Project name: JM_FL_TCR

Status: done

Started: 2026-06-20 13:30:21
Settings
Chain sequence(s) A: NAGVTQTPKFRILKIGQSMTLQCTQDMNHNYMYWYRQDPGMGLKLIYYSVGAGITDKGEVPNGYNVSRSTTEDFPLRLELAAPSQTSVYFCASRLRTGTMSTDTQYFGPGTRLTVLEDLRNVTPPKVSLFEPSKAEIANKQKATLVCLARGFFPDHVELSWWVNGKEVHSGVCTDPQAYKESNYSYCLSSRLRVSATFWHNPRNHFRCQVQFHGLSEEDKWPEGSPKPVTQNISAEAWGRADCGITSASYQQGVLSATILYEILLGKATLYAVLVSTLVVMAMVKRKNS
B: QKEVEQNSGPLSVPEGAIASLNCTYSDRVSQSFFWYRQYSGKSPELIMSIYSNGDKEDGRFTAQLNKASQYVSLLIRDSQPSDSATYLCAVNSGYSTLTFGKGTMLLVSPNIQNPEPAVYQLKDPRSQDSTLCLFTDFDSQINVPKTMESGTFITDKCVLDMKAMDSKSNGAIAWSNQTSFTCQDIFKETNATYPSSDVPCDATLTEKSFETDMNLNFQNLLVIVLRILLLKVAGFNLLMTLRLWSS
input PDB
Selected Chain(s) A,B
Distance of aggregation 5 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:59)
Show buried residues

Minimal score value
-2.4471
Maximal score value
1.9885
Average score
-0.2366
Total score value
-126.8163

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 N A -1.2622
2 A A -0.2002
3 G A -0.0879
4 V A 0.1522
5 T A -0.0222
6 Q A 0.0000
7 T A -0.0854
8 P A -0.3492
9 K A -1.4990
10 F A -0.0901
11 R A -0.1682
12 I A 0.0000
13 L A 0.0000
14 K A -0.6726
15 I A 0.7551
16 G A -0.0700
17 Q A -0.4683
18 S A -0.4746
19 M A 0.1069
20 T A -0.1384
21 L A 0.0000
22 Q A -0.6233
23 C A 0.0000
24 T A -0.0794
25 Q A 0.0000
26 D A -1.7554
27 M A -0.3572
28 N A -1.2392
29 H A 0.0000
30 N A -0.3245
31 Y A 0.1636
32 M A 0.0000
33 Y A 0.0000
34 W A 0.0000
35 Y A 0.0000
36 R A -0.2222
37 Q A -0.2276
38 D A -0.3762
39 P A -0.3929
40 G A -0.4234
41 M A 0.4034
42 G A -0.1526
43 L A 0.0073
44 K A -0.6146
45 L A 0.0000
46 I A 0.0000
47 Y A 0.0000
48 Y A 0.1645
49 S A 0.0000
50 V A 0.5289
51 G A 0.0056
52 A A -0.0548
53 G A -0.1408
54 I A 1.6953
55 T A 0.0521
56 D A -1.6042
57 K A -1.9533
58 G A -0.7465
59 E A -1.7751
60 V A 0.0239
61 P A -0.2081
62 N A -1.3511
63 G A -0.6208
64 Y A 0.0000
65 N A -0.9760
66 V A 0.0000
67 S A -0.1188
68 R A 0.0000
69 S A -0.2190
70 T A -0.0753
71 T A -0.2119
72 E A -1.1306
73 D A -0.6645
74 F A 0.0000
75 P A -0.1151
76 L A 0.0000
77 R A -1.0316
78 L A 0.0000
79 E A -1.5668
80 L A 1.1654
81 A A 0.0000
82 A A -0.0060
83 P A -0.1844
84 S A -0.2397
85 Q A 0.0000
86 T A -0.0259
87 S A 0.0000
88 V A 0.2619
89 Y A 0.0000
90 F A 0.0000
91 C A 0.0000
92 A A 0.0000
93 S A 0.0000
94 R A 0.0000
95 L A 0.4848
96 R A -0.2224
97 T A -0.2103
98 G A -0.4919
99 T A -0.1322
100 M A 0.0747
101 S A -0.2030
102 T A -0.1090
103 D A 0.0000
104 T A -0.0119
105 Q A 0.0000
106 Y A 0.6990
107 F A 0.3280
108 G A 0.0000
109 P A -0.2549
110 G A 0.0000
111 T A 0.0000
112 R A -0.3935
113 L A 0.0000
114 T A 0.0000
115 V A 0.0000
116 L A 0.0000
117 E A -1.9001
118 D A -0.7719
119 L A 0.0000
120 R A -1.8989
121 N A -0.6365
122 V A 0.0000
123 T A -0.0472
124 P A -0.0655
125 P A 0.0000
126 K A -1.7000
127 V A 0.0000
128 S A -0.0315
129 L A 0.0000
130 F A 0.0000
131 E A -0.1804
132 P A -0.0592
133 S A 0.0000
134 K A -0.7945
135 A A 0.0000
136 E A 0.0000
137 I A 0.0000
138 A A -0.1955
139 N A -1.3085
140 K A -0.5859
141 Q A -0.7927
142 K A -0.4282
143 A A 0.0000
144 T A 0.0000
145 L A 0.0000
146 V A 0.0000
147 C A 0.0000
148 L A 0.0000
149 A A 0.0000
150 R A -0.5572
151 G A -0.2586
152 F A 0.0000
153 F A 0.0000
154 P A 0.0000
155 D A -0.3888
156 H A 0.0000
157 V A 0.0795
158 E A -0.6069
159 L A 0.0626
160 S A -0.0168
161 W A 0.0000
162 W A -0.0127
163 V A 0.0000
164 N A -0.7239
165 G A -0.8834
166 K A -2.1165
167 E A -2.0296
168 V A -0.1375
169 H A -0.9549
170 S A -0.3587
171 G A 0.0000
172 V A 0.3353
173 C A 0.1329
174 T A -0.0055
175 D A 0.0000
176 P A -0.4706
177 Q A -1.2421
178 A A -0.1620
179 Y A -0.0474
180 K A -1.7206
181 E A -0.8304
182 S A -0.5343
183 N A -1.1194
184 Y A 0.8334
185 S A 0.1515
186 Y A -0.0727
187 C A 0.0000
188 L A 0.0000
189 S A 0.0000
190 S A 0.0000
191 R A 0.0000
192 L A 0.0000
193 R A 0.0000
194 V A 0.1667
195 S A -0.0369
196 A A 0.0000
197 T A 0.1157
198 F A 0.7113
199 W A 0.0000
200 H A 0.0000
201 N A 0.0000
202 P A -0.2844
203 R A -0.5496
204 N A 0.0000
205 H A -0.0731
206 F A 0.0000
207 R A -0.6132
208 C A 0.0000
209 Q A -0.1531
210 V A 0.0000
211 Q A -0.5029
212 F A 0.0000
213 H A -0.1271
214 G A 0.0214
215 L A 0.0000
216 S A -0.3623
217 E A -2.1535
218 E A -2.1474
219 D A 0.0000
220 K A -1.6725
221 W A -0.1886
222 P A -0.4568
223 E A -1.9314
224 G A -0.8206
225 S A -0.2791
226 P A -0.3472
227 K A -0.4062
228 P A 0.0000
229 V A 0.8001
230 T A -0.0146
231 Q A -0.6515
232 N A -1.3234
233 I A 0.1221
234 S A -0.0704
235 A A 0.0000
236 E A -1.5283
237 A A 0.0000
238 W A 0.9874
239 G A 0.0000
240 R A -1.3871
241 A A -0.5707
242 D A -1.7590
243 C A -0.2180
244 G A -0.0150
245 I A 1.4141
246 T A 0.2621
247 S A 0.0000
248 A A 0.0197
249 S A -0.0391
250 Y A 0.4210
251 Q A -0.4892
252 Q A -1.3222
253 G A -0.5390
254 V A 0.0000
255 L A 0.9768
256 S A 0.0297
257 A A -0.0121
258 T A 0.0000
259 I A 1.6786
260 L A 1.6027
261 Y A 0.0593
262 E A -1.4330
263 I A 1.7929
264 L A 0.9823
265 L A 0.2134
266 G A -0.6140
267 K A -1.7596
268 A A -0.3052
269 T A 0.2481
270 L A 1.6631
271 Y A 0.9523
272 A A 0.4395
273 V A 1.9885
274 L A 1.5071
275 V A 0.0000
276 S A -0.0640
277 T A 0.0694
278 L A 0.7034
279 V A 0.0000
280 V A 1.7920
281 M A 1.2444
282 A A 0.2788
283 M A 0.8058
284 V A 1.2768
285 K A -1.7614
286 R A -2.4471
287 K A -2.2555
288 N A -1.6164
289 S A -0.4405
1 Q B -1.3846
2 K B -1.5596
3 E B -1.8661
4 V B -0.4788
5 E B -1.7868
6 Q B 0.0000
7 N B -1.3121
8 S B -0.4800
9 G B -0.2055
10 P B -0.1874
11 L B 0.2573
12 S B -0.0481
13 V B 0.0971
14 P B -0.2675
15 E B -0.3511
16 G B -0.7412
17 A B 0.2589
18 I B 1.6670
19 A B 0.0000
20 S B -0.1164
21 L B 0.0000
22 N B -0.4352
23 C B 0.0000
24 T B 0.0189
25 Y B 0.0000
26 S B -0.2286
27 D B -0.6220
28 R B -1.5728
29 V B 1.4424
30 S B 0.0000
31 Q B -0.4942
32 S B 0.0000
33 F B 0.0000
34 F B 0.0000
35 W B 0.0000
36 Y B 0.0000
37 R B -0.2468
38 Q B 0.0000
39 Y B 0.3894
40 S B -0.1423
41 G B -0.7920
42 K B -1.7890
43 S B -0.3439
44 P B 0.0000
45 E B -1.7705
46 L B 0.0024
47 I B 0.3880
48 M B 0.0000
49 S B -0.0498
50 I B 0.0000
51 Y B 0.8063
52 S B -0.2939
53 N B -1.3664
54 G B -0.8642
55 D B -2.1086
56 K B -1.8561
57 E B -2.3694
58 D B -2.2098
59 G B -0.9054
60 R B -0.6705
61 F B 0.0918
62 T B 0.0000
63 A B 0.0000
64 Q B -0.5810
65 L B 0.0000
66 N B -0.8353
67 K B -0.6901
68 A B -0.0785
69 S B -0.2309
70 Q B -0.1877
71 Y B 0.3851
72 V B 0.0000
73 S B 0.0000
74 L B 0.0000
75 L B 0.1910
76 I B 0.0000
77 R B -0.9127
78 D B -2.0012
79 S B 0.0000
80 Q B -0.4310
81 P B -0.1479
82 S B -0.2190
83 D B 0.0000
84 S B 0.0203
85 A B 0.0000
86 T B 0.0560
87 Y B 0.0000
88 L B 0.0000
89 C B 0.0000
90 A B 0.0000
91 V B 0.0000
92 N B 0.0000
93 S B 0.0000
94 G B -0.1154
95 Y B 0.8666
96 S B 0.1078
97 T B -0.0249
98 L B 0.0000
99 T B 0.0274
100 F B 0.2314
101 G B 0.0000
102 K B -1.7163
103 G B -0.3583
104 T B 0.0000
105 M B 0.4341
106 L B 0.0000
107 L B 0.5670
108 V B 0.0000
109 S B -0.0594
110 P B 0.0000
111 N B -0.9099
112 I B -0.1105
113 Q B -1.3773
114 N B -1.5054
115 P B -0.6517
116 E B -1.8411
117 P B -0.3788
118 A B 0.0000
119 V B 0.0000
120 Y B 0.0000
121 Q B -0.5400
122 L B 0.0000
123 K B -1.7000
124 D B 0.0000
125 P B -0.4007
126 R B -1.8848
127 S B -0.7056
128 Q B -1.5483
129 D B -2.0136
130 S B -0.3775
131 T B -0.0398
132 L B 0.0000
133 C B 0.0000
134 L B 0.0000
135 F B 0.0000
136 T B 0.0000
137 D B -0.1887
138 F B 0.0000
139 D B -0.3501
140 S B -0.3053
141 Q B -1.1511
142 I B -0.1600
143 N B -1.2190
144 V B 0.0000
145 P B -0.3657
146 K B -1.7122
147 T B -0.1317
148 M B 0.7285
149 E B -1.6205
150 S B -0.5939
151 G B -0.3444
152 T B 0.0000
153 F B 0.3589
154 I B 0.0000
155 T B 0.0000
156 D B -1.8613
157 K B -0.7066
158 C B 0.0890
159 V B 0.4810
160 L B 0.0000
161 D B -1.0463
162 M B 0.0000
163 K B -1.8795
164 A B -0.1123
165 M B 0.4503
166 D B -1.8382
167 S B -0.4383
168 K B -0.5757
169 S B 0.0000
170 N B 0.0000
171 G B 0.0000
172 A B 0.0000
173 I B 0.0000
174 A B 0.0000
175 W B 0.0000
176 S B -0.2623
177 N B -1.4343
178 Q B -1.1167
179 T B -0.2673
180 S B -0.1771
181 F B 0.2180
182 T B 0.0020
183 C B 0.0000
184 Q B -1.4938
185 D B -1.7706
186 I B 0.0870
187 F B 0.0000
188 K B -2.0295
189 E B -2.1292
190 T B -0.5683
191 N B -1.2732
192 A B -0.2380
193 T B -0.0074
194 Y B 0.2965
195 P B -0.0216
196 S B -0.2588
197 S B -0.5726
198 D B -1.7706
199 V B -0.0626
200 P B -0.1548
201 C B -0.0261
202 D B -1.1621
203 A B -0.2466
204 T B -0.0373
205 L B 0.1443
206 T B 0.0000
207 E B -1.7143
208 K B -1.9562
209 S B -0.2011
210 F B 0.4459
211 E B -1.2940
212 T B -0.4090
213 D B -0.2782
214 M B 0.7398
215 N B -1.0823
216 L B 0.0000
217 N B -0.3778
218 F B 1.7624
219 Q B 0.0176
220 N B -0.1043
221 L B 1.5914
222 L B 0.8971
223 V B 0.6077
224 I B 1.8734
225 V B 1.9818
226 L B 0.0000
227 R B -1.5191
228 I B 1.1919
229 L B 1.1637
230 L B 0.6579
231 L B 1.2843
232 K B -1.3925
233 V B -0.1237
234 A B 0.0271
235 G B -0.0037
236 F B 1.1553
237 N B 0.0000
238 L B 1.8246
239 L B 1.8451
240 M B 0.3892
241 T B 0.2822
242 L B 1.2149
243 R B -1.5243
244 L B 0.1200
245 W B 1.1916
246 S B -0.0379
247 S B -0.2506
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Laboratory of Theory of Biopolymers 2018