Project name: mi2699_1BLI_conf5

Status: done

Started: 2026-05-05 18:38:16
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]                                                (00:00:13)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:13)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:13)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:13)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d692f1d3036e706/tmp/folded.pdb                (00:05:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:43)
Show buried residues

Minimal score value
-3.6889
Maximal score value
2.0169
Average score
-0.6463
Total score value
-310.8927

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 1.3087
4 N A -0.0088
5 G A 0.1763
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 0.1303
14 Y A -0.3080
15 M A -0.7122
16 P A -1.1292
17 N A -1.6663
18 D A -2.2665
19 G A 0.0000
20 Q A -1.9584
21 H A 0.0000
22 W A 0.0000
23 K A -2.4920
24 R A -2.1466
25 L A 0.0000
26 Q A -2.7114
27 N A -2.1832
28 D A 0.0000
29 S A 0.0000
30 A A -1.3628
31 Y A -0.7609
32 L A 0.0000
33 A A -1.6281
34 E A -2.1772
35 H A 0.0000
36 G A -1.0837
37 I A 0.0000
38 T A -0.6013
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 -0.4178
50 S A -0.6237
51 Q A -0.8030
52 A A -0.4669
53 D A -0.3246
54 V A 0.1577
55 G A 0.0000
56 Y A 0.1828
57 G A 0.0000
58 A A 0.0000
59 Y A 0.0000
60 D A 0.0000
61 L A 0.2084
62 Y A 0.3932
63 D A 0.0000
64 L A 0.0000
65 G A 0.0000
66 E A -0.7053
67 F A -0.4322
68 H A -0.9787
69 Q A 0.0000
70 K A -1.0650
71 G A -0.9203
72 T A 0.0000
73 V A -0.1467
74 R A -0.5105
75 T A 0.0000
76 K A 0.0000
77 Y A 0.0000
78 G A 0.0000
79 T A -0.6628
80 K A 0.0000
81 G A -0.9375
82 E A -1.3667
83 L A 0.0000
84 Q A -1.4457
85 S A -1.5886
86 A A 0.0000
87 I A 0.0000
88 K A -2.7055
89 S A -2.2292
90 L A 0.0000
91 H A -2.4341
92 S A -2.1716
93 R A -3.2209
94 D A -3.0506
95 I A 0.0000
96 N A -1.5878
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 -0.5624
105 H A -0.0351
106 K A 0.0000
107 G A 0.0000
108 G A -0.1554
109 A A -0.3046
110 D A -0.7381
111 A A -0.3705
112 T A -0.5640
113 E A -1.1808
114 D A -1.7266
115 V A 0.0000
116 T A -0.8603
117 A A 0.0000
118 V A -0.4761
119 E A -0.3954
120 V A 0.0000
121 D A -0.3574
122 P A -0.2142
123 A A -0.3404
124 D A -0.3182
125 R A 0.0000
126 N A -0.4984
127 R A -0.7963
128 V A 1.1945
129 I A 2.0169
130 S A 0.4165
131 G A -0.5724
132 E A -2.0570
133 H A -1.1695
134 L A 0.1060
135 I A 0.0000
136 K A -1.4138
137 A A 0.0000
138 W A 0.2245
139 T A 0.0000
140 H A -0.5190
141 F A 0.0000
142 H A -1.5787
143 F A 0.0000
144 P A -0.9108
145 G A -0.7611
146 R A 0.0000
147 G A -0.7971
148 S A -0.9914
149 T A -0.1301
150 Y A 0.5718
151 S A -0.4607
152 D A -1.8010
153 F A -0.8536
154 K A -1.1473
155 W A 0.0000
156 H A 0.1206
157 W A 0.5141
158 Y A 1.0408
159 H A 0.0000
160 F A 0.0000
161 D A -0.4869
162 G A 0.0000
163 T A 0.0849
164 D A -0.0568
165 W A -0.8614
166 D A 0.0000
167 E A -1.8120
168 S A -1.6645
169 R A -2.4688
170 K A -2.7656
171 L A -1.7702
172 N A -2.1045
173 R A -2.0026
174 I A 0.0000
175 Y A 0.0000
176 K A -0.9382
177 F A 0.0000
178 Q A -1.4284
179 G A -1.4235
180 K A -1.4863
181 A A -0.9048
182 W A -0.4210
183 D A -1.1055
184 W A -0.0196
185 E A -0.8422
186 V A 0.7019
187 S A -0.1250
188 N A -0.8103
189 E A -0.4148
190 F A 0.8183
191 G A 0.0000
192 N A -0.1495
193 Y A 0.4747
194 D A -0.7139
195 Y A 0.4848
196 L A 1.6236
197 M A 1.5153
198 Y A 1.2195
199 A A 0.5293
200 D A -0.1511
201 I A -0.2229
202 D A -0.7091
203 Y A -1.4754
204 D A -2.3762
205 H A -1.5442
206 P A -1.7497
207 D A -2.2142
208 V A 0.0000
209 A A -1.3823
210 A A -1.3036
211 E A 0.0000
212 I A 0.0000
213 K A -1.7270
214 R A -2.2168
215 W A 0.0000
216 G A 0.0000
217 T A -1.9440
218 W A -1.0386
219 Y A 0.0000
220 A A 0.0000
221 N A -2.3077
222 E A -1.4539
223 L A 0.0000
224 Q A -2.2995
225 L A 0.0000
226 D A -1.5869
227 G A 0.0000
228 F A 0.0000
229 R A 0.0000
230 L A 0.0000
231 D A -0.7559
232 A A -0.6249
233 V A 0.0000
234 K A -1.3761
235 H A -1.5967
236 I A 0.0000
237 K A -1.6904
238 F A -0.6251
239 S A -0.9304
240 F A -1.2536
241 L A -1.3403
242 R A -2.9188
243 D A -2.7695
244 W A 0.0000
245 V A 0.0000
246 N A -2.9460
247 H A -2.9136
248 V A 0.0000
249 R A -3.2992
250 E A -3.6889
251 K A -3.4996
252 T A -2.7404
253 G A -2.7332
254 K A -3.0849
255 E A -2.7659
256 M A 0.0000
257 F A -0.3382
258 T A 0.0000
259 V A 0.0000
260 A A 0.0000
261 E A -0.1471
262 Y A 0.4611
263 W A 1.0796
264 S A 0.7139
265 Y A 0.8120
266 D A -1.0679
267 L A -1.0247
268 G A -1.1308
269 A A -0.8681
270 L A 0.0000
271 E A -2.1983
272 N A -2.4118
273 Y A 0.0000
274 L A 0.0000
275 N A -2.4370
276 K A -2.5934
277 T A -1.8003
278 N A -2.0628
279 F A -0.8922
280 N A -1.2707
281 H A 0.0000
282 S A 0.1557
283 V A 0.1631
284 F A 0.0000
285 D A 0.0000
286 V A 0.4851
287 P A 0.0000
288 L A 0.0000
289 H A 0.0000
290 Y A 0.1617
291 Q A -0.5373
292 F A 0.0000
293 H A -0.5901
294 A A -0.5687
295 A A 0.0000
296 S A 0.0000
297 T A -0.9871
298 Q A -1.5302
299 G A -1.2998
300 G A -1.0377
301 G A -1.0536
302 Y A -0.9205
303 D A -1.3579
304 M A 0.0000
305 R A -2.3678
306 K A -1.8230
307 L A 0.0000
308 L A -1.0540
309 N A -1.9951
310 G A -1.4720
311 T A 0.0000
312 V A 0.0000
313 V A -0.3769
314 S A -1.0057
315 K A -1.9145
316 H A -0.6825
317 P A -0.2547
318 L A 0.8353
319 K A 0.1220
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 -0.8314
329 T A 0.0000
330 Q A 0.0000
331 P A 0.0000
332 G A -1.5298
333 Q A -0.8271
334 S A -0.6105
335 L A -0.4484
336 E A -1.0593
337 S A 0.0000
338 T A -0.5380
339 V A 0.0000
340 Q A -0.6678
341 T A -0.1966
342 W A 0.2009
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 -1.3504
355 E A -1.8368
356 S A -0.7056
357 G A -0.0972
358 Y A 0.0195
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 0.1450
368 G A 0.0000
369 T A 0.0000
370 K A -1.3907
371 G A -1.9187
372 D A -2.6745
373 S A -2.3939
374 Q A -2.5309
375 R A -2.7181
376 E A -2.1728
377 I A 0.0000
378 P A -0.6586
379 A A -0.4273
380 L A 0.0000
381 K A -1.6187
382 H A -2.1087
383 K A -2.1110
384 I A 0.0000
385 E A -2.0868
386 P A -1.1999
387 I A 0.0000
388 L A 0.0000
389 K A -1.4248
390 A A 0.0000
391 R A 0.0000
392 K A -1.2878
393 Q A -1.1382
394 Y A -0.6921
395 A A 0.0000
396 Y A -0.5228
397 G A -0.7294
398 A A -0.7133
399 Q A -1.1833
400 H A -1.0956
401 D A -1.8347
402 Y A -1.5464
403 F A -1.7923
404 D A -2.5655
405 H A -2.1033
406 H A -2.0685
407 D A -1.7345
408 I A -0.9362
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 -1.1351
415 G A -1.2167
416 D A -1.1563
417 S A -0.9228
418 S A -0.5095
419 V A -0.4021
420 A A -0.6989
421 N A -1.8218
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 -0.8970
432 P A -0.9308
433 G A -1.0476
434 G A -0.6907
435 A A -1.1659
436 K A 0.0000
437 R A -2.5873
438 M A 0.0000
439 Y A -0.8277
440 V A 0.0000
441 G A 0.0000
442 R A -2.5966
443 Q A -2.6105
444 N A 0.0000
445 A A -1.4625
446 G A -1.1916
447 E A -1.1345
448 T A -0.5000
449 W A 0.0000
450 H A -0.9366
451 D A 0.0000
452 I A -0.1610
453 T A -0.7412
454 G A -0.8980
455 N A -1.2006
456 R A -1.6801
457 S A -1.5509
458 E A -2.2450
459 P A -1.1027
460 V A -0.3722
461 V A 0.7851
462 I A 0.0000
463 N A -1.1607
464 S A -1.1218
465 A A -0.8684
466 G A 0.0000
467 W A -0.7871
468 G A 0.0000
469 E A -2.4559
470 F A 0.0000
471 H A -1.5563
472 V A 0.0000
473 N A -1.1709
474 G A -0.9899
475 G A -0.5581
476 S A -0.4334
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 -1.4430
483 R A -2.0750
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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 -0.5015 3.8127 View CSV PDB
4.5 -0.5557 3.6579 View CSV PDB
5.0 -0.6192 3.4733 View CSV PDB
5.5 -0.681 3.2791 View CSV PDB
6.0 -0.7308 3.2012 View CSV PDB
6.5 -0.7631 3.1418 View CSV PDB
7.0 -0.7792 3.0974 View CSV PDB
7.5 -0.7852 3.0631 View CSV PDB
8.0 -0.7847 3.0381 View CSV PDB
8.5 -0.7771 3.0275 View CSV PDB
9.0 -0.7603 3.0369 View CSV PDB