Project name: TSHR RD

Status: done

Started: 2025-05-12 10:10:30
Chain sequence(s) A: MGCSSPPCECHQEEDFRVTCKDIQRIPSLPPSTQTLKLIETCLRTIPSHAFSNLPNISRIYVSIDVTLQQLESHSFYNLSKVTHIEIRNTPNLTYIDPDALKELPLLKFLGIFNTGLKMFPPLTKVYSTEIFFILEITDNPYMTSIPRNAFQGLCNETLTLKLYNNGFTSVQGYAFNGTKLDAVYLNKNKYLTVIDKDAFGGVYSGPSLLDVSQTSVTALPSKGLEHLKELRARNTWTLIEGRMDPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/363aa902884b75a/tmp/folded.pdb                (00:07:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:57)
Show buried residues

Minimal score value
-3.3719
Maximal score value
1.582
Average score
-0.744
Total score value
-354.1424

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 M A 0.9617
2 G A 0.3182
3 C A 0.0556
4 S A -0.2319
5 S A -0.6830
6 P A -0.8143
7 P A -0.9750
8 C A -1.5054
9 E A -2.5629
10 C A -1.9074
11 H A -2.6387
12 Q A -2.9264
13 E A -3.2561
14 E A -3.3719
15 D A -2.6783
16 F A -1.0283
17 R A -2.0095
18 V A 0.0000
19 T A -1.4670
20 C A 0.0000
21 K A -2.7310
22 D A -3.1479
23 I A 0.0000
24 Q A -2.3387
25 R A -2.0695
26 I A -0.5301
27 P A -0.5631
28 S A -0.4907
29 L A -0.3955
30 P A -0.5974
31 P A -0.8044
32 S A -0.5081
33 T A 0.0000
34 Q A -1.1363
35 T A 0.0000
36 L A 0.0000
37 K A -0.7812
38 L A 0.0000
39 I A -1.0042
40 E A -1.6073
41 T A 0.0000
42 C A -1.6282
43 L A 0.0000
44 R A -2.4000
45 T A -1.6684
46 I A 0.0000
47 P A -0.9700
48 S A -0.7682
49 H A -1.2421
50 A A -0.8037
51 F A 0.0000
52 S A -1.3434
53 N A -1.6863
54 L A 0.0000
55 P A -1.3493
56 N A -1.3237
57 I A 0.0000
58 S A -0.9821
59 R A -0.9792
60 I A 0.0000
61 Y A 0.0000
62 V A 0.0000
63 S A 0.0000
64 I A 0.5820
65 D A 0.0000
66 V A 1.0181
67 T A -0.3919
68 L A 0.0000
69 Q A -1.4320
70 Q A -1.4891
71 L A 0.0000
72 E A -1.1308
73 S A -0.9285
74 H A -1.0573
75 S A 0.0000
76 F A 0.0000
77 Y A -1.0282
78 N A -1.8406
79 L A 0.0000
80 S A -1.2184
81 K A -1.6278
82 V A 0.0000
83 T A -0.3743
84 H A 0.0000
85 I A 0.0000
86 E A 0.0000
87 I A 0.0000
88 R A -0.5586
89 N A -0.5622
90 T A 0.0000
91 P A -0.3505
92 N A -0.9856
93 L A 0.0000
94 T A -0.5890
95 Y A -0.3419
96 I A 0.0000
97 D A -0.6987
98 P A -0.6621
99 D A -0.9148
100 A A 0.0000
101 L A 0.0000
102 K A -1.0525
103 E A -1.1676
104 L A 0.0000
105 P A -0.3578
106 L A 0.2962
107 L A 0.0000
108 K A -0.0980
109 F A 0.0000
110 L A 0.0000
111 G A 0.0000
112 I A 0.0000
113 F A 0.0000
114 N A -1.1440
115 T A 0.0000
116 G A 0.0000
117 L A 0.0000
118 K A -1.0401
119 M A -0.0613
120 F A 0.0000
121 P A 0.0000
122 P A -0.2967
123 L A 0.0000
124 T A -0.5642
125 K A -0.6681
126 V A 0.0000
127 Y A -0.1720
128 S A 0.0000
129 T A -0.1575
130 E A -0.0405
131 I A -0.0393
132 F A 0.2125
133 F A 0.0000
134 I A 0.0000
135 L A 0.0000
136 E A 0.0000
137 I A 0.0000
138 T A 0.0000
139 D A -1.1815
140 N A 0.0000
141 P A -0.2778
142 Y A 0.1490
143 M A 0.0000
144 T A 0.0574
145 S A -0.3137
146 I A 0.0000
147 P A -1.2041
148 R A -2.2622
149 N A -1.6538
150 A A 0.0000
151 F A 0.0000
152 Q A -0.9317
153 G A -0.5009
154 L A 0.0000
155 C A 0.0000
156 N A -0.7478
157 E A -0.5624
158 T A -0.2823
159 L A 0.0000
160 T A 0.0000
161 L A 0.0000
162 K A 0.0000
163 L A 0.0000
164 Y A -0.5083
165 N A -1.1574
166 N A 0.0000
167 G A 0.0000
168 F A 0.0000
169 T A 0.4487
170 S A 0.3373
171 V A 0.0000
172 Q A -1.5557
173 G A -1.5828
174 Y A -1.1594
175 A A 0.0000
176 F A 0.0000
177 N A -0.8655
178 G A 0.0000
179 T A 0.0000
180 K A -0.4226
181 L A 0.0000
182 D A 0.0000
183 A A 0.0000
184 V A 0.0000
185 Y A 0.0209
186 L A 0.0000
187 N A -1.1691
188 K A -1.6040
189 N A 0.0000
190 K A -1.5254
191 Y A 0.3965
192 L A 0.0000
193 T A 0.6684
194 V A 1.0518
195 I A 0.0000
196 D A -1.4703
197 K A -2.3665
198 D A -1.7967
199 A A 0.0000
200 F A 0.0000
201 G A -0.9490
202 G A -0.2722
203 V A 0.0145
204 Y A 0.4129
205 S A -0.2941
206 G A -0.8814
207 P A 0.0000
208 S A -1.0459
209 L A 0.0000
210 L A 0.0000
211 D A 0.0000
212 V A 0.0000
213 S A 0.0000
214 Q A -1.7454
215 T A 0.0000
216 S A -0.0270
217 V A 0.0000
218 T A 1.0126
219 A A 0.3312
220 L A -0.0792
221 P A 0.0000
222 S A -1.7974
223 K A -2.5576
224 G A -1.7424
225 L A -1.5636
226 E A -2.7383
227 H A -2.2062
228 L A -1.4856
229 K A -2.1186
230 E A -1.0965
231 L A -0.0735
232 R A -0.6455
233 A A -0.7128
234 R A -1.5129
235 N A -1.6303
236 T A 0.0000
237 W A 1.0069
238 T A 0.8031
239 L A 1.0605
240 I A 1.1569
241 E A -1.2730
242 G A -1.5040
243 R A -2.3354
244 M A -1.4612
245 D A -2.4878
246 P A -1.8880
247 K A -2.2773
248 S A -1.6879
249 C A -1.2580
250 D A -2.6831
251 K A -2.7005
252 T A -1.7097
253 H A -1.5453
254 T A -0.5612
255 C A 0.3488
256 P A -0.0255
257 P A 0.0952
258 C A 0.5128
259 P A -0.2960
260 A A -0.2835
261 P A -0.4907
262 E A -0.6860
263 L A 1.2961
264 L A 1.5820
265 G A 0.3290
266 G A -0.1414
267 P A 0.0000
268 S A -0.1139
269 V A 0.0000
270 F A 0.0000
271 L A 0.0000
272 F A 0.0000
273 P A -0.3116
274 P A 0.0000
275 K A -1.0417
276 P A -0.9060
277 K A -1.2160
278 D A 0.0000
279 T A 0.0000
280 L A 0.0000
281 M A 0.1540
282 I A 1.3342
283 S A -0.0140
284 R A -1.3816
285 T A -0.6942
286 P A 0.0000
287 E A -0.9049
288 V A 0.0000
289 T A 0.0000
290 C A 0.0000
291 V A 0.0000
292 V A 0.0000
293 V A 0.0000
294 D A -0.9341
295 V A 0.0000
296 S A -2.1641
297 H A -2.5792
298 E A -2.9674
299 D A -2.5927
300 P A -2.5514
301 E A -3.0905
302 V A -1.9277
303 K A -2.2457
304 F A -1.1792
305 N A -1.1699
306 W A 0.0000
307 Y A -0.6909
308 V A -0.9156
309 D A -2.1725
310 G A -0.9295
311 V A 0.5243
312 E A -0.7644
313 V A -0.5822
314 H A -1.9007
315 N A -2.1815
316 A A -1.8553
317 K A -2.3971
318 T A -1.8477
319 K A -2.0454
320 P A -2.1216
321 R A -3.1009
322 E A -3.2946
323 E A -3.2153
324 Q A -1.6819
325 Y A -0.6956
326 N A -0.8316
327 S A -1.0509
328 T A -1.7740
329 Y A 0.0000
330 R A 0.0000
331 V A 0.0000
332 V A 0.0000
333 S A 0.0000
334 V A 0.0000
335 L A 0.0000
336 T A -0.6306
337 V A 0.0000
338 L A 0.6193
339 H A -0.1981
340 Q A -1.1797
341 D A -1.4016
342 W A 0.0000
343 L A -0.9641
344 N A -2.0602
345 G A -2.0529
346 K A -2.1519
347 E A -2.1668
348 Y A 0.0000
349 K A -1.5233
350 C A 0.0000
351 K A -1.3648
352 V A 0.0000
353 S A -1.4060
354 N A 0.0000
355 K A -2.5553
356 A A -1.3942
357 L A -0.5918
358 P A -0.5962
359 A A -0.5936
360 P A -0.7590
361 I A -0.4109
362 E A -1.6805
363 K A -1.0602
364 T A -0.8677
365 I A -0.3425
366 S A -1.2514
367 K A -1.2603
368 A A -1.1770
369 K A -2.3485
370 G A -1.9522
371 Q A -2.0850
372 P A -1.6663
373 R A -2.0449
374 E A -2.6891
375 P A 0.0000
376 Q A -1.3241
377 V A -0.4757
378 Y A 0.5471
379 T A 0.3000
380 L A 0.5006
381 P A -0.2085
382 P A -0.9774
383 S A -1.7416
384 R A -2.8903
385 D A -3.1312
386 E A -2.6698
387 L A -2.3404
388 T A -2.1601
389 K A -3.1030
390 N A -2.8985
391 Q A -2.5967
392 V A 0.0000
393 S A -0.7380
394 L A 0.0000
395 T A -0.1814
396 C A 0.0000
397 L A 0.4644
398 V A 0.0000
399 K A -0.8543
400 G A -1.4336
401 F A 0.0000
402 Y A -1.0880
403 P A 0.0000
404 S A -0.0571
405 D A -0.9817
406 I A -0.4902
407 A A -0.5158
408 V A 0.0000
409 E A -1.4056
410 W A 0.0000
411 E A -1.8408
412 S A 0.0000
413 N A -1.7997
414 G A -1.7435
415 Q A -2.2698
416 P A -1.9583
417 E A 0.0000
418 N A -2.3857
419 N A -2.2171
420 Y A -2.0779
421 K A -2.3547
422 T A -1.0099
423 T A -0.2904
424 P A -0.0262
425 P A 0.0000
426 V A 1.0501
427 L A 0.8824
428 D A -0.8142
429 S A -1.1872
430 D A -2.0629
431 G A -0.9733
432 S A 0.0000
433 F A 0.0000
434 F A 0.4196
435 L A 0.0000
436 Y A 0.3373
437 S A 0.0000
438 K A -1.7012
439 L A 0.0000
440 T A -1.4548
441 V A 0.0000
442 D A -2.3836
443 K A -2.6405
444 S A -2.0736
445 R A -1.8122
446 W A 0.0000
447 Q A -2.2355
448 Q A -2.0151
449 G A -1.0312
450 N A -0.6096
451 V A 0.4145
452 F A 0.0000
453 S A -1.0864
454 C A 0.0000
455 S A 0.0000
456 V A 0.0000
457 M A -0.5934
458 H A 0.0000
459 E A -1.0734
460 A A -1.4193
461 L A -1.4192
462 H A -1.7483
463 N A -1.6578
464 H A -1.1868
465 Y A -0.4954
466 T A -0.9845
467 Q A -1.5845
468 K A -1.2973
469 S A -0.4846
470 L A 0.3251
471 S A 0.0615
472 L A -0.2994
473 S A -0.6984
474 P A -0.9299
475 G A -1.4174
476 K A -2.0233
Download PDB file
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5952 4.5618 View CSV PDB
4.5 -0.6495 4.5618 View CSV PDB
5.0 -0.7149 4.5618 View CSV PDB
5.5 -0.7773 4.5618 View CSV PDB
6.0 -0.8216 4.5618 View CSV PDB
6.5 -0.8363 4.5618 View CSV PDB
7.0 -0.8224 4.5618 View CSV PDB
7.5 -0.7908 4.5618 View CSV PDB
8.0 -0.7501 4.5618 View CSV PDB
8.5 -0.7032 4.5618 View CSV PDB
9.0 -0.6502 4.5618 View CSV PDB