Project name: TCR12.1 [mutate: IA15A, IA17A, IA107A, VA9B]

Status: done

Started: 2025-12-29 07:22:21
Settings
Chain sequence(s) A: VKQNSPSLSVQEGRISILNCDYTNSMFDYFLWYKKYPAEGPTFLISISSIKDKNEDGRFTVFLNKSAKHLSLHIVPSQPGDSAVYFCAASDNDMRFGAGTRLTVKPI
C: IQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDMGGGGSGGGGSGGGGSACSHSMKYFFTSVSRPGRGEPRFISVGYVDDTQFVRFDSDAASPRGEPRAPWVEQEGPEYWDRETQKYKRQAQTDRVSLRNLRGYYNQSEAGSHTLQWMCGCDLGPDGRLLRGYDQYAYDGKDYIALNEDLRSWTAADTAAQITQRKWEAAREAEQRRAYLEGTCVEWLRRYLENGKETLQ
B: VTQTPKFQVLKTGQSMTLQCAQDMNHNSMYWYRQDPGMGLRLIYYSASEGTTDKGEVPNGYNVSRLNKREFSLRLESAAPSQTSVYFCATKSSLTYEQYFGPGTRLT
D: SFEVHVCAC
input PDB
Selected Chain(s) A,C,B,D
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues IA15A,IA107A,IA17A,VA9B
Energy difference between WT (input) and mutated protein (by FoldX) 4.46324 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:04:24)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:04:59)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:11)
Show buried residues

Minimal score value
-3.9977
Maximal score value
1.5827
Average score
-0.9201
Total score value
-476.637

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
1 V A -0.8240
2 K A -2.1536
3 Q A 0.0000
4 N A -2.0535
5 S A -1.4288
6 P A -1.0897
7 S A -0.9874
8 L A -0.2708
9 S A -0.7305
10 V A -1.1947
11 Q A -2.1727
12 E A -2.1448
13 G A -1.6263
14 R A -2.1941
15 A A -0.7849 mutated: IA15A
16 S A 0.0000
17 A A -0.1872 mutated: IA17A
18 L A 0.0000
19 N A -1.3091
20 C A 0.0000
21 D A -1.7529
22 Y A 0.0000
23 T A -0.7350
24 N A -0.7004
25 S A -1.0334
26 M A -0.5377
27 F A 0.0000
28 D A 0.0000
29 Y A 0.0000
30 F A 0.0000
31 L A 0.0000
32 W A 0.0000
33 Y A 0.0000
34 K A 0.0000
35 K A -0.4130
36 Y A -0.4492
37 P A -0.5180
38 A A -0.8495
39 E A -1.7853
40 G A -0.7076
41 P A 0.0000
42 T A 0.1542
43 F A 0.6399
44 L A 0.2386
45 I A 0.0000
46 S A -0.4714
47 I A 0.0000
48 S A 0.0000
49 S A 0.0000
50 I A 0.2639
51 K A -1.4895
52 D A -2.6546
53 K A -2.3724
54 N A -2.4343
55 E A -3.2022
56 D A -3.0307
57 G A -1.8244
58 R A -1.2001
59 F A -1.1600
60 T A -1.4091
61 V A 0.0000
62 F A -1.1315
63 L A 0.0000
64 N A -2.5596
65 K A -2.5520
66 S A -1.4776
67 A A -1.2697
68 K A -1.8114
69 H A -1.5794
70 L A 0.0000
71 S A 0.0000
72 L A 0.0000
73 H A -0.1707
74 I A 0.0000
75 V A 0.2565
76 P A -0.5470
77 S A 0.0000
78 Q A -1.5145
79 P A -1.2907
80 G A -0.8741
81 D A 0.0000
82 S A -0.7565
83 A A 0.0000
84 V A -0.3526
85 Y A 0.0000
86 F A 0.0000
87 C A 0.0000
88 A A 0.0000
89 A A 0.0000
90 S A 0.0000
91 D A -0.8467
92 N A -0.8679
93 D A -1.1170
94 M A 0.0000
95 R A -0.8286
96 F A 0.0000
97 G A 0.0000
98 A A -0.8569
99 G A 0.0000
100 T A 0.0000
101 R A -1.6856
102 L A 0.0000
103 T A -1.0866
104 V A 0.0000
105 K A -2.3290
106 P A -1.4087
107 A A -0.9453 mutated: IA107A
1 V B 0.0412
2 T B -0.4087
3 Q B 0.0000
4 T B -0.6015
5 P B -0.6320
6 K B -1.1428
7 F B 0.6780
8 Q B 0.1334
9 A B -0.0633 mutated: VA9B
10 L B -1.0478
11 K B -2.1064
12 T B -1.4810
13 G B -1.8323
14 Q B -2.1734
15 S B -1.9976
16 M B -1.1848
17 T B -1.2336
18 L B 0.0000
19 Q B -1.1159
20 C B 0.0000
21 A B -1.2304
22 Q B 0.0000
23 D B -2.5185
24 M B -1.3461
25 N B -2.3022
26 H B -1.4875
27 N B 0.0000
28 S B 0.0000
29 M B 0.0000
30 Y B 0.1709
31 W B 0.0000
32 Y B 0.0000
33 R B -0.4098
34 Q B -0.5510
35 D B -0.5518
36 P B -0.4882
37 G B -0.5845
38 M B -0.3081
39 G B 0.0000
40 L B 0.0000
41 R B -0.8827
42 L B 0.0000
43 I B 0.0000
44 Y B 0.0000
45 Y B -0.6039
46 S B 0.0000
47 A B -0.7513
48 S B -1.4602
49 E B -2.4134
50 G B -1.5477
51 T B -1.4664
52 T B -1.5382
53 D B -2.2082
54 K B -2.6949
55 G B -1.6029
56 E B -0.9875
57 V B -0.6370
58 P B -1.5584
59 N B -1.7194
60 G B -1.7143
61 Y B 0.0000
62 N B -2.4968
63 V B 0.0000
64 S B -0.5616
65 R B 0.0000
66 L B 0.3360
67 N B -1.2967
68 K B -2.5006
69 R B -3.0311
70 E B -1.6225
71 F B 0.0000
72 S B 0.0000
73 L B 0.0000
74 R B -2.5749
75 L B 0.0000
76 E B -2.9210
77 S B -2.0859
78 A B 0.0000
79 A B -1.0087
80 P B -0.6430
81 S B -0.4022
82 Q B 0.0000
83 T B -0.3225
84 S B 0.0000
85 V B -0.0074
86 Y B 0.0000
87 F B 0.0000
88 C B 0.0000
89 A B 0.0000
90 T B 0.0000
91 K B 0.0000
92 S B -0.2018
93 S B 0.0000
94 L B -0.2978
95 T B -0.3277
96 Y B 0.0000
97 E B -0.0101
98 Q B 0.0000
99 Y B 0.8565
100 F B 0.3341
101 G B 0.0000
102 P B -0.9408
103 G B 0.0000
104 T B 0.0000
105 R B -0.5928
106 L B 0.0000
107 T B -0.2201
1 I C 0.4812
2 Q C -0.3753
3 R C -0.4982
4 T C -0.5381
5 P C 0.0000
6 K C -1.6477
7 I C -0.9038
8 Q C -1.0083
9 V C 0.0000
10 Y C -0.7955
11 S C -1.3042
12 R C -2.1508
13 H C -1.8447
14 P C -1.7838
15 A C -2.2644
16 E C -3.2007
17 N C -2.9977
18 G C -2.1507
19 K C -2.1890
20 S C -1.5364
21 N C 0.0000
22 F C -0.9858
23 L C 0.0000
24 N C 0.0000
25 C C 0.0000
26 Y C 0.3050
27 V C 0.0000
28 S C -0.3523
29 G C -0.8353
30 F C 0.0000
31 H C 0.0000
32 P C -0.4968
33 S C -0.9532
34 D C -1.8494
35 I C -1.3592
36 E C -2.3475
37 V C 0.0000
38 D C -1.9054
39 L C 0.0000
40 L C -2.8512
41 K C -2.9540
42 N C -3.4911
43 G C -3.0547
44 E C -3.6786
45 R C -3.8373
46 I C -2.6744
47 E C -3.3273
48 K C -3.1700
49 V C -2.4044
50 E C -2.7631
51 H C -1.5353
52 S C -0.7405
53 D C -0.6973
54 L C -0.0888
55 S C 0.0000
56 F C 0.0000
57 S C -1.2408
58 K C -2.3461
59 D C -2.5304
60 W C 0.0000
61 S C 0.0000
62 F C 0.0000
63 Y C 0.2171
64 L C 0.0000
65 L C 0.0178
66 Y C -0.4084
67 Y C -0.9434
68 T C 0.0000
69 E C -2.2136
70 F C 0.0000
71 T C -1.3247
72 P C 0.0000
73 T C -2.6721
74 E C -3.4611
75 K C -3.3665
76 D C -2.9438
77 E C -3.7490
78 Y C 0.0000
79 A C 0.0000
80 C C 0.0000
81 R C -2.0249
82 V C 0.0000
83 N C -1.6840
84 H C 0.0000
85 V C 0.8245
86 T C 0.3034
87 L C -0.0860
88 S C -0.5644
89 Q C -1.3222
90 P C -1.4569
91 K C -1.5145
92 I C -0.7061
93 V C -0.9586
94 K C -2.3945
95 W C 0.0000
96 D C -2.3961
97 R C -2.4349
98 D C -2.1448
99 M C -0.7123
100 G C -1.0633
101 G C -1.2352
102 G C -1.0442
103 G C -1.4423
104 S C -1.1574
105 G C -1.3166
106 G C -1.3547
107 G C -1.2012
108 G C -1.2056
109 S C -1.0620
110 G C -1.1997
111 G C -1.2244
112 G C -1.1248
113 G C -0.9292
114 S C -0.4272
115 A C -0.0873
116 C C -0.1602
117 S C -0.7481
118 H C -0.7458
119 S C -0.7241
120 M C 0.0000
121 K C -0.5164
122 Y C 0.0000
123 F C 0.1059
124 F C 0.0000
125 T C 0.0000
126 S C 0.0000
127 V C 0.0000
128 S C 0.0000
129 R C -1.7059
130 P C -1.6517
131 G C -1.8351
132 R C -2.4613
133 G C -1.7985
134 E C -1.4954
135 P C 0.0000
136 R C -1.4613
137 F C 0.0000
138 I C 0.0000
139 S C 0.0000
140 V C 0.0000
141 G C 0.0000
142 Y C -0.8862
143 V C 0.0000
144 D C -1.8622
145 D C -2.2361
146 T C -1.3196
147 Q C -1.1711
148 F C 0.0000
149 V C 0.0000
150 R C -1.2669
151 F C 0.0000
152 D C -1.5037
153 S C -1.5046
154 D C -1.7782
155 A C -1.0353
156 A C -0.5845
157 S C -0.7818
158 P C -1.4474
159 R C -2.2386
160 G C 0.0000
161 E C -1.5064
162 P C -1.7604
163 R C -1.7931
164 A C 0.0000
165 P C -1.4539
166 W C 0.0000
167 V C 0.0000
168 E C -2.7780
169 Q C -2.3306
170 E C 0.0000
171 G C -1.7126
172 P C -2.2628
173 E C -3.0813
174 Y C 0.0000
175 W C -2.6502
176 D C -3.7224
177 R C -3.5898
178 E C 0.0000
179 T C -2.6925
180 Q C -2.7042
181 K C -2.2956
182 Y C 0.0000
183 K C -2.4049
184 R C -1.8049
185 Q C 0.0000
186 A C 0.0000
187 Q C 0.0000
188 T C 0.1065
189 D C 0.0000
190 R C -0.1042
191 V C 0.3856
192 S C 0.0000
193 L C 0.0000
194 R C 0.0000
195 N C 0.0000
196 L C 0.0000
197 R C -0.7564
198 G C 0.0000
199 Y C 0.0000
200 Y C 0.0012
201 N C -0.9546
202 Q C -1.2054
203 S C -1.4671
204 E C -2.2540
205 A C -1.2271
206 G C -1.0854
207 S C -0.9440
208 H C -0.7148
209 T C 0.0000
210 L C 0.0000
211 Q C 0.0000
212 W C 0.0000
213 M C 0.0000
214 C C 0.0000
215 G C 0.0000
216 C C 0.0000
217 D C 0.0000
218 L C 0.0000
219 G C 0.0000
220 P C -1.3420
221 D C -2.4046
222 G C -1.9349
223 R C -2.8440
224 L C -1.2985
225 L C -0.7159
226 R C -1.4717
227 G C 0.0000
228 Y C -0.6062
229 D C 0.0000
230 Q C -0.7795
231 Y C 0.0000
232 A C 0.0000
233 Y C 0.0000
234 D C -0.9288
235 G C 0.0000
236 K C -2.4694
237 D C -2.9869
238 Y C 0.0000
239 I C 0.0000
240 A C -0.7872
241 L C 0.0000
242 N C -2.3781
243 E C -3.2463
244 D C -3.5092
245 L C 0.0000
246 R C -3.6484
247 S C -2.2795
248 W C 0.0000
249 T C -0.5922
250 A C -0.9003
251 A C -1.1950
252 D C -1.2208
253 T C -0.3473
254 A C 0.0000
255 A C 0.0000
256 Q C -1.1416
257 I C -0.6601
258 T C 0.0000
259 Q C -1.4001
260 R C -2.4422
261 K C 0.0000
262 W C 0.0000
263 E C -2.5657
264 A C -1.4517
265 A C -1.6185
266 R C -3.1640
267 E C 0.0000
268 A C 0.0000
269 E C -2.8995
270 Q C -2.5141
271 R C 0.0000
272 R C -2.2032
273 A C -1.5631
274 Y C 0.0000
275 L C 0.0000
276 E C -2.4540
277 G C -1.4932
278 T C -1.2633
279 C C 0.0000
280 V C 0.0000
281 E C -2.7708
282 W C -1.5444
283 L C 0.0000
284 R C -2.7649
285 R C -2.9580
286 Y C 0.0000
287 L C 0.0000
288 E C -3.8299
289 N C -3.1383
290 G C 0.0000
291 K C -3.9977
292 E C -3.3470
293 T C -2.0668
294 L C -2.2902
295 Q C -2.5894
1 S D 0.0000
2 F D 0.0000
3 E D -0.8870
4 V D -0.3029
5 H D 0.0000
6 V D 1.5827
7 C D 0.9252
8 A D 0.0000
9 C D 0.0000
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Laboratory of Theory of Biopolymers 2018