Project name: TOXI2

Status: done

Started: 2026-08-18 05:01:19
Chain sequence(s) A: GSFIEHFARHVTAAPDAPALVHRDRVLTYRELDELAGRLSGRLIGRGVRRGDRVAVLMPRSADWVVTMFAVFKAGWVPVPVDAGYPAPRVAFMVADSGASRMVCSAATRDGVPEGIEAIVVTDEEAFEASAAGPNPDHPALVGYTSGSTGIPKGVMHSHANLLHYQRAIDACFPLNSQDRVGVYTPLYFDLSLHDMWYPWCAGATLRFVADLAPLSPAEFIHHHQLTVWLSVPTVIELALQRQTLTPHSLPSLRLSFFCGQALLHDLAEQWQQATQQPVINLYGPTEATIAVTSARFVAHSGNAQGSIGRPLPGFQLQVLDASLRAVAPGVIGDIYIRGDGMMPGYLRRAGLTAEVFVADPSAPGARMYRTGDLGQWDADGYFWFAGRADDQVKVRGFRIEPAEVEAALTAQPGVHEAVVRAVDGRLVGYVVAEGDAEPAVLRERVGAVLPEYMVPAAVITLDALPLTGNGKVDRAALPAPVFAADG
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ae415de5c3db767/tmp/folded.pdb                (00:07:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:08)
Show buried residues

Minimal score value
-3.2181
Maximal score value
1.9853
Average score
-0.6505
Total score value
-316.7944

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 G A -0.6998
2 S A 0.0000
3 F A 0.0000
4 I A -0.5668
5 E A -1.3461
6 H A -1.1047
7 F A 0.0000
8 A A -1.3025
9 R A -2.0609
10 H A -1.4285
11 V A -1.3703
12 T A -0.9818
13 A A -0.6861
14 A A -0.9869
15 P A -1.6978
16 D A -2.2511
17 A A -1.2313
18 P A -0.7820
19 A A 0.0000
20 L A 0.0000
21 V A 0.0000
22 H A -1.9788
23 R A -3.1267
24 D A -3.2181
25 R A -2.6547
26 V A -0.5735
27 L A 0.0000
28 T A -1.2847
29 Y A 0.0000
30 R A -2.4910
31 E A -2.1056
32 L A 0.0000
33 D A -1.7509
34 E A -2.7159
35 L A -1.2198
36 A A 0.0000
37 G A 0.0000
38 R A -2.2018
39 L A -1.0129
40 S A 0.0000
41 G A 0.0000
42 R A 0.0000
43 L A 0.0000
44 I A -0.3512
45 G A -0.4221
46 R A -0.9347
47 G A -1.2401
48 V A -1.5722
49 R A -2.7657
50 R A -2.7066
51 G A -2.0181
52 D A -1.7984
53 R A -1.3340
54 V A 0.0000
55 A A 0.0000
56 V A 0.0000
57 L A 0.0000
58 M A 0.0000
59 P A -0.9306
60 R A -1.5439
61 S A -1.2725
62 A A 0.0000
63 D A -1.3228
64 W A -0.7342
65 V A 0.0000
66 V A 0.0000
67 T A 0.0000
68 M A 0.0000
69 F A 0.0000
70 A A 0.0000
71 V A 0.0000
72 F A 0.0000
73 K A 0.0000
74 A A 0.0000
75 G A 0.0000
76 W A 0.0000
77 V A 0.0000
78 P A 0.0000
79 V A 0.0000
80 P A -0.1266
81 V A 0.0000
82 D A -0.8901
83 A A -0.5259
84 G A -0.8900
85 Y A -0.4608
86 P A -0.2103
87 A A -0.0747
88 P A 0.1749
89 R A 0.0000
90 V A 0.0000
91 A A -0.0921
92 F A 0.5281
93 M A 0.0000
94 V A 0.0000
95 A A 0.0517
96 D A 0.0000
97 S A 0.0000
98 G A -0.7674
99 A A 0.0000
100 S A -0.9727
101 R A -1.1792
102 M A 0.0000
103 V A 0.0000
104 C A 0.0000
105 S A -0.8369
106 A A -0.5983
107 A A -0.7533
108 T A -1.3643
109 R A -2.3910
110 D A -2.8401
111 G A -1.8347
112 V A -1.7298
113 P A -1.6235
114 E A -2.3906
115 G A -1.6361
116 I A -1.4009
117 E A -2.0424
118 A A -1.5290
119 I A 0.0000
120 V A -0.2246
121 V A -0.7277
122 T A -1.4820
123 D A -2.9029
124 E A -3.0989
125 E A -2.6054
126 A A -1.5625
127 F A -1.2125
128 E A -2.1965
129 A A -1.5775
130 S A -0.8806
131 A A -0.2578
132 A A -0.4473
133 G A -0.4791
134 P A -0.9615
135 N A -1.5934
136 P A -1.4508
137 D A -2.1862
138 H A -1.7115
139 P A -0.7828
140 A A 0.0000
141 L A 0.0333
142 V A 0.0000
143 G A 0.0427
144 Y A 0.1537
145 T A 0.1345
146 S A 0.0000
147 G A 0.0000
148 S A -0.3677
149 T A 0.1805
150 G A 0.3063
151 I A 1.0238
152 P A 0.0000
153 K A 0.0000
154 G A 0.0000
155 V A 0.0000
156 M A -0.1016
157 H A 0.0000
158 S A -0.4873
159 H A 0.0000
160 A A -0.5655
161 N A 0.0000
162 L A 0.0000
163 L A -0.4457
164 H A -1.1476
165 Y A 0.0000
166 Q A 0.0000
167 R A -2.1044
168 A A 0.0000
169 I A 0.0000
170 D A -1.3100
171 A A -0.6752
172 C A -0.0997
173 F A -0.1650
174 P A -0.6982
175 L A 0.0000
176 N A -1.2661
177 S A -1.1531
178 Q A -1.6087
179 D A 0.0000
180 R A -1.1929
181 V A 0.0000
182 G A 0.0000
183 V A 0.0000
184 Y A 0.0000
185 T A -0.1720
186 P A 0.0000
187 L A 0.4484
188 Y A -0.4027
189 F A 0.0000
190 D A -1.6616
191 L A 0.0000
192 S A -0.4624
193 L A 0.0000
194 H A 0.0000
195 D A 0.0000
196 M A 0.0000
197 W A 0.0000
198 Y A 0.0000
199 P A 0.0000
200 W A 0.0000
201 C A -0.6799
202 A A -0.7612
203 G A 0.0000
204 A A 0.0000
205 T A 0.0000
206 L A 0.0000
207 R A -0.5199
208 F A 0.0000
209 V A 0.0000
210 A A 0.0000
211 D A -1.0847
212 L A 0.8650
213 A A 0.3032
214 P A -0.2145
215 L A -0.4622
216 S A 0.0000
217 P A 0.0000
218 A A -1.3094
219 E A -1.8544
220 F A 0.0000
221 I A 0.0000
222 H A -1.8093
223 H A -2.0855
224 H A -1.7894
225 Q A -1.9184
226 L A 0.0000
227 T A -0.9503
228 V A 0.0000
229 W A 0.0000
230 L A 0.0000
231 S A 0.0000
232 V A 0.0457
233 P A 0.0000
234 T A -0.4713
235 V A 0.0000
236 I A 0.0000
237 E A -1.8529
238 L A -1.3568
239 A A 0.0000
240 L A -1.4249
241 Q A -2.4605
242 R A -2.9451
243 Q A -2.5129
244 T A -1.1267
245 L A 0.0000
246 T A -0.7634
247 P A -1.3110
248 H A -1.6823
249 S A -0.9560
250 L A 0.0000
251 P A -1.1658
252 S A -1.0795
253 L A 0.0000
254 R A -1.0246
255 L A 0.0000
256 S A 0.0000
257 F A 0.0000
258 F A 0.0000
259 C A 0.2067
260 G A -0.3919
261 Q A -0.5060
262 A A 0.0052
263 L A 0.1342
264 L A 0.1126
265 H A -0.9777
266 D A -2.1004
267 L A -1.0985
268 A A 0.0000
269 E A -1.6970
270 Q A -1.4956
271 W A 0.0000
272 Q A -1.4663
273 Q A -1.8493
274 A A 0.0000
275 T A 0.0000
276 Q A -1.8974
277 Q A -1.4267
278 P A -0.9105
279 V A 0.0000
280 I A 0.0000
281 N A -0.5258
282 L A 0.0000
283 Y A 0.0272
284 G A -0.0053
285 P A -0.1384
286 T A 0.0432
287 E A 0.0000
288 A A 0.0000
289 T A 0.0000
290 I A 0.4074
291 A A 0.0000
292 V A 0.0000
293 T A 0.0000
294 S A -0.7086
295 A A 0.0000
296 R A -1.5820
297 F A 0.0000
298 V A 0.4625
299 A A -0.8545
300 H A -1.3926
301 S A -0.8611
302 G A -1.3430
303 N A -1.6297
304 A A -1.2215
305 Q A -1.5671
306 G A -0.6233
307 S A -0.7902
308 I A 0.0000
309 G A 0.0000
310 R A -1.6184
311 P A -0.9851
312 L A 0.0000
313 P A -1.2313
314 G A -1.5890
315 F A 0.0000
316 Q A -1.8165
317 L A 0.0000
318 Q A -1.1389
319 V A 0.0000
320 L A 0.0000
321 D A -0.7353
322 A A -0.4494
323 S A -0.4538
324 L A -0.3489
325 R A -1.6987
326 A A -0.8543
327 V A 0.0000
328 A A 0.0913
329 P A -0.0945
330 G A 0.2633
331 V A 1.4233
332 I A 1.5608
333 G A 0.0000
334 D A -0.4436
335 I A 0.0000
336 Y A 0.0000
337 I A 0.0000
338 R A -1.9246
339 G A -1.9183
340 D A -2.1750
341 G A 0.0000
342 M A -0.8109
343 M A 0.0000
344 P A -0.1987
345 G A 0.0000
346 Y A 0.0000
347 L A 0.0000
348 R A -2.1069
349 R A -1.3684
350 A A -1.0482
351 G A -1.1033
352 L A -0.8437
353 T A -0.8029
354 A A -0.9414
355 E A -1.7277
356 V A -1.0130
357 F A 0.0000
358 V A -0.7816
359 A A -0.7168
360 D A 0.0000
361 P A -0.7989
362 S A -0.9423
363 A A -0.6761
364 P A -0.8042
365 G A -1.0539
366 A A -1.3056
367 R A -2.0923
368 M A 0.0000
369 Y A 0.0000
370 R A -1.4392
371 T A 0.0000
372 G A -0.9649
373 D A 0.0000
374 L A 0.2244
375 G A 0.0000
376 Q A 0.6265
377 W A -0.0425
378 D A -0.7337
379 A A -0.9711
380 D A -1.9325
381 G A -1.2887
382 Y A -0.7147
383 F A 0.0000
384 W A 0.0059
385 F A 0.5372
386 A A 0.2989
387 G A -0.2459
388 R A -1.0865
389 A A -1.2098
390 D A -2.3230
391 D A -2.2509
392 Q A 0.0000
393 V A -1.1512
394 K A -1.3032
395 V A 0.0000
396 R A -0.8411
397 G A -0.8443
398 F A -0.6024
399 R A -0.6597
400 I A 0.0000
401 E A 0.0000
402 P A 0.0000
403 A A -0.2484
404 E A 0.0000
405 V A 0.0000
406 E A -0.5514
407 A A -0.1966
408 A A -0.0656
409 L A 0.0000
410 T A -0.8725
411 A A -0.5248
412 Q A 0.0000
413 P A -1.0142
414 G A -2.0252
415 V A 0.0000
416 H A -2.1598
417 E A -2.1014
418 A A -0.9699
419 V A 0.0000
420 V A 0.0000
421 R A -0.8974
422 A A -1.0148
423 V A -0.9501
424 D A -2.1062
425 G A -1.8721
426 R A -1.4427
427 L A 0.0000
428 V A 0.0000
429 G A 0.0000
430 Y A 0.0000
431 V A 0.0000
432 V A -1.3912
433 A A -2.3768
434 E A -3.0918
435 G A -2.5704
436 D A -2.9296
437 A A -2.1365
438 E A -2.3805
439 P A -1.1699
440 A A -0.8577
441 V A -0.8575
442 L A 0.0000
443 R A -2.0472
444 E A -2.2571
445 R A -1.7822
446 V A 0.0000
447 G A -1.4157
448 A A -0.8123
449 V A 0.0460
450 L A 0.0000
451 P A 0.0000
452 E A -1.6548
453 Y A -0.7383
454 M A 0.0000
455 V A -0.9745
456 P A 0.0000
457 A A -0.3523
458 A A 0.2718
459 V A 0.0000
460 I A 0.4005
461 T A -0.5405
462 L A -0.6167
463 D A -1.7721
464 A A -0.6258
465 L A -0.1754
466 P A 0.2098
467 L A 0.5515
468 T A -0.6354
469 G A -1.1363
470 N A -1.8525
471 G A -1.3064
472 K A -1.7270
473 V A -0.2790
474 D A -0.4784
475 R A -0.6198
476 A A -0.0725
477 A A 0.1043
478 L A 0.0000
479 P A 0.1711
480 A A 0.5559
481 P A 0.8025
482 V A 1.9853
483 F A 0.9111
484 A A 0.1514
485 A A -0.5829
486 D A -1.9215
487 G A -1.3078
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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 -0.2653 2.9493 View CSV PDB
4.5 -0.3307 2.9088 View CSV PDB
5.0 -0.4097 2.8622 View CSV PDB
5.5 -0.4921 2.8126 View CSV PDB
6.0 -0.5696 2.762 View CSV PDB
6.5 -0.6363 2.7116 View CSV PDB
7.0 -0.6907 2.6625 View CSV PDB
7.5 -0.7361 2.6169 View CSV PDB
8.0 -0.7754 2.5839 View CSV PDB
8.5 -0.8072 2.5839 View CSV PDB
9.0 -0.8281 2.5839 View CSV PDB