Project name: 6b7aa099a0f5f15

Status: done

Started: 2025-02-21 08:33:14
Chain sequence(s) A: NPITEEDKAYWNKDAQDALDKQLGIKLREKQAKNVIFFLGDGMSLSTVTAARIYKGGLTGKFEREKISWEEFDFAALSKTYNTDKQVTDSAASATAYLTGVKTNQGVIGLDANTVRTNCSYQLDESLFTYSIAHWFQEAGRSTGVVTSTRVTHATPAGTYAHVADRDWENDSDVVHDREDPEICDDIAEQLVFREPGKNFKVIMGGGRRGFFPEEALDIEDGIPGEREDGKHLITDWLDDKASQGATASYVWNRDDLLAVDIRNTDYLMGLFSYTHLDTVLTRDAEMDPTLPEMTKVAIEMLTKDENGFFLLVEGGRIDHMHHANQIRQSLAETLDMEEAVSMALSMTDPEETIILVTADHGHTLTITGYADRNTDILDFAGISDLDDRRYTILDYGSGPGYHITEDGKRYEPTEEDLKDINFRYASAAPKHSVTHDGTDVGIWVNGPFAHLFTGVYEENYIPHALAYAACVGTGRTFCDEK
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]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6b7aa099a0f5f15/tmp/folded.pdb                (00:06:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:03)
Show buried residues

Minimal score value
-3.8363
Maximal score value
1.6662
Average score
-0.7339
Total score value
-353.7601

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
1 N A -1.0394
2 P A -0.5696
3 I A 0.6431
4 T A -0.8281
5 E A -1.9811
6 E A -1.5682
7 D A -1.9289
8 K A -2.7626
9 A A -1.9465
10 Y A -1.7237
11 W A -2.1251
12 N A -3.1039
13 K A -3.4035
14 D A -2.8535
15 A A -2.4280
16 Q A -3.6289
17 D A -3.8363
18 A A -2.5853
19 L A -1.8209
20 D A -2.9109
21 K A -3.0971
22 Q A -2.2550
23 L A -0.3492
24 G A -0.9928
25 I A -0.9883
26 K A -1.3047
27 L A -0.2409
28 R A -1.8772
29 E A -2.4669
30 K A -2.1044
31 Q A -1.4733
32 A A 0.0000
33 K A -2.0989
34 N A 0.0000
35 V A 0.0000
36 I A 0.0000
37 F A 0.0000
38 F A 0.0000
39 L A 0.0000
40 G A 0.0000
41 D A 0.0000
42 G A 0.0000
43 M A 0.0000
44 S A 0.0000
45 L A 0.7367
46 S A 0.4591
47 T A 0.0000
48 V A 0.0000
49 T A 0.0052
50 A A 0.0000
51 A A 0.0000
52 R A -1.1385
53 I A -1.0989
54 Y A -0.2453
55 K A -0.4168
56 G A 0.0000
57 G A -0.6980
58 L A 0.8451
59 T A -0.0376
60 G A -1.0951
61 K A -2.2133
62 F A -1.8937
63 E A -1.8961
64 R A -2.2748
65 E A 0.0000
66 K A -2.7011
67 I A 0.0000
68 S A -1.4385
69 W A 0.0000
70 E A -2.0074
71 E A -2.6722
72 F A 0.0000
73 D A -2.1908
74 F A -0.6174
75 A A 0.0695
76 A A 0.0000
77 L A 0.8769
78 S A 0.0000
79 K A -0.6117
80 T A 0.0000
81 Y A -0.7651
82 N A 0.0000
83 T A -1.3904
84 D A -2.2649
85 K A -2.2509
86 Q A -1.7660
87 V A -0.6334
88 T A 0.0000
89 D A 0.0000
90 S A 0.0000
91 A A 0.0000
92 A A 0.0000
93 S A 0.0000
94 A A 0.0000
95 T A 0.0000
96 A A 0.0000
97 Y A 0.0000
98 L A 0.0000
99 T A 0.0000
100 G A 0.0000
101 V A 0.3573
102 K A -0.2902
103 T A 0.0000
104 N A -1.1438
105 Q A -1.0598
106 G A 0.0000
107 V A 0.0000
108 I A 0.0000
109 G A 0.0000
110 L A 0.0000
111 D A -0.3396
112 A A -0.7990
113 N A -0.9938
114 T A 0.0000
115 V A 0.7836
116 R A -0.2337
117 T A -0.8915
118 N A -0.4618
119 C A 0.0000
120 S A 0.3980
121 Y A 0.0351
122 Q A 0.0000
123 L A 0.7346
124 D A -1.0288
125 E A -1.7797
126 S A -1.0223
127 L A -0.7029
128 F A -0.1306
129 T A 0.0000
130 Y A 0.4813
131 S A 0.0000
132 I A 0.0000
133 A A 0.0000
134 H A -0.9488
135 W A -0.6738
136 F A 0.0000
137 Q A -1.6077
138 E A -2.0945
139 A A -1.3575
140 G A -1.4698
141 R A -1.6110
142 S A 0.0000
143 T A 0.0000
144 G A 0.0000
145 V A 0.0000
146 V A 0.0000
147 T A 0.0000
148 S A 0.0000
149 T A 0.0000
150 R A -0.3328
151 V A 0.0000
152 T A 0.0000
153 H A -0.5434
154 A A 0.0000
155 T A 0.0000
156 P A 0.0000
157 A A 0.0000
158 G A 0.0000
159 T A 0.0000
160 Y A 0.0000
161 A A 0.0000
162 H A -0.3092
163 V A 0.0000
164 A A 0.0000
165 D A 0.0000
166 R A -1.3362
167 D A -2.2575
168 W A 0.0000
169 E A 0.0000
170 N A 0.0000
171 D A 0.0000
172 S A -1.6678
173 D A -1.9197
174 V A 0.0000
175 V A -2.1302
176 H A -2.4049
177 D A -2.8614
178 R A -3.1558
179 E A -2.6804
180 D A -2.6327
181 P A -2.0178
182 E A -1.8743
183 I A 0.1470
184 C A 0.0000
185 D A -0.5343
186 D A 0.0000
187 I A 0.0000
188 A A 0.0000
189 E A -0.6246
190 Q A 0.0000
191 L A 0.0000
192 V A 0.0000
193 F A -1.2458
194 R A -2.7965
195 E A -2.8892
196 P A 0.0000
197 G A 0.0000
198 K A -1.9235
199 N A -1.5178
200 F A 0.0000
201 K A -0.8364
202 V A 0.0000
203 I A 0.0000
204 M A 0.0000
205 G A 0.0000
206 G A 0.0000
207 G A 0.0000
208 R A 0.0000
209 R A -0.4358
210 G A 0.0000
211 F A 0.0000
212 F A 0.0000
213 P A 0.0000
214 E A -3.2442
215 E A -2.6644
216 A A -0.6220
217 L A 0.8973
218 D A 0.0000
219 I A 1.5137
220 E A -0.6774
221 D A -1.3603
222 G A 0.1382
223 I A 0.2455
224 P A -0.4665
225 G A 0.0000
226 E A -1.8205
227 R A 0.0000
228 E A -3.3164
229 D A -2.8440
230 G A -2.6027
231 K A -2.1921
232 H A -1.3654
233 L A 0.0000
234 I A -0.4966
235 T A -1.0266
236 D A -1.6704
237 W A 0.0000
238 L A -0.7428
239 D A -2.3427
240 D A -1.8260
241 K A 0.0000
242 A A -1.3713
243 S A -1.5106
244 Q A -1.8736
245 G A -1.4468
246 A A -1.1956
247 T A -0.7701
248 A A -0.5914
249 S A -0.3572
250 Y A 0.2853
251 V A 0.0000
252 W A -0.1452
253 N A -1.2877
254 R A -1.9481
255 D A -2.4705
256 D A -1.6867
257 L A 0.0000
258 L A -0.3722
259 A A -0.7383
260 V A -1.1194
261 D A -2.3434
262 I A -1.9990
263 R A -3.1242
264 N A -2.4732
265 T A 0.0000
266 D A -1.9383
267 Y A -0.5796
268 L A 0.0000
269 M A 0.0000
270 G A 0.0000
271 L A 0.0000
272 F A 0.0000
273 S A -0.4701
274 Y A -0.1322
275 T A -0.3569
276 H A -0.5906
277 L A 0.0000
278 D A -1.6259
279 T A 0.0000
280 V A 0.0534
281 L A 0.4295
282 T A -0.3991
283 R A -1.5569
284 D A -2.5418
285 A A -1.7820
286 E A -2.7245
287 M A -1.8851
288 D A -1.6956
289 P A 0.0000
290 T A -0.4308
291 L A 0.0000
292 P A 0.0000
293 E A -0.5324
294 M A 0.0000
295 T A 0.0000
296 K A -0.7563
297 V A 0.0000
298 A A 0.0000
299 I A 0.0000
300 E A -1.5062
301 M A 0.0000
302 L A 0.0000
303 T A -1.5247
304 K A -2.5303
305 D A -2.3246
306 E A -3.0242
307 N A -2.7109
308 G A 0.0000
309 F A 0.0000
310 F A 0.0000
311 L A 0.0000
312 L A 0.0000
313 V A 0.0000
314 E A 0.0000
315 G A 0.0000
316 G A 0.0000
317 R A -0.6362
318 I A 0.0000
319 D A -0.6031
320 H A -0.8303
321 M A 0.0000
322 H A 0.0000
323 H A -0.9932
324 A A -1.0515
325 N A 0.0000
326 Q A 0.0000
327 I A 0.0000
328 R A -0.7904
329 Q A 0.0000
330 S A 0.0000
331 L A 0.0000
332 A A 0.0000
333 E A 0.0000
334 T A 0.0000
335 L A -0.4335
336 D A -0.6776
337 M A 0.0000
338 E A 0.0000
339 E A -1.8191
340 A A 0.0000
341 V A 0.0000
342 S A -0.5821
343 M A -0.3866
344 A A 0.0000
345 L A -0.1771
346 S A -0.1906
347 M A -0.2688
348 T A -0.9436
349 D A -2.3932
350 P A -1.8906
351 E A -2.9479
352 E A -2.4373
353 T A 0.0000
354 I A 0.0000
355 I A 0.0000
356 L A 0.0000
357 V A 0.0000
358 T A 0.0000
359 A A 0.0000
360 D A 0.0000
361 H A 0.0000
362 G A 0.0000
363 H A 0.0000
364 T A -0.3750
365 L A 0.0000
366 T A 0.2483
367 I A 0.8386
368 T A 0.6011
369 G A 0.6293
370 Y A 0.7267
371 A A -1.0476
372 D A -2.6793
373 R A -3.0310
374 N A -3.1917
375 T A -2.4119
376 D A -2.1894
377 I A 0.0000
378 L A 0.0000
379 D A -1.4657
380 F A -0.0390
381 A A 0.3707
382 G A 0.6125
383 I A 0.8650
384 S A -0.4274
385 D A -1.4074
386 L A 0.0758
387 D A -1.5053
388 D A -1.9638
389 R A -1.3238
390 R A -0.3406
391 Y A 0.1750
392 T A 0.0000
393 I A 0.0000
394 L A 0.0000
395 D A -0.2904
396 Y A 0.0000
397 G A -0.2879
398 S A 0.0000
399 G A 0.0000
400 P A -1.2662
401 G A -0.6327
402 Y A -0.1537
403 H A -0.5804
404 I A -0.3617
405 T A -1.7301
406 E A -2.8899
407 D A -3.0972
408 G A -2.3448
409 K A -2.5882
410 R A -1.5076
411 Y A -0.7340
412 E A -0.9023
413 P A 0.0000
414 T A -1.7664
415 E A -3.0313
416 E A -3.5570
417 D A -2.9211
418 L A 0.0000
419 K A -3.5580
420 D A -3.2691
421 I A -1.3006
422 N A -1.9628
423 F A -1.8687
424 R A -1.5027
425 Y A 0.0000
426 A A -0.3579
427 S A 0.0000
428 A A -0.2347
429 A A -0.3663
430 P A -1.1840
431 K A -2.2361
432 H A -1.8842
433 S A -1.3396
434 V A 0.0000
435 T A -0.6078
436 H A -0.3120
437 D A -0.5400
438 G A -0.6535
439 T A -0.3625
440 D A -0.1821
441 V A 0.0000
442 G A 0.0000
443 I A 0.0000
444 W A 0.0000
445 V A 0.0000
446 N A -0.9221
447 G A 0.0000
448 P A 0.0000
449 F A 0.0000
450 A A 0.0000
451 H A -0.3788
452 L A 0.2399
453 F A 0.0000
454 T A 0.2941
455 G A 0.8879
456 V A 1.6662
457 Y A 0.5962
458 E A -0.4989
459 E A 0.0000
460 N A -0.4350
461 Y A -0.0665
462 I A 0.0000
463 P A 0.0000
464 H A -0.9631
465 A A 0.0000
466 L A 0.0000
467 A A 0.0000
468 Y A -0.7415
469 A A 0.0000
470 A A 0.0000
471 C A -0.5307
472 V A 0.0000
473 G A -0.9381
474 T A -0.8180
475 G A -1.7344
476 R A -2.6259
477 T A 0.0000
478 F A -1.6934
479 C A -1.7235
480 D A -3.1045
481 E A -3.0880
482 K A -2.7392
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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 -0.4176 3.4993 View CSV PDB
4.5 -0.5118 3.3022 View CSV PDB
5.0 -0.6252 3.0684 View CSV PDB
5.5 -0.7424 2.8278 View CSV PDB
6.0 -0.8488 2.6047 View CSV PDB
6.5 -0.9342 2.4187 View CSV PDB
7.0 -0.9957 2.2705 View CSV PDB
7.5 -1.0376 2.1455 View CSV PDB
8.0 -1.065 2.0848 View CSV PDB
8.5 -1.0779 2.0486 View CSV PDB
9.0 -1.0737 2.0298 View CSV PDB