Project name: mi2699_1BLI_conf2

Status: done

Started: 2026-05-05 16:37:00
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                                          (00:06:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dcc8e97af6a26d5/tmp/folded.pdb                (00:06:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:02)
Show buried residues

Minimal score value
-3.6535
Maximal score value
1.4201
Average score
-0.6559
Total score value
-315.4817

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 1.1630
4 N A 0.1002
5 G A 0.1788
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 0.2149
14 Y A -0.2854
15 M A 0.0000
16 P A -1.1686
17 N A -1.5056
18 D A -1.9784
19 G A 0.0000
20 Q A -1.8725
21 H A 0.0000
22 W A 0.0000
23 K A -2.7352
24 R A -2.5022
25 L A 0.0000
26 Q A -2.3734
27 N A -2.2057
28 D A -1.0980
29 S A 0.0000
30 A A -0.8747
31 Y A -0.1356
32 L A 0.0000
33 A A -1.2647
34 E A -1.9917
35 H A -1.3444
36 G A -1.1808
37 I A 0.0000
38 T A -1.1120
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 -0.5558
50 S A -0.8413
51 Q A -1.2008
52 A A -0.7843
53 D A -0.6257
54 V A 0.0128
55 G A 0.0000
56 Y A 0.0608
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 -0.7889
67 F A -0.5680
68 H A -1.0423
69 Q A 0.0000
70 K A -1.1596
71 G A -0.9589
72 T A 0.0000
73 V A -0.0940
74 R A -0.5800
75 T A 0.0000
76 K A 0.0000
77 Y A 0.0000
78 G A 0.0000
79 T A -0.6916
80 K A -0.8329
81 G A -1.1817
82 E A -1.5701
83 L A 0.0000
84 Q A -1.4741
85 S A -1.5022
86 A A 0.0000
87 I A 0.0000
88 K A -2.4059
89 S A 0.0000
90 L A 0.0000
91 H A -2.3239
92 S A -1.8636
93 R A -2.5153
94 D A -2.6677
95 I A 0.0000
96 N A -1.6967
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 -0.4016
105 H A -0.0541
106 K A 0.0000
107 G A 0.0000
108 G A -0.2283
109 A A 0.0000
110 D A -0.8511
111 A A -0.3860
112 T A -0.6917
113 E A -1.1630
114 D A -1.8393
115 V A 0.0000
116 T A -1.2863
117 A A 0.0000
118 V A -1.0258
119 E A -1.0192
120 V A 0.0000
121 D A -1.0984
122 P A -0.7387
123 A A -0.1238
124 D A -0.5275
125 R A -0.6857
126 N A -1.2190
127 R A -1.4195
128 V A 0.9236
129 I A 1.2606
130 S A -0.1343
131 G A -1.2383
132 E A -2.5921
133 H A -1.5497
134 L A -0.4282
135 I A 0.0000
136 K A -1.6782
137 A A 0.0000
138 W A 0.0492
139 T A 0.0000
140 H A -0.4791
141 F A 0.0000
142 H A -1.2836
143 F A 0.0000
144 P A -0.9510
145 G A -0.8814
146 R A 0.0000
147 G A -0.8041
148 S A -0.8363
149 T A -0.4235
150 Y A -0.0231
151 S A -0.9052
152 D A -1.7957
153 F A -0.9577
154 K A -0.9729
155 W A 0.0000
156 H A 0.1510
157 W A 0.5516
158 Y A 0.9226
159 H A 0.0000
160 F A 0.0000
161 D A -0.5191
162 G A 0.0000
163 T A 0.0000
164 D A -0.1148
165 W A -0.9134
166 D A 0.0000
167 E A -1.6978
168 S A -1.5091
169 R A -2.3332
170 K A -2.7596
171 L A -1.8806
172 N A -1.9882
173 R A -2.1921
174 I A 0.0000
175 Y A 0.0000
176 K A -1.1326
177 F A 0.0000
178 Q A -1.8304
179 G A -1.2387
180 K A -1.3574
181 A A -1.0413
182 W A -0.6009
183 D A -1.3937
184 W A -0.0144
185 E A -0.8638
186 V A 0.7601
187 S A -0.3266
188 N A -0.7048
189 E A -0.1193
190 F A 1.2486
191 G A -0.0107
192 N A 0.0282
193 Y A 0.8222
194 D A -0.4912
195 Y A 0.7263
196 L A 1.4201
197 M A 1.1332
198 Y A 0.9067
199 A A 0.0000
200 D A -0.1762
201 I A -0.0743
202 D A 0.0000
203 Y A -1.1424
204 D A -2.1831
205 H A -1.3821
206 P A -1.6116
207 D A -2.1636
208 V A 0.0000
209 A A 0.0000
210 A A -1.2989
211 E A -1.3318
212 I A 0.0000
213 K A -1.7164
214 R A -2.0766
215 W A 0.0000
216 G A 0.0000
217 T A -1.7018
218 W A -0.9914
219 Y A 0.0000
220 A A 0.0000
221 N A -1.7299
222 E A -1.1287
223 L A 0.0000
224 Q A -1.9206
225 L A 0.0000
226 D A -1.4295
227 G A 0.0000
228 F A 0.0000
229 R A 0.0000
230 L A 0.0000
231 D A -0.5824
232 A A -0.5301
233 V A -0.5862
234 K A -1.2955
235 H A -1.1428
236 I A 0.0000
237 K A -1.2733
238 F A -0.3916
239 S A -0.5091
240 F A -0.9131
241 L A -0.6190
242 R A -1.5304
243 D A -2.3119
244 W A 0.0000
245 V A 0.0000
246 N A -2.6774
247 H A -2.5967
248 V A 0.0000
249 R A -3.3441
250 E A -3.6535
251 K A -3.4246
252 T A -2.6411
253 G A -2.6467
254 K A -3.0353
255 E A -2.7694
256 M A 0.0000
257 F A -0.2939
258 T A 0.0000
259 V A 0.0000
260 A A 0.0000
261 E A -0.2650
262 Y A 0.4698
263 W A 0.6270
264 S A 0.3460
265 Y A 0.5478
266 D A -1.3169
267 L A 0.0000
268 G A -1.2201
269 A A -0.8864
270 L A 0.0000
271 E A -2.0674
272 N A -2.3499
273 Y A -1.5794
274 L A 0.0000
275 N A -2.6633
276 K A -2.7000
277 T A 0.0000
278 N A -2.1528
279 F A -1.2667
280 N A -1.2778
281 H A -0.5493
282 S A 0.0085
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 0.3307
291 Q A -0.1793
292 F A 0.0000
293 H A -0.5425
294 A A -0.4813
295 A A 0.0000
296 S A 0.0000
297 T A -0.9377
298 Q A -1.4734
299 G A -1.1913
300 G A -0.8959
301 G A -0.9624
302 Y A -0.7280
303 D A -1.1335
304 M A 0.0000
305 R A -2.0350
306 K A -1.6941
307 L A 0.0000
308 L A -0.9057
309 N A -1.9006
310 G A -1.4523
311 T A 0.0000
312 V A 0.0000
313 V A -0.4684
314 S A -1.2301
315 K A -1.9009
316 H A -0.7197
317 P A -0.2650
318 L A 1.0462
319 K A 0.0572
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 -0.2953
327 H A 0.0000
328 D A -0.5647
329 T A 0.0000
330 Q A 0.0000
331 P A 0.0000
332 G A -1.4567
333 Q A -0.6278
334 S A -0.4190
335 L A -0.1235
336 E A -0.8455
337 S A 0.0000
338 T A -0.6571
339 V A 0.0000
340 Q A -0.9673
341 T A -0.2387
342 W A 0.1326
343 F A 0.0000
344 K A 0.0000
345 P A -0.2911
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 -1.3303
355 E A -1.8403
356 S A -0.8002
357 G A -0.2230
358 Y A 0.0506
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 -0.1274
368 G A 0.0000
369 T A 0.0000
370 K A -1.9754
371 G A -2.0909
372 D A -2.7686
373 S A -2.4270
374 Q A -2.4657
375 R A -2.6349
376 E A -2.2721
377 I A 0.0000
378 P A -0.7622
379 A A -0.5132
380 L A 0.0000
381 K A -1.6537
382 H A -2.0786
383 K A -2.0553
384 I A 0.0000
385 E A -1.9195
386 P A -1.1943
387 I A 0.0000
388 L A 0.0000
389 K A -1.5525
390 A A 0.0000
391 R A 0.0000
392 K A -1.1459
393 Q A -1.0645
394 Y A -0.7976
395 A A 0.0000
396 Y A -0.6999
397 G A -0.9017
398 A A -1.0711
399 Q A -1.3080
400 H A -1.1246
401 D A -1.6945
402 Y A -1.3690
403 F A -1.5239
404 D A -2.3391
405 H A -1.7869
406 H A -1.9381
407 D A -1.4344
408 I A -0.8625
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 -1.5427
415 G A -1.4285
416 D A -1.6305
417 S A -1.1501
418 S A -0.6396
419 V A -0.5755
420 A A -0.7532
421 N A -1.7284
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 -0.7853
432 P A -0.8612
433 G A -0.9897
434 G A -0.7383
435 A A -1.2541
436 K A -1.8367
437 R A -2.5209
438 M A 0.0000
439 Y A -0.6567
440 V A 0.0000
441 G A 0.0000
442 R A -2.6212
443 Q A -2.5139
444 N A 0.0000
445 A A -1.4536
446 G A -1.1851
447 E A -1.1479
448 T A -0.4698
449 W A 0.0000
450 H A -1.0089
451 D A 0.0000
452 I A -0.2690
453 T A -0.7858
454 G A -1.0415
455 N A -1.2676
456 R A -1.4518
457 S A -1.3199
458 E A -1.5700
459 P A -0.8914
460 V A 0.0000
461 V A 0.7836
462 I A 0.0000
463 N A -1.1339
464 S A -1.1230
465 A A -0.9598
466 G A 0.0000
467 W A -0.5410
468 G A 0.0000
469 E A -2.1298
470 F A 0.0000
471 H A -1.7908
472 V A 0.0000
473 N A -1.1620
474 G A -0.9624
475 G A -0.6249
476 S A -0.4405
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 -1.5071
483 R A -2.3183
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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 -0.5136 4.1973 View CSV PDB
4.5 -0.5676 4.0655 View CSV PDB
5.0 -0.6302 3.9111 View CSV PDB
5.5 -0.6902 3.7523 View CSV PDB
6.0 -0.7376 3.6033 View CSV PDB
6.5 -0.7674 3.4743 View CSV PDB
7.0 -0.7818 3.365 View CSV PDB
7.5 -0.7867 3.2678 View CSV PDB
8.0 -0.7853 3.1788 View CSV PDB
8.5 -0.777 3.1011 View CSV PDB
9.0 -0.7598 3.0422 View CSV PDB