Project name: ag1 [mutate: IR53A] [mutate: LR163A] [mutate: YD83A]

Status: done

Started: 2025-02-19 04:24:18
Settings
Chain sequence(s) A: SRPGLPVEYLQVPSPSMGRDIKVQFQSGGNNSPAVYLLDGLRAQDDYNGWDRNTPAFEWYYQSGLSIVMPVGGQSSFYSDWYSPACGKAGCQTYKWETFLTSELPQWLSANRAVKPTGSAAIGLSMAGSSAMILAAYHPQQFIYAGSLSALLDPSQGMGPSRIGLAMGDAGGYKAADMWGPSSDPAWERNDPTQQIPKLVANNTRLWVYCGNGTPNELGGANIPAEFLENFVRSSNLKFQDAYNAAGGHNAVFNFPPNGTHSWEYWGAQLNAMKGDLQSSLGAG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues YD83A
Energy difference between WT (input) and mutated protein (by FoldX) 1.1202 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                                                       (00:00:48)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:53)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)
Show buried residues

Minimal score value
-2.7397
Maximal score value
1.869
Average score
-0.5438
Total score value
-154.4498

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 0.0029
10 Y A 0.3385
11 L A 0.0000
12 Q A -1.4911
13 V A 0.0000
14 P A -1.4447
15 S A 0.0000
16 P A -0.9233
17 S A -0.7094
18 M A 0.0000
19 G A -1.2783
20 R A -1.7521
21 D A -2.1689
22 I A 0.0000
23 K A -1.2764
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 -1.0620
30 G A -1.5388
31 N A -2.2921
32 N A -2.3269
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 -1.0463
43 R A -2.4526
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 -1.3809
82 W A 0.0000
83 D A -2.1634 mutated: YD83A
84 S A -1.4836
85 P A -0.8934
86 A A 0.0000
87 C A -0.4178
88 G A -1.1436
89 K A -1.8660
90 A A -0.7894
91 G A -0.4389
92 C A 0.1984
93 Q A -0.3415
94 T A -0.7336
95 Y A 0.0000
96 K A -1.2540
97 W A 0.0000
98 E A 0.0000
99 T A -0.4793
100 F A 0.0000
101 L A 0.0000
102 T A -0.3469
103 S A -0.5989
104 E A -0.7300
105 L A 0.0000
106 P A 0.0000
107 Q A -1.5278
108 W A -0.8966
109 L A 0.0000
110 S A -1.4123
111 A A -0.9024
112 N A -1.2816
113 R A -1.7568
114 A A -1.7492
115 V A 0.0000
116 K A -1.6631
117 P A -1.0895
118 T A -0.7296
119 G A -0.4000
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 -0.1265
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 -0.2484
139 H A -0.5069
140 P A -0.8635
141 Q A -1.2421
142 Q A 0.0000
143 F A 0.0000
144 I A -0.0728
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 0.0617
153 L A 0.0000
154 D A -1.1478
155 P A 0.0000
156 S A -1.3444
157 Q A -1.5978
158 G A -0.8541
159 M A -0.1083
160 G A 0.0000
161 P A -0.4098
162 S A -0.1597
163 R A 0.0077
164 I A 0.0000
165 G A -0.2685
166 L A 0.4884
167 A A -0.4803
168 M A 0.0000
169 G A -1.2669
170 D A -2.0562
171 A A 0.0000
172 G A -1.7271
173 G A -1.5468
174 Y A -1.2812
175 K A -1.7755
176 A A -0.8628
177 A A -1.1258
178 D A -1.2751
179 M A 0.0000
180 W A 0.0000
181 G A -1.1124
182 P A -0.8734
183 S A -0.9549
184 S A -0.8645
185 D A -1.1748
186 P A -1.0681
187 A A -1.1044
188 W A 0.0000
189 E A -1.8220
190 R A -1.3104
191 N A 0.0000
192 D A 0.0000
193 P A 0.0000
194 T A -1.2910
195 Q A -1.7731
196 Q A 0.0000
197 I A 0.0000
198 P A -0.9959
199 K A -1.2715
200 L A 0.0000
201 V A -1.1591
202 A A -0.8875
203 N A -1.4221
204 N A -1.5707
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 -0.7797
214 G A 0.0000
215 T A -0.6251
216 P A -1.3570
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 1.8434
225 P A 0.9019
226 A A 0.0000
227 E A 0.4247
228 F A 1.8690
229 L A 1.1557
230 E A 0.0000
231 N A -0.7009
232 F A 0.3758
233 V A 0.0000
234 R A -0.6094
235 S A -0.6894
236 S A 0.0000
237 N A 0.0000
238 L A -0.6644
239 K A -2.0480
240 F A 0.0000
241 Q A -1.6698
242 D A -2.6544
243 A A -1.8087
244 Y A 0.0000
245 N A -2.3014
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 0.2251
254 F A 0.5039
255 N A 0.0932
256 F A 0.1294
257 P A -0.2878
258 P A -0.6362
259 N A -0.9261
260 G A 0.0000
261 T A 0.0000
262 H A -0.1760
263 S A -0.5333
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 -0.3354
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