT (input) and mutated protein (by FoldX) 0.55793 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                                                       (00:02:32)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:37)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:15)
Show buried residues

Aggrescan3D profile | tgds [mutate: LA12A] | Chain AM1G27L58K84E113K152W181H223E262W288L312N340-4-2024ResidueScoreResidueScore
Minimal score value
-3.4763
Maximal score value
2.5377
Average score
-0.779
Total score value
-272.6377

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

Show chain Show residues from to
residue index residue name chain Aggrescan3D score mutation
residue index
residue name
chain
Aggrescan3D score
mutation
1 M A 0.9745
2 S A 0.4409
3 A A 0.5897
4 A A 0.5740
5 C A 0.6381
6 W A 0.2442
7 E A -1.7312
8 E A -1.6577
9 P A -0.6459
10 W A 0.5568
11 G A -0.2707
12 A A -0.2032 mutated: LA12A
13 P A -0.4956
14 G A -0.9635
15 G A -0.5507
16 F A -0.2963
17 A A -0.5896
18 K A -1.0691
19 R A -0.9860
20 V A 0.0000
21 L A 0.0000
22 V A 0.0000
23 T A 0.0000
24 G A -0.4033
25 G A 0.0000
26 A A 0.0000
27 G A 0.2694
28 F A 0.3458
29 I A 0.3235
30 A A 0.0000
31 S A 0.0000
32 H A -0.0005
33 M A 0.0000
34 I A 0.0000
35 V A -0.7514
36 S A -1.2401
37 L A 0.0000
38 V A 0.0000
39 E A -2.8692
40 D A -2.7738
41 Y A -1.6539
42 P A -1.8741
43 N A -1.8102
44 Y A -0.9942
45 M A -0.6771
46 I A 0.0000
47 I A 0.0000
48 N A 0.0000
49 L A 0.0000
50 D A -1.4640
51 K A -2.5677
52 L A -1.2911
53 D A -1.8980
54 Y A -0.2217
55 C A -0.0675
56 A A 0.0899
57 S A 0.0000
58 L A -0.6811
59 K A -2.1408
60 N A -1.3594
61 L A 0.0000
62 E A -2.6909
63 T A -1.6386
64 I A 0.0000
65 S A -2.0107
66 N A -2.4941
67 K A -2.6883
68 Q A -2.2480
69 N A 0.0000
70 Y A -1.1431
71 K A -0.7177
72 F A 0.1362
73 I A -0.4751
74 Q A -1.7580
75 G A -1.4949
76 D A -1.4990
77 I A 0.0000
78 C A 0.0000
79 D A -1.6900
80 S A -1.2654
81 H A -1.3772
82 F A -0.8432
83 V A 0.0000
84 K A -1.8743
85 L A -0.5840
86 L A 0.0000
87 F A 0.0000
88 E A -2.4773
89 T A -1.3356
90 E A 0.0000
91 K A -2.5842
92 I A 0.0000
93 D A -1.7891
94 I A 0.0000
95 V A 0.0000
96 L A 0.0000
97 H A 0.0000
98 F A 0.2273
99 A A -0.2809
100 A A -0.1675
101 Q A -0.6966
102 T A -0.3703
103 H A -0.5042
104 V A 0.4418
105 D A 0.4507
106 L A 0.7007
107 S A 0.0000
108 F A 2.5377
109 V A 2.1386
110 R A 0.0911
111 A A 1.1181
112 F A 1.7118
113 E A 0.0534
114 F A 0.0000
115 T A 0.7378
116 Y A 1.2622
117 V A 0.6534
118 N A 0.0000
119 V A 0.7823
120 Y A 0.7007
121 G A 0.0000
122 T A 0.0000
123 H A 0.1183
124 V A 0.0000
125 L A 0.0000
126 V A 0.0000
127 S A -0.9855
128 A A 0.0000
129 A A 0.0000
130 H A -1.9501
131 E A -2.9130
132 A A -2.9012
133 R A -3.1283
134 V A 0.0000
135 E A -1.9544
136 K A -1.4327
137 F A 0.0000
138 I A 0.0000
139 Y A 0.0000
140 V A 0.2478
141 S A 0.0000
142 T A 0.0000
143 D A 0.0000
144 E A -0.5987
145 V A 0.0000
146 Y A 0.0000
147 G A 0.0000
148 G A -1.2126
149 S A -1.2058
150 L A -0.5895
151 D A -2.2067
152 K A -2.8115
153 E A -3.1063
154 F A 0.0000
155 D A -2.2819
156 E A -1.3171
157 S A -0.7055
158 S A 0.0000
159 P A -0.9672
160 K A -1.2622
161 Q A -1.6197
162 P A -1.0036
163 T A -0.7437
164 N A 0.0360
165 P A 0.7024
166 Y A -0.0753
167 A A 0.0000
168 S A -0.4167
169 S A 0.0000
170 K A 0.0000
171 A A 0.0000
172 A A 0.4649
173 A A 0.0000
174 E A 0.0000
175 C A 1.0080
176 F A 0.9913
177 V A 0.0000
178 Q A -0.5492
179 S A -0.6457
180 Y A -0.6895
181 W A -1.4524
182 E A -2.4999
183 Q A -1.8660
184 Y A -0.5317
185 K A -1.9164
186 F A 0.0000
187 P A -1.4868
188 V A 0.0000
189 V A 0.0000
190 I A 0.0000
191 T A 0.0000
192 R A 0.0000
193 S A 0.0000
194 S A 0.0000
195 N A -0.3580
196 V A 0.0000
197 Y A 0.0000
198 G A 0.0000
199 P A -0.5099
200 H A -0.2319
201 Q A 0.0000
202 Y A -0.1738
203 P A 0.0000
204 E A -0.9604
205 K A -0.9125
206 V A -0.1277
207 I A 0.0000
208 P A 0.0000
209 K A -0.4169
210 F A 0.0000
211 I A 0.0000
212 S A 0.0000
213 L A 0.0000
214 L A 0.0000
215 Q A -1.7258
216 H A -1.9853
217 N A -2.8964
218 R A -3.0274
219 K A -2.8654
220 C A 0.0000
221 C A -0.2166
222 I A 0.0000
223 H A -0.6475
224 G A -1.0293
225 S A -0.1149
226 G A 0.0000
227 L A 0.7882
228 Q A -0.2190
229 T A -0.2648
230 R A -0.6804
231 N A 0.0000
232 F A 0.0000
233 L A 0.0000
234 Y A 0.0000
235 A A 0.0000
236 T A -0.6189
237 D A 0.0000
238 V A 0.0000
239 V A 0.0000
240 E A -1.9131
241 A A 0.0000
242 F A 0.0000
243 L A 0.0000
244 T A 0.0000
245 V A 0.0000
246 L A 0.0000
247 K A -2.4946
248 K A -2.4963
249 G A -2.0253
250 K A -2.2987
251 P A -1.6001
252 G A -1.3143
253 E A -1.0860
254 I A -0.5791
255 Y A 0.0000
256 N A 0.0000
257 I A 0.0000
258 G A 0.0000
259 T A -1.1197
260 N A -1.4577
261 F A -0.6392
262 E A -1.2837
263 M A -0.6130
264 S A 0.0000
265 V A -0.0715
266 V A -0.1543
267 Q A -1.4038
268 L A 0.0000
269 A A 0.0000
270 K A -1.8663
271 E A -1.5813
272 L A 0.0000
273 I A -1.6331
274 Q A -1.7544
275 L A 0.0000
276 I A 0.0000
277 K A -2.9286
278 E A -2.8335
279 T A -2.1491
280 N A -2.0255
281 S A -2.1420
282 E A -2.8410
283 S A -2.7932
284 E A -3.1699
285 M A -2.9486
286 E A -2.7986
287 N A -2.5986
288 W A -2.4916
289 V A -1.1332
290 D A -0.6316
291 Y A 0.3094
292 V A -0.2904
293 N A -1.7994
294 D A -1.7580
295 R A -2.1261
296 P A -1.7529
297 T A -1.5987
298 N A -1.6153
299 D A -0.9264
300 M A -0.7122
301 R A -1.2078
302 Y A 0.0000
303 P A -1.9075
304 M A 0.0000
305 K A -2.4666
306 S A 0.0000
307 E A -2.9091
308 K A -2.0336
309 I A 0.0000
310 H A -1.9898
311 G A -1.5398
312 L A -1.6104
313 G A -1.4508
314 W A 0.0000
315 R A -2.8969
316 P A -2.1562
317 K A -2.3440
318 V A -1.5085
319 P A -1.3510
320 W A -1.4742
321 K A -2.5638
322 E A -2.8058
323 G A 0.0000
324 I A 0.0000
325 K A -3.0609
326 K A -2.9047
327 T A 0.0000
328 I A 0.0000
329 E A -3.1186
330 W A -2.0235
331 Y A 0.0000
332 R A -2.3452
333 E A -2.8489
334 N A 0.0000
335 F A 0.0000
336 H A -2.3186
337 N A -2.4541
338 W A -2.1390
339 K A -2.9929
340 N A -2.5297
341 V A -2.5667
342 E A -3.4763
343 K A -3.4679
344 A A -2.2855
345 L A -2.1802
346 E A -2.5757
347 P A -0.6745
348 F A 0.7393
349 P A 0.8686
350 V A 1.8325
residue index residue name chain Aggrescan3D score
mutation
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Laboratory of Theory of Biopolymers 2018