Project name: ag1 [mutate: IR53A] [mutate: LE163A]

Status: done

Started: 2025-02-19 04:08:16
Settings
Chain sequence(s) A: SRPGLPVEYLQVPSPSMGRDIKVQFQSGGNNSPAVYLLDGLRAQDDYNGWDRNTPAFEWYYQSGLSIVMPVGGQSSFYSDWYSPACGKAGCQTYKWETFLTSELPQWLSANRAVKPTGSAAIGLSMAGSSAMILAAYHPQQFIYAGSLSALLDPSQGMGPSLIGLAMGDAGGYKAADMWGPSSDPAWERNDPTQQIPKLVANNTRLWVYCGNGTPNELGGANIPAEFLENFVRSSNLKFQDAYNAAGGHNAVFNFPPNGTHSWEYWGAQLNAMKGDLQSSLGAG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues LE163A
Energy difference between WT (input) and mutated protein (by FoldX) 1.81082 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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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                                                       (00:00:47)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:56)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:46)
Show buried residues

Minimal score value
-2.7397
Maximal score value
2.1067
Average score
-0.4977
Total score value
-141.3523

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 -1.1413
3 R A -1.7362
4 P A -1.1589
5 G A -0.9150
6 L A -0.4539
7 P A -0.0362
8 V A 0.3104
9 E A 0.0035
10 Y A 0.3396
11 L A 0.0000
12 Q A -1.4861
13 V A 0.0000
14 P A -1.4440
15 S A 0.0000
16 P A -0.9240
17 S A -0.7073
18 M A 0.0000
19 G A -1.2786
20 R A -1.7515
21 D A -2.1674
22 I A 0.0000
23 K A -1.2745
24 V A 0.0000
25 Q A 0.0000
26 F A 0.0000
27 Q A 0.0000
28 S A -0.7899
29 G A -1.0617
30 G A -1.5385
31 N A -2.2916
32 N A -2.3263
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 -1.0461
43 R A -2.4524
44 A A 0.0000
45 Q A -2.2012
46 D A -2.7397
47 D A -1.7555
48 Y A -0.5105
49 N A 0.0000
50 G A 0.0000
51 W A 0.0000
52 D A -0.8557
53 R A -1.2222
54 N A -1.5042
55 T A 0.0000
56 P A -1.0896
57 A A 0.0000
58 F A 0.0000
59 E A -1.1438
60 W A -0.6440
61 Y A 0.0000
62 Y A -0.1773
63 Q A -1.1324
64 S A 0.0000
65 G A -1.0009
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 0.0000
74 G A 0.0000
75 Q A -1.3549
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 -0.6376
82 W A 0.0000
83 Y A 0.9401
84 S A 0.0153
85 P A -0.2732
86 A A 0.0000
87 C A -0.4230
88 G A -1.1441
89 K A -1.8664
90 A A -0.7894
91 G A -0.4389
92 C A 0.1984
93 Q A -0.3458
94 T A -0.4023
95 Y A 0.0000
96 K A -0.8300
97 W A 0.0000
98 E A 0.0000
99 T A -0.4741
100 F A 0.0000
101 L A 0.0000
102 T A -0.3476
103 S A -0.6005
104 E A -0.7326
105 L A 0.0000
106 P A 0.0000
107 Q A -1.5295
108 W A -0.8988
109 L A 0.0000
110 S A -1.4131
111 A A -0.9031
112 N A -1.2821
113 R A -1.7568
114 A A -1.7492
115 V A 0.0000
116 K A -1.6615
117 P A -1.0908
118 T A -0.7296
119 G A -0.3998
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 -0.0903
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 -0.2498
139 H A -0.5078
140 P A -0.8652
141 Q A -1.2421
142 Q A 0.0000
143 F A 0.0000
144 I A -0.0727
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 0.1241
153 L A 0.0000
154 D A -1.1018
155 P A 0.0000
156 S A -1.2491
157 Q A -1.5022
158 G A -0.7064
159 M A 0.1802
160 G A 0.0000
161 P A -0.3692
162 S A -0.1492
163 E A -0.1105 mutated: LE163A
164 I A 0.0000
165 G A -0.3061
166 L A 0.4120
167 A A -0.5353
168 M A 0.0000
169 G A -1.2912
170 D A -2.0570
171 A A 0.0000
172 G A -1.7276
173 G A -1.5479
174 Y A -1.2818
175 K A -1.7720
176 A A -0.8723
177 A A -0.6151
178 D A -0.4134
179 M A 0.0000
180 W A 0.0000
181 G A 0.0000
182 P A -0.7609
183 S A -0.8103
184 S A -0.7111
185 D A -0.8719
186 P A -0.9193
187 A A -0.6324
188 W A 0.0000
189 E A -1.7599
190 R A -1.2702
191 N A 0.0000
192 D A 0.0000
193 P A 0.0000
194 T A -1.2877
195 Q A -1.7704
196 Q A 0.0000
197 I A 0.0000
198 P A -1.0039
199 K A -1.2877
200 L A 0.0000
201 V A -1.1645
202 A A -0.8932
203 N A -1.4264
204 N A -1.5733
205 T A 0.0000
206 R A -0.6271
207 L A 0.0000
208 W A 0.0000
209 V A 0.0000
210 Y A 0.0000
211 C A 0.0000
212 G A 0.0000
213 N A -0.7005
214 G A 0.0000
215 T A -0.6238
216 P A -1.3563
217 N A -1.7385
218 E A -1.9550
219 L A -0.7615
220 G A -0.9545
221 G A -0.7030
222 A A -0.5048
223 N A 0.1256
224 I A 1.8920
225 P A 0.9934
226 A A 0.0000
227 E A 0.5694
228 F A 2.1067
229 L A 1.5740
230 E A 0.0000
231 N A -0.4600
232 F A 0.7740
233 V A 0.0000
234 R A -0.4779
235 S A -0.6219
236 S A 0.0000
237 N A 0.0000
238 L A -0.6651
239 K A -2.0434
240 F A 0.0000
241 Q A -1.6686
242 D A -2.6527
243 A A -1.8073
244 Y A 0.0000
245 N A -2.3007
246 A A -1.2579
247 A A -0.9077
248 G A -1.0767
249 G A -1.6796
250 H A -1.6332
251 N A -1.1722
252 A A -0.5411
253 V A 0.2253
254 F A 0.5038
255 N A 0.0938
256 F A 0.1305
257 P A -0.2864
258 P A -0.6346
259 N A -0.9243
260 G A 0.0000
261 T A 0.0000
262 H A -0.0921
263 S A -0.4992
264 W A -0.5884
265 E A -0.9130
266 Y A 0.0000
267 W A 0.0000
268 G A 0.0000
269 A A -0.4457
270 Q A -0.5857
271 L A 0.0000
272 N A -1.0527
273 A A -0.7019
274 M A 0.0000
275 K A -1.1682
276 G A -1.1736
277 D A -0.8918
278 L A 0.0000
279 Q A -1.0130
280 S A -0.8605
281 S A -0.4860
282 L A -0.3353
283 G A -0.7216
284 A A -0.8849
285 G A -0.9023
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Laboratory of Theory of Biopolymers 2018