Project name: jrk_1BLI_static

Status: done

Started: 2026-02-10 22:29:51
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]                                                (00:00:01)
[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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9b96b1402912348/tmp/folded.pdb                (00:08:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:50)
Show buried residues

Minimal score value
-3.6349
Maximal score value
1.2815
Average score
-0.6464
Total score value
-310.9014

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 1.2815
4 N A 0.0740
5 G A 0.0762
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 0.0606
14 Y A -0.5515
15 M A 0.0000
16 P A -1.1270
17 N A -1.3506
18 D A -1.7184
19 G A -1.5889
20 Q A -2.0286
21 H A 0.0000
22 W A 0.0000
23 K A -2.7348
24 R A -2.2696
25 L A 0.0000
26 Q A -2.2862
27 N A -2.1938
28 D A -1.4708
29 S A 0.0000
30 A A -0.9626
31 Y A -0.6476
32 L A 0.0000
33 A A -1.3899
34 E A -2.0406
35 H A 0.0000
36 G A 0.0000
37 I A 0.0000
38 T A -0.8199
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 -0.4651
50 S A -0.6659
51 Q A -0.7713
52 A A -0.6257
53 D A -0.3807
54 V A 0.0633
55 G A 0.0000
56 Y A 0.1058
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 -0.5831
67 F A -0.4920
68 H A -0.9553
69 Q A 0.0000
70 K A -0.9960
71 G A -0.8857
72 T A 0.0000
73 V A 0.0210
74 R A -0.4807
75 T A 0.0000
76 K A 0.0000
77 Y A 0.0000
78 G A 0.0000
79 T A -0.7790
80 K A -0.8804
81 G A -1.0193
82 E A -1.6103
83 L A 0.0000
84 Q A -1.4970
85 S A -1.5114
86 A A 0.0000
87 I A 0.0000
88 K A -2.5553
89 S A -1.9073
90 L A 0.0000
91 H A -2.2909
92 S A -1.9155
93 R A -2.6112
94 D A -2.7844
95 I A 0.0000
96 N A -1.4525
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 0.0000
105 H A 0.0000
106 K A 0.0000
107 G A 0.0000
108 G A -0.1762
109 A A 0.0000
110 D A -0.5903
111 A A -0.3495
112 T A -0.7268
113 E A -1.2334
114 D A -2.0745
115 V A 0.0000
116 T A -1.3917
117 A A 0.0000
118 V A -0.7632
119 E A -0.6413
120 V A 0.0000
121 D A -0.6715
122 P A -0.5034
123 A A -0.6204
124 D A -1.6288
125 R A 0.0000
126 N A -1.8931
127 R A -1.7734
128 V A 0.2494
129 I A 0.9787
130 S A -0.1373
131 G A -1.1540
132 E A -2.2680
133 H A -1.8816
134 L A -0.7450
135 I A 0.0000
136 K A -1.7315
137 A A 0.0000
138 W A 0.0061
139 T A 0.0000
140 H A -0.4046
141 F A 0.0000
142 H A -1.1653
143 F A 0.0000
144 P A -0.8386
145 G A -0.8410
146 R A 0.0000
147 G A -0.8766
148 S A -1.1235
149 T A -0.4074
150 Y A -0.0428
151 S A 0.0000
152 D A -1.9167
153 F A -1.1718
154 K A -1.1227
155 W A 0.0000
156 H A -0.0168
157 W A 0.1050
158 Y A 0.5415
159 H A 0.0000
160 F A 0.0000
161 D A 0.0000
162 G A 0.0000
163 T A 0.0000
164 D A -0.5675
165 W A -0.8379
166 D A 0.0000
167 E A -1.6877
168 S A -1.4998
169 R A -1.9357
170 K A -2.3552
171 L A -1.2952
172 N A -1.9001
173 R A -1.7599
174 I A -0.5762
175 Y A 0.0000
176 K A -0.9188
177 F A 0.0000
178 Q A -1.4018
179 G A -0.9115
180 K A -0.8813
181 A A -0.6063
182 W A 0.0000
183 D A 0.0000
184 W A 0.5136
185 E A -0.0185
186 V A 0.0000
187 S A 0.0000
188 N A -1.4331
189 E A -1.0987
190 F A -0.3041
191 G A -1.2815
192 N A 0.0000
193 Y A -0.2780
194 D A 0.0000
195 Y A 0.0000
196 L A 0.7722
197 M A 0.9296
198 Y A 0.8976
199 A A 0.0000
200 D A 0.0000
201 I A 0.0000
202 D A 0.0000
203 Y A 0.0000
204 D A -2.0464
205 H A -1.5628
206 P A -1.5695
207 D A -1.9405
208 V A 0.0000
209 A A -1.3940
210 A A -1.0425
211 E A -1.0755
212 I A 0.0000
213 K A -1.4550
214 R A -1.5314
215 W A 0.0000
216 G A 0.0000
217 T A -1.4871
218 W A -1.0993
219 Y A 0.0000
220 A A 0.0000
221 N A -2.2274
222 E A -1.6942
223 L A 0.0000
224 Q A -2.3034
225 L A 0.0000
226 D A -1.3519
227 G A 0.0000
228 F A 0.0000
229 R A 0.0000
230 L A 0.0000
231 D A -0.1701
232 A A -0.0332
233 V A 0.0000
234 K A -0.4497
235 H A 0.0000
236 I A 0.0000
237 K A -0.3958
238 F A 0.0000
239 S A -1.1433
240 F A 0.0000
241 L A 0.0000
242 R A -2.1964
243 D A -2.6000
244 W A 0.0000
245 V A 0.0000
246 N A -2.8093
247 H A -2.6045
248 V A 0.0000
249 R A -3.0785
250 E A -3.6349
251 K A -3.4023
252 T A -2.6365
253 G A -2.5531
254 K A -2.6421
255 E A -2.6695
256 M A 0.0000
257 F A -0.3454
258 T A 0.0000
259 V A 0.0000
260 A A 0.0000
261 E A 0.0000
262 Y A 0.0000
263 W A 0.1323
264 S A 0.0387
265 Y A 0.4320
266 D A -1.2617
267 L A -0.9624
268 G A -1.0001
269 A A -0.8784
270 L A 0.0000
271 E A -1.4136
272 N A -1.4677
273 Y A 0.0000
274 L A 0.0000
275 N A -2.1338
276 K A -2.0176
277 T A 0.0000
278 N A -1.9187
279 F A -0.5407
280 N A -0.9870
281 H A 0.0000
282 S A 0.0000
283 V A 0.0000
284 F A 0.0000
285 D A 0.0000
286 V A 0.0000
287 P A 0.0000
288 L A 0.0000
289 H A 0.0000
290 Y A 0.2169
291 Q A -0.4414
292 F A 0.0000
293 H A -0.5599
294 A A -0.5982
295 A A 0.0000
296 S A 0.0000
297 T A -0.8975
298 Q A -1.3954
299 G A -1.1220
300 G A -1.0893
301 G A -1.1437
302 Y A -1.2617
303 D A -1.7147
304 M A 0.0000
305 R A -2.7744
306 K A -2.6639
307 L A 0.0000
308 L A -1.3541
309 N A -2.1831
310 G A -1.5681
311 T A 0.0000
312 V A 0.0000
313 V A -0.4544
314 S A -1.0957
315 K A -1.8393
316 H A -0.5720
317 P A -0.2337
318 L A 1.1872
319 K A 0.3369
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 0.0000
327 H A 0.0000
328 D A -0.4651
329 T A 0.0000
330 Q A 0.0000
331 P A 0.0000
332 G A -1.4033
333 Q A -0.6480
334 S A -0.4235
335 L A -0.0966
336 E A -0.8001
337 S A 0.0000
338 T A -0.7791
339 V A 0.0000
340 Q A -0.9336
341 T A -0.2441
342 W A 0.1388
343 F A 0.0000
344 K A 0.0000
345 P A -0.4854
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 -1.2910
355 E A -2.0461
356 S A -0.9796
357 G A -0.1196
358 Y A 0.0901
359 P A 0.0000
360 Q A 0.0000
361 V A 0.0000
362 F A 0.0000
363 Y A 0.1471
364 G A 0.0000
365 D A 0.0000
366 M A 0.0000
367 Y A -0.2108
368 G A 0.0000
369 T A 0.0000
370 K A -2.1140
371 G A -2.2668
372 D A -2.9417
373 S A -2.5911
374 Q A -2.7139
375 R A -3.0889
376 E A -2.4843
377 I A 0.0000
378 P A -0.7364
379 A A -0.5217
380 L A 0.0000
381 K A -1.7576
382 H A -2.1610
383 K A -2.3932
384 I A 0.0000
385 E A -1.5032
386 P A -1.1837
387 I A 0.0000
388 L A 0.0000
389 K A -1.4884
390 A A 0.0000
391 R A 0.0000
392 K A -0.9983
393 Q A -0.8605
394 Y A -0.6337
395 A A 0.0000
396 Y A -0.7284
397 G A -0.8720
398 A A -0.7404
399 Q A -1.1101
400 H A -0.8316
401 D A -1.2427
402 Y A -1.1728
403 F A -1.6633
404 D A -2.3483
405 H A -1.8112
406 H A -2.0724
407 D A 0.0000
408 I A -0.8982
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 -1.0263
415 G A -1.1178
416 D A -1.3019
417 S A -1.0321
418 S A -0.4105
419 V A -0.1668
420 A A -0.7004
421 N A -1.7048
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 0.0000
431 G A -0.9040
432 P A -0.7745
433 G A -0.9587
434 G A -0.6502
435 A A -1.2384
436 K A -1.8532
437 R A -2.5636
438 M A 0.0000
439 Y A -0.8983
440 V A 0.0000
441 G A 0.0000
442 R A -2.5902
443 Q A -2.2716
444 N A 0.0000
445 A A -1.3168
446 G A -0.8270
447 E A -0.7462
448 T A -0.3661
449 W A 0.0000
450 H A -1.3384
451 D A 0.0000
452 I A -0.5620
453 T A -1.0364
454 G A -1.4104
455 N A -1.7434
456 R A -1.8263
457 S A -1.6390
458 E A -2.0372
459 P A -1.1914
460 V A 0.0000
461 V A 0.7571
462 I A 0.0000
463 N A -1.1333
464 S A -1.0912
465 A A -1.0175
466 G A 0.0000
467 W A -0.9328
468 G A 0.0000
469 E A -2.4954
470 F A 0.0000
471 H A -1.7316
472 V A 0.0000
473 N A -1.2936
474 G A -1.0895
475 G A -0.6070
476 S A -0.5574
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 -1.3677
483 R A -2.2600
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 -0.5478 3.0895 View CSV PDB
4.5 -0.5898 3.0067 View CSV PDB
5.0 -0.6388 2.9116 View CSV PDB
5.5 -0.6857 2.8193 View CSV PDB
6.0 -0.7216 2.74 View CSV PDB
6.5 -0.7418 2.6784 View CSV PDB
7.0 -0.7481 2.6323 View CSV PDB
7.5 -0.7459 2.5952 View CSV PDB
8.0 -0.7381 2.5633 View CSV PDB
8.5 -0.7248 2.5373 View CSV PDB
9.0 -0.7045 2.5215 View CSV PDB