Project name: mi2699_1BLI_conf4

Status: done

Started: 2026-05-05 16:57:21
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6dd372264fbde04/tmp/folded.pdb                (00:05:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:29)
Show buried residues

Minimal score value
-3.8765
Maximal score value
1.9987
Average score
-0.6948
Total score value
-334.1939

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 1.3155
4 N A -0.0958
5 G A 0.1497
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 0.0591
14 Y A -0.4479
15 M A 0.0000
16 P A -0.9092
17 N A -1.1842
18 D A -1.2270
19 G A 0.0000
20 Q A -1.4515
21 H A 0.0000
22 W A 0.0000
23 K A -1.9287
24 R A -1.8256
25 L A 0.0000
26 Q A -1.9464
27 N A -1.9811
28 D A -1.3429
29 S A 0.0000
30 A A -0.8982
31 Y A -0.6364
32 L A 0.0000
33 A A -1.4673
34 E A -2.0721
35 H A 0.0000
36 G A -1.2746
37 I A 0.0000
38 T A -0.7360
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 -0.4402
50 S A -0.7385
51 Q A -0.8703
52 A A -0.6899
53 D A -0.6104
54 V A -0.0527
55 G A 0.0000
56 Y A 0.0624
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 -0.6480
67 F A -0.5045
68 H A -0.9986
69 Q A 0.0000
70 K A -0.9787
71 G A -0.9025
72 T A 0.0000
73 V A -0.2077
74 R A -0.5439
75 T A 0.0000
76 K A 0.0000
77 Y A 0.0000
78 G A 0.0000
79 T A -0.6940
80 K A -0.8518
81 G A -1.0349
82 E A -1.3940
83 L A 0.0000
84 Q A -1.5546
85 S A -1.5046
86 A A 0.0000
87 I A 0.0000
88 K A -2.6900
89 S A -2.1600
90 L A 0.0000
91 H A -3.0571
92 S A -2.3455
93 R A -2.9400
94 D A -3.0328
95 I A 0.0000
96 N A -1.7155
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 -0.5945
105 H A 0.0000
106 K A 0.0000
107 G A 0.0000
108 G A -0.1514
109 A A 0.0000
110 D A -0.8395
111 A A -0.6816
112 T A -0.9340
113 E A -1.2715
114 D A -1.8077
115 V A 0.0000
116 T A -1.0568
117 A A 0.0000
118 V A 0.0000
119 E A 0.0000
120 V A 0.0000
121 D A -0.9710
122 P A -0.9359
123 A A -0.9469
124 D A -2.5199
125 R A -1.7103
126 N A -1.6945
127 R A -1.9271
128 V A -0.0197
129 I A 0.7185
130 S A -0.3054
131 G A -1.1583
132 E A -2.3028
133 H A -1.3600
134 L A 0.0129
135 I A 0.0000
136 K A -1.4946
137 A A 0.0000
138 W A -0.1711
139 T A 0.0000
140 H A -0.9187
141 F A 0.0000
142 H A -1.5787
143 F A 0.0000
144 P A -1.0209
145 G A -0.9359
146 R A 0.0000
147 G A -1.0622
148 S A -1.2464
149 T A -0.3330
150 Y A 0.1747
151 S A -0.9420
152 D A -1.9626
153 F A -1.5319
154 K A -1.8296
155 W A 0.0000
156 H A -0.0720
157 W A 0.3885
158 Y A 1.0208
159 H A 0.0000
160 F A 0.0000
161 D A -0.9830
162 G A 0.0000
163 T A 0.0000
164 D A -0.1844
165 W A -0.7460
166 D A 0.0000
167 E A -1.4795
168 S A -1.3200
169 R A -1.7448
170 K A -2.0591
171 L A -0.7283
172 N A -1.4964
173 R A -1.2357
174 I A -0.0089
175 Y A 0.0000
176 K A 0.0000
177 F A 0.0000
178 Q A -1.7116
179 G A -1.2714
180 K A -0.9917
181 A A -0.6293
182 W A -0.5148
183 D A -1.2650
184 W A -0.2893
185 E A -1.1834
186 V A -0.3924
187 S A -0.8460
188 N A -1.8538
189 E A -1.4618
190 F A -0.4463
191 G A 0.0000
192 N A -0.3722
193 Y A 0.7055
194 D A 0.1121
195 Y A 1.3038
196 L A 1.9987
197 M A 1.0745
198 Y A 0.7890
199 A A 0.0000
200 D A -0.7727
201 I A 0.0000
202 D A -0.9626
203 Y A -1.6295
204 D A -2.4218
205 H A -1.4960
206 P A -1.6989
207 D A -1.9977
208 V A 0.0000
209 A A -1.2589
210 A A -1.0798
211 E A -1.0837
212 I A 0.0000
213 K A -1.4491
214 R A -1.4602
215 W A 0.0000
216 G A 0.0000
217 T A -1.5847
218 W A -1.1236
219 Y A 0.0000
220 A A 0.0000
221 N A -2.1673
222 E A -1.6932
223 L A 0.0000
224 Q A -2.4060
225 L A 0.0000
226 D A -1.2894
227 G A 0.0000
228 F A 0.0000
229 R A 0.0000
230 L A 0.0000
231 D A -0.5703
232 A A -0.7020
233 V A 0.0000
234 K A -1.4532
235 H A -1.2265
236 I A 0.0000
237 K A -1.8416
238 F A -1.0123
239 S A -1.1864
240 F A 0.0000
241 L A 0.0000
242 R A -2.4561
243 D A -1.9624
244 W A 0.0000
245 V A 0.0000
246 N A -3.1224
247 H A -2.6554
248 V A 0.0000
249 R A -3.1939
250 E A -3.8765
251 K A -3.5191
252 T A -2.7006
253 G A -2.6326
254 K A -2.8362
255 E A -2.8654
256 M A 0.0000
257 F A -0.4516
258 T A 0.0000
259 V A 0.0000
260 A A 0.0000
261 E A -0.3865
262 Y A 0.0146
263 W A 0.4624
264 S A 0.2807
265 Y A 0.5716
266 D A -1.3293
267 L A -1.2713
268 G A -1.4202
269 A A -1.3579
270 L A 0.0000
271 E A -3.1356
272 N A -2.8653
273 Y A 0.0000
274 L A 0.0000
275 N A -3.2448
276 K A -3.1308
277 T A 0.0000
278 N A -2.3468
279 F A -1.2703
280 N A -1.1001
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 0.3551
291 Q A -0.0780
292 F A 0.0000
293 H A -0.5946
294 A A -0.5163
295 A A 0.0000
296 S A 0.0000
297 T A -0.9817
298 Q A -1.4773
299 G A -1.2144
300 G A -0.9688
301 G A -0.9890
302 Y A -0.7964
303 D A -1.2561
304 M A 0.0000
305 R A -2.2153
306 K A -1.6861
307 L A 0.0000
308 L A -1.0939
309 N A -1.9619
310 G A -1.5106
311 T A 0.0000
312 V A 0.0000
313 V A -0.7614
314 S A -1.2085
315 K A -2.1269
316 H A -0.9092
317 P A -0.2870
318 L A 1.0392
319 K A 0.1080
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 -0.7967
329 T A 0.0000
330 Q A 0.0000
331 P A 0.0000
332 G A -1.2859
333 Q A -0.8091
334 S A -0.5016
335 L A -0.0978
336 E A -0.8182
337 S A 0.0000
338 T A -0.4621
339 V A 0.0000
340 Q A -0.7690
341 T A -0.2348
342 W A 0.2030
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 -1.2695
355 E A -1.9935
356 S A -0.9394
357 G A -0.1933
358 Y A 0.1142
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 -0.1522
368 G A 0.0000
369 T A 0.0000
370 K A -1.6547
371 G A -2.0145
372 D A -2.7191
373 S A -2.4278
374 Q A -2.5163
375 R A -2.7291
376 E A -2.2441
377 I A 0.0000
378 P A -0.6682
379 A A -0.3414
380 L A -0.6278
381 K A -1.1703
382 H A -1.6094
383 K A -1.4470
384 I A 0.0000
385 E A -1.3540
386 P A -0.9204
387 I A 0.0000
388 L A 0.0000
389 K A -1.7515
390 A A 0.0000
391 R A 0.0000
392 K A -1.6698
393 Q A -1.4704
394 Y A -0.9544
395 A A 0.0000
396 Y A -0.8644
397 G A 0.0000
398 A A -0.8861
399 Q A -1.1080
400 H A -0.8606
401 D A -1.2919
402 Y A -1.2778
403 F A -1.5752
404 D A -2.3947
405 H A -1.9391
406 H A -1.9441
407 D A -1.4961
408 I A -1.1107
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 -1.3018
415 G A -1.7619
416 D A -2.0130
417 S A -1.2608
418 S A -0.6342
419 V A -0.4152
420 A A -0.8714
421 N A -1.8786
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 -0.8722
431 G A -1.0253
432 P A -1.0241
433 G A -1.3047
434 G A -0.9043
435 A A -1.2664
436 K A -1.7871
437 R A -2.3697
438 M A 0.0000
439 Y A -0.8193
440 V A 0.0000
441 G A 0.0000
442 R A -2.6045
443 Q A -2.8565
444 N A 0.0000
445 A A -1.5589
446 G A -1.3452
447 E A -1.5125
448 T A -0.6667
449 W A 0.0000
450 H A -1.1936
451 D A 0.0000
452 I A -0.4431
453 T A -0.5395
454 G A -0.9951
455 N A -1.2682
456 R A -1.6678
457 S A -1.5507
458 E A -2.1873
459 P A -0.9985
460 V A -0.3984
461 V A 0.8893
462 I A 0.0000
463 N A -1.1530
464 S A -1.1372
465 A A -0.8778
466 G A 0.0000
467 W A -0.7571
468 G A 0.0000
469 E A -2.3971
470 F A 0.0000
471 H A -1.8122
472 V A 0.0000
473 N A -1.3554
474 G A -1.2781
475 G A -0.7660
476 S A -0.6137
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 -1.6058
483 R A -2.2848
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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 -0.5384 3.6314 View CSV PDB
4.5 -0.5917 3.3577 View CSV PDB
5.0 -0.6554 2.9794 View CSV PDB
5.5 -0.7182 2.5614 View CSV PDB
6.0 -0.7688 2.4768 View CSV PDB
6.5 -0.801 2.3918 View CSV PDB
7.0 -0.8168 2.307 View CSV PDB
7.5 -0.8229 2.2233 View CSV PDB
8.0 -0.8234 2.1429 View CSV PDB
8.5 -0.8177 2.071 View CSV PDB
9.0 -0.8034 2.0162 View CSV PDB