Project name: mi2699_1BLI_conf1

Status: done

Started: 2026-05-05 16:23:26
Chain sequence(s) A: LNGTLMQYFEWYMPNDGQHWKRLQNDSAYLAEHGITAVWIPPAYKGTSQADVGYGAYDLYDLGEFHQKGTVRTKYGTKGELQSAIKSLHSRDINVYGDVVINHKGGADATEDVTAVEVDPADRNRVISGEHLIKAWTHFHFPGRGSTYSDFKWHWYHFDGTDWDESRKLNRIYKFQGKAWDWEVSNEFGNYDYLMYADIDYDHPDVAAEIKRWGTWYANELQLDGFRLDAVKHIKFSFLRDWVNHVREKTGKEMFTVAEYWSYDLGALENYLNKTNFNHSVFDVPLHYQFHAASTQGGGYDMRKLLNGTVVSKHPLKSVTFVDNHDTQPGQSLESTVQTWFKPLAYAFILTRESGYPQVFYGDMYGTKGDSQREIPALKHKIEPILKARKQYAYGAQHDYFDHHDIVGWTREGDSSVANSGLAALITDGPGGAKRMYVGRQNAGETWHDITGNRSEPVVINSAGWGEFHVNGGSVSIYVQR
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                                          (00:06:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8ebac1f8d37fd89/tmp/folded.pdb                (00:06:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:46)
Show buried residues

Minimal score value
-3.6249
Maximal score value
1.9361
Average score
-0.7173
Total score value
-345.042

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
3 L A 1.2014
4 N A 0.1212
5 G A 0.1807
6 T A 0.0000
7 L A 0.0000
8 M A 0.0000
9 Q A 0.0000
10 Y A 0.0000
11 F A 0.0000
12 E A 0.0000
13 W A -0.0220
14 Y A -0.5208
15 M A 0.0000
16 P A -1.4279
17 N A -1.9969
18 D A -2.5653
19 G A -2.0118
20 Q A -2.2017
21 H A 0.0000
22 W A 0.0000
23 K A -2.8571
24 R A -2.2195
25 L A 0.0000
26 Q A -2.5082
27 N A -2.3266
28 D A -1.4354
29 S A 0.0000
30 A A -1.3215
31 Y A -0.7874
32 L A 0.0000
33 A A -1.5329
34 E A -2.1084
35 H A 0.0000
36 G A -1.0856
37 I A 0.0000
38 T A -1.0199
39 A A 0.0000
40 V A 0.0000
41 W A 0.0000
42 I A 0.0000
43 P A 0.0000
44 P A 0.0000
45 A A 0.0000
46 Y A 0.0000
47 K A 0.0000
48 G A 0.0000
49 T A -0.5105
50 S A -0.7890
51 Q A -1.1772
52 A A -0.8024
53 D A -0.5724
54 V A -0.0175
55 G A 0.0000
56 Y A 0.0898
57 G A 0.0000
58 A A 0.0000
59 Y A 0.0000
60 D A 0.0000
61 L A 0.0000
62 Y A 0.0000
63 D A 0.0000
64 L A 0.0000
65 G A 0.0000
66 E A -0.7277
67 F A -0.5540
68 H A -0.9488
69 Q A 0.0000
70 K A -1.0718
71 G A -0.8766
72 T A -0.5120
73 V A 0.0059
74 R A -0.3612
75 T A 0.0000
76 K A -1.0852
77 Y A 0.0000
78 G A 0.0000
79 T A -0.6714
80 K A -0.6844
81 G A -0.9047
82 E A -1.5139
83 L A 0.0000
84 Q A -1.2080
85 S A -1.4842
86 A A 0.0000
87 I A 0.0000
88 K A -2.6820
89 S A -2.1505
90 L A 0.0000
91 H A -2.6420
92 S A -2.3229
93 R A -3.4145
94 D A -3.2452
95 I A 0.0000
96 N A -1.5528
97 V A 0.0000
98 Y A 0.0000
99 G A 0.0000
100 D A 0.0000
101 V A 0.0000
102 V A 0.0000
103 I A 0.0000
104 N A -0.4967
105 H A -0.1090
106 K A 0.0000
107 G A 0.0000
108 G A -0.1589
109 A A -0.2963
110 D A -0.7903
111 A A -0.3866
112 T A -0.6501
113 E A -1.2383
114 D A -1.8682
115 V A 0.0000
116 T A -1.0654
117 A A 0.0000
118 V A -0.8246
119 E A -1.0983
120 V A 0.0000
121 D A -1.2716
122 P A -1.0247
123 A A -0.5780
124 D A -1.4893
125 R A 0.0000
126 N A -1.2377
127 R A -1.7714
128 V A -0.3930
129 I A 1.1042
130 S A -0.2184
131 G A -1.1730
132 E A -2.4030
133 H A -1.6429
134 L A -0.4712
135 I A 0.0000
136 K A -1.6484
137 A A 0.0000
138 W A 0.0893
139 T A 0.0000
140 H A -0.4773
141 F A 0.0000
142 H A -1.4708
143 F A 0.0000
144 P A -1.0043
145 G A -0.9694
146 R A 0.0000
147 G A -1.0213
148 S A -1.2132
149 T A -0.4430
150 Y A -0.0413
151 S A -0.9781
152 D A -1.9638
153 F A -1.1930
154 K A -1.0874
155 W A 0.0000
156 H A 0.2085
157 W A 0.5535
158 Y A 0.9040
159 H A 0.0000
160 F A 0.0000
161 D A -0.6977
162 G A 0.0000
163 T A -0.2539
164 D A -0.6113
165 W A -1.3483
166 D A 0.0000
167 E A -2.1034
168 S A -1.9719
169 R A -2.9993
170 K A -3.1376
171 L A -2.2970
172 N A -2.6289
173 R A -2.6994
174 I A -1.3475
175 Y A 0.0000
176 K A -0.8373
177 F A 0.0000
178 Q A -1.1012
179 G A -0.9554
180 K A -1.1463
181 A A -0.4022
182 W A -0.1055
183 D A -0.9749
184 W A 0.1267
185 E A -0.8014
186 V A 0.6410
187 S A -0.5634
188 N A -1.1777
189 E A -0.9422
190 F A 0.0736
191 G A -0.6519
192 N A -0.3867
193 Y A 0.5319
194 D A -0.5518
195 Y A 0.7621
196 L A 1.9361
197 M A 1.7949
198 Y A 1.2267
199 A A 0.3707
200 D A -0.3423
201 I A 0.0000
202 D A -1.2083
203 Y A 0.0000
204 D A -2.8586
205 H A -2.4194
206 P A -2.0640
207 D A -2.4509
208 V A 0.0000
209 A A -1.7349
210 A A -1.2486
211 E A -1.3502
212 I A 0.0000
213 K A -1.3059
214 R A -1.3510
215 W A 0.0000
216 G A 0.0000
217 T A -1.4878
218 W A -0.7839
219 Y A 0.0000
220 A A 0.0000
221 N A -1.7408
222 E A -1.1068
223 L A 0.0000
224 Q A -1.8448
225 L A 0.0000
226 D A -1.3190
227 G A 0.0000
228 F A 0.0000
229 R A 0.0000
230 L A 0.0000
231 D A -0.6884
232 A A -0.6846
233 V A 0.0000
234 K A -1.1027
235 H A -1.5843
236 I A 0.0000
237 K A -1.9245
238 F A -1.2691
239 S A -1.1312
240 F A 0.0000
241 L A 0.0000
242 R A -2.2432
243 D A -2.5244
244 W A 0.0000
245 V A 0.0000
246 N A -2.9391
247 H A -2.6957
248 V A 0.0000
249 R A -3.0119
250 E A -3.6249
251 K A -3.1044
252 T A -2.4110
253 G A -2.3311
254 K A -2.5434
255 E A -2.5562
256 M A 0.0000
257 F A -0.3037
258 T A 0.0000
259 V A 0.0000
260 A A 0.0000
261 E A -0.2569
262 Y A 0.4711
263 W A 0.8872
264 S A 0.6595
265 Y A 0.7673
266 D A -1.1815
267 L A -1.0747
268 G A -1.0995
269 A A -0.9481
270 L A 0.0000
271 E A -2.2043
272 N A -2.4465
273 Y A 0.0000
274 L A 0.0000
275 N A -2.8590
276 K A -2.7055
277 T A 0.0000
278 N A -2.1488
279 F A -0.9114
280 N A -1.0055
281 H A -0.2248
282 S A 0.0000
283 V A 0.0000
284 F A 0.0000
285 D A 0.0000
286 V A 0.5229
287 P A -0.1013
288 L A 0.0000
289 H A 0.0000
290 Y A 0.2325
291 Q A -0.4383
292 F A 0.0000
293 H A -0.6438
294 A A -0.5775
295 A A 0.0000
296 S A 0.0000
297 T A -0.9514
298 Q A -1.4821
299 G A -1.2227
300 G A -0.9741
301 G A -0.9880
302 Y A -0.6830
303 D A -1.0581
304 M A 0.0000
305 R A -1.6109
306 K A -1.4791
307 L A 0.0000
308 L A -0.6245
309 N A -1.8382
310 G A -1.5609
311 T A 0.0000
312 V A 0.0000
313 V A -0.5066
314 S A -1.0596
315 K A -2.0024
316 H A -0.7588
317 P A -0.2249
318 L A 0.9984
319 K A 0.0412
320 S A 0.0000
321 V A 0.0000
322 T A 0.0000
323 F A 0.0000
324 V A 0.0000
325 D A 0.0000
326 N A -0.5049
327 H A 0.0000
328 D A -1.4010
329 T A 0.0000
330 Q A 0.0000
331 P A 0.0000
332 G A -1.5663
333 Q A -0.9613
334 S A -0.7241
335 L A -0.6350
336 E A -1.0715
337 S A -0.6788
338 T A -0.6480
339 V A 0.0000
340 Q A -0.8187
341 T A -0.2143
342 W A 0.1002
343 F A 0.0000
344 K A 0.0000
345 P A 0.0000
346 L A 0.0000
347 A A 0.0000
348 Y A 0.0000
349 A A 0.0000
350 F A 0.0000
351 I A 0.0000
352 L A 0.0000
353 T A 0.0000
354 R A -1.2949
355 E A -1.8374
356 S A -0.8005
357 G A -0.1680
358 Y A 0.0566
359 P A 0.0000
360 Q A 0.0000
361 V A 0.0000
362 F A 0.0000
363 Y A 0.0000
364 G A 0.0000
365 D A 0.0000
366 M A 0.0000
367 Y A -0.1174
368 G A -0.5006
369 T A 0.0000
370 K A -2.1327
371 G A -2.3052
372 D A -2.8637
373 S A -2.5171
374 Q A -2.5579
375 R A -2.6620
376 E A -2.3073
377 I A 0.0000
378 P A -0.6932
379 A A -0.3578
380 L A -0.8096
381 K A -1.4398
382 H A -1.9120
383 K A -1.7354
384 I A 0.0000
385 E A -2.0226
386 P A -1.3699
387 I A 0.0000
388 L A 0.0000
389 K A -1.8066
390 A A 0.0000
391 R A 0.0000
392 K A -1.1700
393 Q A -1.1924
394 Y A -0.8456
395 A A 0.0000
396 Y A 0.0000
397 G A -0.9539
398 A A -0.9120
399 Q A -1.2432
400 H A -1.1602
401 D A -1.3625
402 Y A -1.1458
403 F A -1.2625
404 D A -2.3170
405 H A -1.9692
406 H A -1.8887
407 D A -1.4680
408 I A -0.9364
409 V A 0.0000
410 G A 0.0000
411 W A 0.0000
412 T A 0.0000
413 R A 0.0000
414 E A -1.4501
415 G A 0.0000
416 D A -2.1286
417 S A -1.1893
418 S A -0.6585
419 V A -0.6271
420 A A -0.9374
421 N A -1.9731
422 S A 0.0000
423 G A 0.0000
424 L A 0.0000
425 A A 0.0000
426 A A 0.0000
427 L A 0.0000
428 I A 0.0000
429 T A 0.0000
430 D A -0.7742
431 G A -0.8585
432 P A -0.9520
433 G A -1.2136
434 G A -0.8708
435 A A -1.4900
436 K A -2.0224
437 R A -2.7610
438 M A 0.0000
439 Y A -0.9529
440 V A 0.0000
441 G A 0.0000
442 R A -2.6351
443 Q A -2.7236
444 N A 0.0000
445 A A -1.4736
446 G A -1.2428
447 E A -1.2361
448 T A -0.4822
449 W A 0.0000
450 H A -1.1381
451 D A 0.0000
452 I A -0.5800
453 T A -0.9212
454 G A -1.2254
455 N A -1.3832
456 R A -2.1410
457 S A -1.8099
458 E A -2.1196
459 P A -1.0308
460 V A -0.4215
461 V A 0.5852
462 I A 0.0000
463 N A -1.2882
464 S A -0.9883
465 A A -0.9032
466 G A 0.0000
467 W A -0.8826
468 G A -1.3584
469 E A -2.6605
470 F A 0.0000
471 H A -1.8910
472 V A 0.0000
473 N A -1.3747
474 G A -1.1627
475 G A -0.6295
476 S A -0.5932
477 V A 0.0000
478 S A 0.0000
479 I A 0.0000
480 Y A 0.0000
481 V A 0.0000
482 Q A -1.3763
483 R A -2.0535
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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 -0.5533 4.1803 View CSV PDB
4.5 -0.6086 3.8374 View CSV PDB
5.0 -0.6736 3.4064 View CSV PDB
5.5 -0.7373 3.1919 View CSV PDB
6.0 -0.7902 3.0535 View CSV PDB
6.5 -0.8267 2.925 View CSV PDB
7.0 -0.848 2.8083 View CSV PDB
7.5 -0.8594 2.7025 View CSV PDB
8.0 -0.8642 2.6088 View CSV PDB
8.5 -0.8619 2.5344 View CSV PDB
9.0 -0.8506 2.4885 View CSV PDB