Project name: 1f0n_v4 [mutate: IR53A]

Status: done

Started: 2025-02-18 07:46:09
Settings
Chain sequence(s) A: SRPGLPVEYLQVPSPSMGRDIKVQFQSGGNNSPAVYLLDGLRAQDDYNGWDINTPAFEWYYQSGLSIVMPVGGQSSFYSDWLSPACGKAGCQTYKWETFLTSELPQWLSANRAVKPTGSAAIGLSMAGSSAMILAAYHPQQFIYAGSLSALLDPSQGMGPSLIGAAMGDAGGYKAADMWGPSSDPAWERNDPTQQIPKLVANNTRLWVYCGNGTPNELGGANPAASALENLVRSSNLKFQDAYNAAGGHNAVFNFPPNGTHSWEYWGAQLNAMKGDLQSSLGAG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues IR53A
Energy difference between WT (input) and mutated protein (by FoldX) -1.0581 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                                                       (00:01:06)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:38)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:02)
Show buried residues

Minimal score value
-2.6641
Maximal score value
1.2922
Average score
-0.5528
Total score value
-156.9832

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 -1.1236
3 R A -1.8223
4 P A -1.2046
5 G A -0.9101
6 L A -0.4173
7 P A -0.0322
8 V A 0.3078
9 E A -0.2256
10 Y A 0.1151
11 L A 0.0000
12 Q A -1.7145
13 V A 0.0000
14 P A -1.2995
15 S A 0.0000
16 P A -0.9343
17 S A -0.7511
18 M A 0.0000
19 G A -1.3464
20 R A -1.8873
21 D A -2.0430
22 I A 0.0000
23 K A -1.4050
24 V A 0.0000
25 Q A 0.0000
26 F A 0.0000
27 Q A 0.0000
28 S A -0.7837
29 G A -1.0924
30 G A -1.5505
31 N A -2.2983
32 N A -2.3763
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 -1.1206
43 R A -2.5109
44 A A 0.0000
45 Q A -2.1869
46 D A -2.6641
47 D A -1.6399
48 Y A -0.5487
49 N A 0.0000
50 G A 0.0000
51 W A 0.0000
52 D A -0.8271
53 R A -1.2899 mutated: IR53A
54 N A -1.4327
55 T A 0.0000
56 P A -0.8985
57 A A 0.0000
58 F A 0.0000
59 E A -0.6274
60 W A -0.2495
61 Y A 0.0000
62 Y A 0.0053
63 Q A -1.0617
64 S A 0.0000
65 G A -1.0133
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 -1.4991
74 G A 0.0000
75 Q A -1.4903
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 -0.3929
82 W A 0.0000
83 L A 1.2359
84 S A 0.1766
85 P A -0.2670
86 A A 0.0000
87 C A -0.5359
88 G A -1.2846
89 K A -1.9287
90 A A -0.8631
91 G A -0.5712
92 C A 0.0382
93 Q A -0.6063
94 T A -0.4849
95 Y A 0.0000
96 K A -0.6766
97 W A 0.0000
98 E A 0.0000
99 T A -0.4531
100 F A 0.0000
101 L A 0.0000
102 T A -0.4120
103 S A -0.6580
104 E A -0.8228
105 L A 0.0000
106 P A 0.0000
107 Q A -1.4557
108 W A -0.6235
109 L A 0.0000
110 S A -1.3049
111 A A -0.7550
112 N A -1.0541
113 R A -1.5289
114 A A -1.6660
115 V A 0.0000
116 K A -1.8596
117 P A -1.1953
118 T A -0.9095
119 G A -0.5727
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 -0.1057
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 -0.2976
139 H A -0.5793
140 P A -1.0091
141 Q A -1.4050
142 Q A -0.9621
143 F A 0.0000
144 I A -0.4174
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 0.3224
153 L A 0.0000
154 D A -1.0954
155 P A 0.0000
156 S A -1.4517
157 Q A -1.5937
158 G A -0.6004
159 M A 0.4855
160 G A 0.0000
161 P A -0.2279
162 S A 0.0262
163 L A 0.5025
164 I A 0.0000
165 G A -0.7084
166 A A -0.7296
167 A A -1.0319
168 M A 0.0000
169 G A -1.8487
170 D A -2.5275
171 A A 0.0000
172 G A -1.8447
173 G A -1.8707
174 Y A 0.0000
175 K A -2.0826
176 A A -1.0316
177 A A -0.6359
178 D A -0.3813
179 M A 0.0000
180 W A 0.0000
181 G A 0.0000
182 P A -0.8325
183 S A -0.9400
184 S A -0.8641
185 D A -1.2119
186 P A -1.2800
187 A A -0.9927
188 W A 0.0000
189 E A -2.3804
190 R A -1.9640
191 N A 0.0000
192 D A 0.0000
193 P A 0.0000
194 T A -1.2952
195 Q A -1.7874
196 Q A 0.0000
197 I A 0.0000
198 P A -1.0316
199 K A -1.3923
200 L A 0.0000
201 V A -1.2847
202 A A -0.9120
203 N A -1.4873
204 N A -1.6887
205 T A 0.0000
206 R A -1.1297
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 -0.7393
214 G A 0.0000
215 T A -1.0646
216 P A -1.5751
217 N A -2.1931
218 E A -2.2632
219 L A -1.3248
220 G A -1.3131
221 G A -1.0837
222 A A -0.9239
223 N A -0.9432
224 P A -0.5295
225 A A -0.2619
226 A A 0.0000
227 S A -0.5136
228 A A -0.1384
229 L A 0.4022
230 E A 0.0000
231 N A -1.0033
232 L A 0.1533
233 V A 0.0000
234 R A 0.0000
235 S A -0.4205
236 S A -0.5762
237 N A 0.0000
238 L A -0.0006
239 K A -1.9620
240 F A 0.0000
241 Q A 0.0000
242 D A -2.4990
243 A A -1.7198
244 Y A 0.0000
245 N A -2.3467
246 A A -1.2557
247 A A -0.9086
248 G A -1.1341
249 G A -1.7400
250 H A -1.6647
251 N A -1.2834
252 A A -0.3234
253 V A 1.0067
254 F A 1.2181
255 N A 0.7369
256 F A 1.2922
257 P A 0.1900
258 P A -0.4807
259 N A -0.8621
260 G A 0.0000
261 T A 0.0000
262 H A -0.4952
263 S A -0.4696
264 W A -0.6017
265 E A -1.5332
266 Y A 0.0000
267 W A 0.0000
268 G A 0.0000
269 A A -0.4657
270 Q A 0.0000
271 L A 0.0000
272 N A -0.7267
273 A A -0.5692
274 M A 0.0000
275 K A -1.1066
276 G A -1.2246
277 D A -1.1675
278 L A 0.0000
279 Q A -1.1030
280 S A -0.9444
281 S A -0.6598
282 L A -0.4469
283 G A -0.7522
284 A A -0.9103
285 G A -0.8997
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Laboratory of Theory of Biopolymers 2018