Project name: AMS155

Status: done

Started: 2021-02-26 16:48:35
Settings
Chain sequence(s) A: AIQLTQSPSSLSASVGDRVTITCRASQGISSYLAWYQQKPGKAPKLLIYAASTLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQLNSYPITFGQGTRLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGECEVQLLESGGGLLQPGESLRLSCAASGFTFSNYAMSWVRQAPGKGLEWVSVISGSGGSTYYADSVKGRYTISRDNSKNTLYLQMNGLRAEDTAVFYCATRGDGDYHESFRGRNLYFHYYGLDVWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:01:39)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:01:39)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:01:39)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:01:39)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:01:40)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:43)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)
Show buried residues

Minimal score value
-3.3678
Maximal score value
2.9562
Average score
-0.624
Total score value
-422.4512

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 A A -0.5340
2 I A 0.0000
3 Q A -1.7054
4 L A 0.0000
5 T A -1.3452
6 Q A 0.0000
7 S A -0.7596
8 P A -0.3973
9 S A -0.5996
10 S A -0.2603
11 L A 0.1994
12 S A -0.4762
13 A A -0.6729
14 S A -0.5843
15 V A 0.4045
16 G A -0.5435
17 D A -1.6293
18 R A -2.3423
19 V A 0.0000
20 T A -0.5144
21 I A 0.0000
22 T A -0.7912
23 C A 0.0000
24 R A -2.4073
25 A A 0.0000
26 S A -1.5667
27 Q A -1.6919
28 G A -1.3628
29 I A 0.0000
30A S A -0.3257
31 S A -0.2611
32 Y A 0.3476
33 L A 0.0000
34 A A 0.0000
35 W A 0.0000
36 Y A 0.0000
37 Q A 0.0000
38 Q A 0.0000
39 K A -1.1832
40 P A -1.3297
41 G A -1.5470
42 K A -2.4893
43 A A -1.6414
44 P A 0.0000
45 K A -1.7451
46 L A 0.0000
47 L A 0.0000
48 I A 0.0000
49 Y A 0.1664
50 A A 0.0885
51 A A 0.0000
52 S A -0.2523
53 T A 0.0402
54 L A 0.2060
55 Q A -0.4044
56 S A -0.4141
57 G A -0.6551
58 V A -0.3873
59 P A -0.3974
60 S A -0.4979
61 R A -0.8857
62 F A 0.0000
63 S A -0.3732
64 G A -0.2530
65 S A -0.6180
66 G A -1.0029
67 S A -0.9427
68 G A -1.2883
69 T A -1.7027
70 D A -2.0924
71 F A 0.0000
72 T A -0.7391
73 L A 0.0000
74 T A -0.6349
75 I A 0.0000
76 S A -1.3354
77 S A -1.1845
78 L A 0.0000
79 Q A -0.9430
80 P A -0.8136
81 E A -1.7349
82 D A 0.0000
83 F A -0.4321
84 A A 0.0000
85 T A -0.2397
86 Y A 0.0000
87 Y A 0.0000
88 C A 0.0000
89 Q A 0.0000
90 Q A 0.0000
91 L A 0.0000
92 N A 0.0000
93 S A 1.3606
93A Y A 0.7951
95 P A -0.1851
96 I A 0.1299
97 T A -0.3986
98 F A 0.0000
99 G A 0.0000
100 Q A -1.7170
101 G A -1.0818
102 T A 0.0000
103 R A -0.2665
104 L A 0.0000
105 E A 0.0000
106 I A -0.5215
107 K A -1.1055
108 R A -1.3678
109 T A -0.1259
110 V A 1.1179
111 A A 0.4649
112 A A -0.0030
113 P A 0.0000
114 S A -0.1681
115 V A 0.0000
116 F A -0.0089
117 I A 0.0000
118 F A 0.0000
119 P A -0.4673
120 P A 0.0000
121 S A 0.0000
122 D A -2.5606
123 E A -2.0710
124 Q A 0.0000
125 L A -1.8101
126 K A -2.5373
127 S A -1.5618
128 G A -1.3411
129 T A -0.9603
130 A A 0.0000
131 S A 0.0000
132 V A 0.0000
133 V A 0.0000
134 C A 0.0000
135 L A 0.0000
136 L A 0.0000
137 N A 0.0000
138 N A -1.1612
139 F A 0.0000
140 Y A 0.0000
141 P A -0.8134
142 R A -1.7337
143 E A -2.6067
144 A A -1.9275
145 K A -2.3917
146 V A 0.0000
147 Q A -0.8736
148 W A 0.0000
149 K A 0.0000
150 V A 0.0000
151 D A -1.8502
152 N A -1.4084
153 A A -0.0791
154 L A 0.8689
155 Q A 0.0101
156 S A -0.5209
157 G A -0.9811
158 N A -0.8948
159 S A -1.0038
160 Q A -1.0827
161 E A -1.3895
162 S A 0.0000
163 V A -0.2531
164 T A -0.7513
165 E A -1.5847
166 Q A -1.6839
167 D A -2.5555
168 S A -2.1150
169 K A -2.8436
170 D A -2.7266
171 S A -2.3715
172 T A 0.0000
173 Y A 0.0000
174 S A 0.0000
175 L A 0.0000
176 S A 0.0000
177 S A 0.0000
178 T A -0.5155
179 L A 0.0000
180 T A -0.2912
181 L A -0.0985
182 S A -0.7669
183 K A -1.7777
184 A A -1.3226
185 D A -1.6877
186 Y A -1.7086
187 E A -2.7799
188 K A -3.0436
189 H A -2.7608
190 K A -3.3678
191 V A -1.9626
192 Y A 0.0000
193 A A 0.0000
194 C A 0.0000
195 E A -0.5844
196 V A 0.0000
197 T A -1.2029
198 H A 0.0000
199 Q A -1.7149
200 G A -0.5659
201 L A -0.4067
202 S A -0.4781
203 S A -0.4379
204 P A -0.5263
205 V A -0.0556
206 T A -0.4351
207 K A -0.6990
208 S A -0.6486
209 F A 0.0000
210 N A -2.3303
211 R A -3.0668
212 G A -2.5507
213 E A -2.8770
214 C A -1.6029
1 E A -1.2289
2 V A 0.4615
3 Q A -0.5554
4 L A 0.0000
5 L A 1.0895
6 E A 0.0000
7 S A -0.3474
8 G A -0.7967
9 G A -0.3459
10 G A 0.1781
11 L A 0.7362
12 L A -0.2016
13 Q A -1.4467
14 P A -2.0874
15 G A -1.8852
16 E A -1.8676
17 S A -1.6086
18 L A -0.9277
19 R A -1.4395
20 L A 0.0000
21 S A -0.2288
22 C A 0.0000
23 A A -0.2447
24 A A -0.1234
25 S A -0.0587
26 G A -0.3440
27 F A -0.2839
28 T A -0.5326
29 F A 0.0000
30 S A -0.8501
30A N A -0.1437
31 Y A 0.3438
32 A A 0.0000
33 M A 0.0000
34 S A 0.0000
35 W A 0.0000
36 V A 0.0000
37 R A 0.0000
38 Q A -0.6308
39 A A -0.9994
40 P A -0.9515
41 G A -1.4977
42 K A -2.3150
43 G A -1.5983
44 L A 0.0000
45 E A -0.8300
46 W A 0.0000
47 V A 0.0000
48 S A 0.0000
49 V A 0.0000
50 I A 0.0000
51 S A 0.0000
51A G A -0.4581
52 S A -0.7127
53 G A -0.7817
54 G A -0.6608
55 S A -0.5479
56 T A 0.0089
57 Y A 0.0803
58 Y A -0.6019
59 A A -1.1536
60 D A -2.3261
61 S A -1.8398
62 V A 0.0000
63 K A -2.4642
64 G A -1.8566
65 R A -1.8784
66 Y A 0.0000
67 T A -0.9813
68 I A 0.0000
69 S A -0.4187
70 R A -1.0969
71 D A -1.6758
72 N A -2.4906
73 S A -1.9148
74 K A -2.5549
75 N A -2.0325
76 T A -1.1486
77 L A 0.0000
78 Y A -0.2789
79 L A 0.0000
80 Q A -1.5608
81 M A 0.0000
82 N A -2.3469
83 G A -1.9626
84 L A 0.0000
85 R A -3.0382
86 A A -1.9064
87 E A -2.4748
88 D A 0.0000
89 T A -0.6859
90 A A 0.0000
91 V A 0.4157
92 F A 0.0000
93 Y A 0.0000
94 C A 0.0000
95 A A 0.0000
96 T A 0.0000
97 R A 0.0000
98 G A 0.0000
102A D A 0.0000
102B G A 0.0000
102C D A 0.4978
102D Y A 1.1354
102E H A 0.1138
102F E A 0.0000
102G S A 0.6161
102H F A 1.3568
102I R A 0.0000
102J G A -0.4361
102K R A -1.0361
102L N A -0.0496
102M L A 2.1189
102N Y A 2.9562
102O F A 2.9498
102P H A 0.0000
102Q Y A 0.9827
102R Y A 0.0000
102S G A 0.0000
102T L A 0.0000
103 D A -0.8714
104 V A -0.4174
105 W A 0.0000
106 G A 0.0000
107 Q A -1.3973
108 G A -0.5868
109 T A -0.1442
110 T A 0.1654
111 V A 0.0000
112 T A 0.0171
113 V A 0.0000
114 S A -0.7546
115 S A -0.6065
134 A A -0.4881
135 S A -0.4543
136 T A -0.5167
137 K A -0.9702
138 G A -1.2374
139 P A 0.0000
140 S A -0.1962
141 V A -0.1152
142 F A -0.4095
143 P A -0.6945
144 L A 0.0000
145 A A 0.0000
146 P A 0.0000
147 S A -0.6427
148 S A -0.7294
149 K A -0.6319
150 S A -0.7317
151 T A -0.7775
152 S A -0.7510
153 G A -0.8785
154 G A -0.8555
155 T A -0.6007
156 A A 0.0000
157 A A 0.0000
158 L A 0.0000
159 G A 0.0000
160 C A 0.0000
161 L A 0.0000
162 V A 0.0000
163 K A 0.0000
164 D A -0.3472
165 Y A 0.0000
166 F A 0.0000
167 P A -0.5017
168 E A -0.7158
169 P A -0.9747
170 V A 0.0000
171 T A -0.6835
172 V A -0.3608
173 S A -0.3274
174 W A 0.0000
175 N A -0.7399
176 S A -0.6734
177 G A -0.4003
178 A A -0.1786
179 L A -0.0148
180 T A -0.1763
181 S A -0.1825
182 G A -0.2830
183 V A 0.1678
184 H A 0.0162
185 T A 0.0244
186 F A 0.0000
187 P A -0.4273
188 A A -0.0062
189 V A 0.3214
190 L A 0.9323
191 Q A 0.0519
192 S A -0.2718
193 S A -0.2538
194 G A -0.1731
195 L A -0.0450
196 Y A 0.0000
197 S A 0.0000
198 L A 0.0000
199 S A 0.0000
200 S A 0.0000
201 V A 0.0000
202 V A 0.0000
203 T A -0.1886
204 V A 0.0000
205 P A -0.5799
206 S A 0.0000
207 S A -0.8297
208 S A -0.6695
209 L A -0.7505
210 G A -0.8983
211 T A -0.7942
212 Q A -1.1531
213 T A -0.9863
214 Y A 0.0000
215 I A -0.8562
216 C A 0.0000
217 N A 0.0000
218 V A 0.0000
219 N A -1.9236
220 H A 0.0000
221 K A -2.7850
222 P A -1.6380
223 S A -1.8110
224 N A -2.4774
225 T A -1.9560
226 K A -2.4730
227 V A -1.2838
228 D A -2.3855
229 K A -1.8801
230 R A -2.2195
231 V A 0.0000
232 E A -1.2664
233 P A -0.7694
234 K A -0.7336
235 S A -1.2268
236 C A -1.5562
237 D A -2.6040
238 K A -2.8982
239 T A -1.6649
240 H A -1.8448
241 T A -0.7099
242 C A 0.3570
243 P A 0.0289
244 P A -0.0273
245 C A 0.2416
246 P A -0.2495
247 A A -0.6542
248 P A -0.6322
249 E A -1.1708
250 L A 0.9853
251 L A 0.8937
252 G A -0.0081
253 G A -0.2374
254 P A 0.0000
255 S A 0.4147
256 V A 0.0000
257 F A 1.5001
258 L A 1.3740
259 F A 1.9341
260 P A 0.4952
261 P A 0.0000
262 K A -1.2525
263 P A -0.8644
264 K A -0.7504
265 D A -0.8663
266 T A 0.0000
267 L A 0.0000
268 M A 0.1640
269 I A 1.5094
270 S A -0.0484
271 R A -1.2962
272 T A -0.3806
273 P A 0.0000
274 E A -0.4732
275 V A 0.0000
276 T A 0.4973
277 C A 0.0000
278 V A 0.9638
279 V A 0.0000
280 V A -0.0657
281 D A -0.3915
282 V A 0.0000
283 S A -1.7677
284 H A -2.0576
285 E A -2.8214
286 D A -2.3396
287 P A -2.3590
288 E A -3.0776
289 V A 0.0000
290 K A -2.2835
291 F A -1.3088
292 N A -1.6622
293 W A 0.0000
294 Y A -0.3996
295 V A -0.3448
296 D A -1.4254
297 G A -0.3904
298 V A 1.0149
299 E A -0.3897
300 V A -0.5606
301 H A -1.9255
302 N A -2.1247
303 A A -1.7642
304 K A -2.0953
305 T A -1.3885
306 K A -1.2531
307 P A -1.5735
308 R A -2.5393
309 E A -2.8269
310 E A -2.6812
311 Q A -1.0435
312 Y A 0.4738
313 N A -0.3955
314 S A -0.6840
315 T A 0.0000
316 Y A -1.6231
317 R A -1.7473
318 V A 0.0000
319 V A -0.3850
320 S A 0.0000
321 V A 0.0000
322 L A 0.0000
323 T A -0.4711
324 V A 0.3780
325 L A 1.2778
326 H A -0.0770
327 Q A -1.1276
328 D A -0.9144
329 W A 0.0000
330 L A 0.0000
331 N A -2.1567
332 G A -1.6381
333 K A -1.8129
334 E A -1.5515
335 Y A 0.0000
336 K A -1.1087
337 C A 0.0000
338 K A -1.5573
339 V A 0.0000
340 S A -1.5437
341 N A 0.0000
342 K A -2.4902
343 A A -1.8459
344 L A -0.6951
345 P A -0.5538
346 A A -0.4483
347 P A -0.7261
348 I A -0.4564
349 E A -1.8038
350 K A -1.0905
351 T A -0.6365
352 I A 0.0136
353 S A -0.7784
354 K A 0.0000
355 A A -0.8567
356 K A -1.8538
357 G A -1.5503
358 Q A -1.8575
359 P A -1.6955
360 R A -1.9272
361 E A -2.2069
362 P A 0.0000
363 Q A -0.7710
364 V A 0.0000
365 Y A 0.7717
366 T A 0.2988
367 L A 0.4870
368 P A -0.2451
369 P A 0.0000
370 S A -1.8765
371 R A -3.0451
372 E A -3.1284
373 E A -2.6297
374 M A -2.2468
375 T A -2.0773
376 K A -2.8393
377 N A -2.4481
378 Q A -2.0091
379 V A 0.0000
380 S A -0.6906
381 L A 0.0000
382 T A -0.2039
383 C A 0.0000
384 L A 0.6727
385 V A 0.0000
386 K A 0.0741
387 G A 0.0000
388 F A 0.0000
389 Y A -0.9565
390 P A 0.0000
391 S A -0.0484
392 D A -0.5912
393 I A 0.0000
394 A A -0.2994
395 V A -0.3887
396 E A -1.1180
397 W A 0.0000
398 E A -1.5106
399 S A 0.0000
400 N A -1.6692
401 G A -1.6336
402 Q A -2.0576
403 P A -1.6872
404 E A -1.8250
405 N A -2.1726
406 N A -2.1579
407 Y A -1.8895
408 K A -2.2796
409 T A -0.9841
410 T A -0.2267
411 P A 0.2806
412 P A 1.1322
413 V A 2.4614
414 L A 2.1006
415 D A 0.4865
416 S A -0.5461
417 D A -1.1033
418 G A -0.7618
419 S A 0.0000
420 F A 1.1532
421 F A 1.2534
422 L A 0.0000
423 Y A 0.5576
424 S A 0.0000
425 K A -1.5962
426 L A 0.0000
427 T A -1.2718
428 V A 0.0000
429 D A -2.0128
430 K A -2.1195
431 S A -1.7010
432 R A -1.5055
433 W A 0.0000
434 Q A -2.0274
435 Q A -2.1220
436 G A -1.4373
437 N A -0.6547
438 V A 0.2700
439 F A 0.0000
440 S A 0.0000
441 C A 0.0000
442 S A 0.0000
443 V A 0.0000
444 M A 0.0000
445 H A 0.0000
446 E A -1.0831
447 A A -1.4148
448 L A 0.0000
449 H A -1.8043
450 N A -1.6545
451 H A -1.0935
452 Y A -0.4509
453 T A -0.8173
454 Q A -1.3878
455 K A -1.2412
456 S A -0.5139
457 L A 0.4137
458 S A 0.0086
459 L A -0.6141
460 S A -0.8048
461 P A -1.1812
462 G A -1.5397
463 K A -2.3086
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Laboratory of Theory of Biopolymers 2018