Project name: P11828

Status: done

Started: 2025-06-28 11:27:40
Chain sequence(s) A: MAKLVLSLCFLLFSGCCFAFSFREQPQQNECQIQRLNALKPDNRIESEGGFIETWNPNNKPFQCAGVALSRCTLNRNALRRPSYTNAPQEIYIQQGSGIFGMIFPGCPSTFEEPQQKGQSSRPQDRHQKIYHFREGDLIAVPTGFAYWMYNNEDTPVVAVSLIDTNSFQNQLDQMPRRFYLAGNQEQEFLQYQPQKQQGGTQSQKGKRQQEEENEGGSILSGFAPEFLEHAFVVDRQIVRKLQGENEEEEKGAIVTVKGGLSVISPPTEEQQQRPEEEEKPDCDEKDKHCQSQSRNGIDETICTMRLRHNIGQTSSPDIFNPQAGSITTATSLDFPALSWLKLSAQFGSLRKNAMFVPHYNLNANSIIYALNGRALVQVVNCNGERVFDGELQEGQVLIVPQNFAVAARSQSDNFEYVSFKTNDRPSIGNLAGANSLLNALPEEVIQQTFNLRRQQARQVKNNNPFSFLVPPKESQRRVVA
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4b2adb8bde81e23/tmp/folded.pdb                (00:07:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:16)
Show buried residues

Minimal score value
-5.9264
Maximal score value
4.7682
Average score
-1.0274
Total score value
-494.1778

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 M A 1.1694
2 A A 0.7105
3 K A 0.0732
4 L A 2.0238
5 V A 2.9305
6 L A 2.8173
7 S A 2.9016
8 L A 4.1777
9 C A 4.3597
10 F A 4.7682
11 L A 4.4593
12 L A 4.3668
13 F A 4.4941
14 S A 2.9980
15 G A 2.2653
16 C A 2.8274
17 C A 2.7671
18 F A 3.1585
19 A A 2.3156
20 F A 2.9062
21 S A 0.9126
22 F A 0.6182
23 R A -0.8071
24 E A -2.5307
25 Q A -2.5921
26 P A -2.3489
27 Q A -2.7918
28 Q A -2.7730
29 N A -2.6459
30 E A -2.3581
31 C A -1.9447
32 Q A -2.3718
33 I A 0.0000
34 Q A -2.8542
35 R A -3.4405
36 L A 0.0000
37 N A -1.8034
38 A A -1.3235
39 L A -1.4088
40 K A -2.7094
41 P A -2.3756
42 D A -2.9902
43 N A -2.6988
44 R A -2.8876
45 I A -2.0817
46 E A -3.0773
47 S A -2.3903
48 E A -2.1616
49 G A 0.0000
50 G A -1.1235
51 F A -1.1007
52 I A 0.0000
53 E A -1.9253
54 T A 0.0000
55 W A 0.0000
56 N A -1.7041
57 P A 0.0000
58 N A -1.5789
59 N A -1.5134
60 K A -2.0262
61 P A 0.0000
62 F A 0.0000
63 Q A -1.5454
64 C A 0.0000
65 A A 0.0000
66 G A 0.0000
67 V A 0.0000
68 A A 0.0000
69 L A 0.0000
70 S A 0.0000
71 R A -0.5074
72 C A 0.0000
73 T A -0.5787
74 L A 0.0000
75 N A -2.4463
76 R A -3.6288
77 N A -2.6175
78 A A 0.0000
79 L A -0.2950
80 R A 0.0000
81 R A 0.0000
82 P A 0.3864
83 S A 0.0000
84 Y A 0.5379
85 T A 0.0000
86 N A 0.0000
87 A A 0.0000
88 P A 0.0000
89 Q A 0.0000
90 E A 0.0000
91 I A 0.0000
92 Y A 0.0000
93 I A 0.0000
94 Q A -1.2001
95 Q A -1.4173
96 G A -1.9167
97 S A 0.0000
98 G A 0.0000
99 I A 0.0000
100 F A 0.0000
101 G A 0.0000
102 M A 0.0000
103 I A 0.6682
104 F A 0.0000
105 P A -0.2252
106 G A -0.3647
107 C A -0.2595
108 P A -0.6105
109 S A -1.4053
110 T A -1.1694
111 F A -1.3761
112 E A -2.8511
113 E A -2.5763
114 P A -2.0183
115 Q A -3.4365
116 Q A -3.2123
117 K A -3.2171
118 G A -2.4249
119 Q A -2.9605
120 S A -2.2767
121 S A -2.2253
122 R A -3.2569
123 P A -3.4389
124 Q A -3.3382
125 D A -3.3175
126 R A -3.4978
127 H A -1.6431
128 Q A -0.8611
129 K A -0.8986
130 I A 0.0000
131 Y A -0.2715
132 H A -0.4234
133 F A 0.0000
134 R A -2.5658
135 E A -2.9556
136 G A 0.0000
137 D A 0.0000
138 L A 0.0000
139 I A 0.0000
140 A A 0.0000
141 V A 0.0000
142 P A 0.0000
143 T A -0.0271
144 G A 0.0235
145 F A 0.3331
146 A A 0.5450
147 Y A 0.0000
148 W A 0.3306
149 M A 0.0000
150 Y A 0.0000
151 N A 0.0000
152 N A -2.7424
153 E A -3.2645
154 D A -3.3872
155 T A -2.0548
156 P A -1.8128
157 V A 0.0000
158 V A -0.4086
159 A A 0.0000
160 V A 0.0000
161 S A 0.0000
162 L A 0.0000
163 I A 0.0000
164 D A 0.0000
165 T A 0.0000
166 N A 0.0000
167 S A 0.0000
168 F A 0.1487
169 Q A 0.0493
170 N A 0.0000
171 Q A -0.7625
172 L A 0.1592
173 D A -1.1578
174 Q A -1.4795
175 M A -0.5854
176 P A 0.0000
177 R A -0.2135
178 R A 0.0000
179 F A 0.7231
180 Y A 0.0000
181 L A 0.6770
182 A A 0.0943
183 G A 0.0000
184 N A -2.8057
185 Q A 0.0000
186 E A -2.6998
187 Q A -1.2568
188 E A 0.0000
189 F A 0.0000
190 L A -0.7430
191 Q A -1.1960
192 Y A 0.0000
193 Q A -1.3684
194 P A -1.8831
195 Q A -2.9375
196 K A -3.4549
197 Q A -3.2226
198 Q A -3.0176
199 G A -2.0103
200 G A -1.5506
201 T A -1.1802
202 Q A -2.3339
203 S A -2.4432
204 Q A -3.4457
205 K A -4.1645
206 G A -3.9384
207 K A -5.2049
208 R A -5.7155
209 Q A -5.0813
210 Q A -5.2024
211 E A -5.9264
212 E A -5.7913
213 E A -5.2402
214 N A -4.8076
215 E A -4.5801
216 G A -2.5975
217 G A -1.4569
218 S A 0.0000
219 I A 0.8291
220 L A 0.4492
221 S A -0.4212
222 G A 0.0656
223 F A 0.8168
224 A A 0.1743
225 P A -1.2714
226 E A -1.8577
227 F A 0.8385
228 L A 0.0000
229 E A -1.1032
230 H A -0.5007
231 A A 0.7790
232 F A 1.8619
233 V A 1.7895
234 V A -0.0762
235 D A -2.5377
236 R A -3.6090
237 Q A -2.7135
238 I A -1.1701
239 V A 0.0000
240 R A -3.1914
241 K A -2.8586
242 L A -0.9956
243 Q A 0.0000
244 G A 0.0000
245 E A -3.5070
246 N A -3.5115
247 E A -3.7323
248 E A -4.2783
249 E A -4.8481
250 E A -4.3565
251 K A -3.2789
252 G A 0.0000
253 A A 0.0000
254 I A 0.0000
255 V A -0.6698
256 T A -1.1041
257 V A -1.1364
258 K A -1.8173
259 G A -1.2898
260 G A -1.2917
261 L A -0.1204
262 S A 0.3268
263 V A 0.2636
264 I A -0.3537
265 S A -0.1498
266 P A -0.5023
267 P A -1.2157
268 T A -1.9757
269 E A -4.0040
270 E A -4.0540
271 Q A -3.7674
272 Q A -4.0917
273 Q A -3.9776
274 R A -4.4975
275 P A -3.6824
276 E A -4.3144
277 E A -4.5835
278 E A -5.1816
279 E A -4.6985
280 K A -3.9240
281 P A -2.6976
282 D A -3.2215
283 C A -2.5164
284 D A -3.9439
285 E A -4.2113
286 K A -4.3662
287 D A -4.6019
288 K A -4.0269
289 H A -2.7005
290 C A -2.1215
291 Q A -2.2901
292 S A -1.9106
293 Q A -2.4130
294 S A -2.2809
295 R A -2.9665
296 N A -2.8166
297 G A -1.3323
298 I A 0.3897
299 D A -1.2852
300 E A -2.2364
301 T A -0.6073
302 I A 0.5394
303 C A -0.1985
304 T A -0.6215
305 M A -0.5257
306 R A -0.8311
307 L A 0.0000
308 R A -0.8719
309 H A -1.0610
310 N A -1.4123
311 I A 0.0000
312 G A 0.0000
313 Q A -1.6284
314 T A -1.0819
315 S A -0.5764
316 S A -0.5935
317 P A -0.6364
318 D A -1.2740
319 I A 0.4096
320 F A 1.5068
321 N A 0.0000
322 P A -0.1522
323 Q A -0.8143
324 A A 0.0000
325 G A 0.0000
326 S A 0.1365
327 I A 0.0000
328 T A 0.0000
329 T A -0.7661
330 A A 0.0000
331 T A -0.5835
332 S A 0.0000
333 L A 0.6576
334 D A -0.3543
335 F A 0.0000
336 P A -0.2114
337 A A 0.0000
338 L A 0.0000
339 S A -0.1617
340 W A 0.2491
341 L A 0.0000
342 K A -0.5629
343 L A 0.0000
344 S A 0.0000
345 A A 0.0000
346 Q A 0.0000
347 F A 0.0000
348 G A 0.0000
349 S A -0.4489
350 L A 0.0000
351 R A -2.4894
352 K A -3.0637
353 N A -2.3478
354 A A 0.0000
355 M A -0.5520
356 F A 0.0000
357 V A 0.0000
358 P A 0.1389
359 H A 0.0000
360 Y A 0.0602
361 N A 0.0000
362 L A 0.0903
363 N A -0.8829
364 A A 0.0000
365 N A -0.6383
366 S A 0.0000
367 I A 0.0000
368 I A 0.1704
369 Y A 0.0000
370 A A 0.0000
371 L A 0.0000
372 N A -2.1046
373 G A -2.3112
374 R A -3.2654
375 A A 0.0000
376 L A -1.3699
377 V A 0.0000
378 Q A -1.9348
379 V A 0.0000
380 V A -1.5959
381 N A -1.5486
382 C A -0.6399
383 N A -1.7073
384 G A -1.5350
385 E A -2.4724
386 R A -3.3440
387 V A 0.0000
388 F A 0.0000
389 D A -3.0339
390 G A -1.9585
391 E A -2.6844
392 L A 0.0000
393 Q A -3.2276
394 E A -3.1902
395 G A -1.9445
396 Q A -2.0628
397 V A 0.0000
398 L A 0.0000
399 I A 0.0000
400 V A 0.0000
401 P A 0.0000
402 Q A -1.2917
403 N A -1.1416
404 F A -0.6201
405 A A -0.2791
406 V A 0.0000
407 A A -0.3727
408 A A -0.8451
409 R A -1.7527
410 S A 0.0000
411 Q A -2.1192
412 S A -2.4292
413 D A -3.0447
414 N A -2.2733
415 F A 0.0000
416 E A 0.0000
417 Y A 0.0000
418 V A 0.0000
419 S A 0.0000
420 F A 0.0000
421 K A 0.0000
422 T A 0.0000
423 N A -1.2129
424 D A -1.2033
425 R A -1.9742
426 P A -1.0707
427 S A -0.2970
428 I A 0.4613
429 G A 0.4456
430 N A 0.0000
431 L A 0.7050
432 A A 0.0616
433 G A 0.0000
434 A A -0.8554
435 N A -0.9285
436 S A 0.0000
437 L A 1.1818
438 L A 0.8092
439 N A -0.3886
440 A A 0.2130
441 L A 0.3594
442 P A -0.4542
443 E A -1.9247
444 E A -2.6024
445 V A -0.4816
446 I A 0.0000
447 Q A -2.6135
448 Q A -2.0603
449 T A -0.5203
450 F A -0.1522
451 N A -1.8258
452 L A -2.1602
453 R A -3.9654
454 R A -4.5314
455 Q A -3.4698
456 Q A -3.0246
457 A A 0.0000
458 R A -3.6318
459 Q A -3.1032
460 V A -0.9741
461 K A -1.7361
462 N A -2.5822
463 N A -2.4360
464 N A -1.3466
465 P A -1.0900
466 F A -0.2094
467 S A 0.1766
468 F A 0.6610
469 L A 0.0000
470 V A 0.0000
471 P A 0.0000
472 P A -2.3610
473 K A -3.3271
474 E A -3.4515
475 S A 0.0000
476 Q A -1.8767
477 R A -2.6193
478 R A -1.9185
479 V A 0.9393
480 V A 1.4892
481 A A 0.3935
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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 -0.6878 8.5126 View CSV PDB
4.5 -0.7673 8.5126 View CSV PDB
5.0 -0.868 8.5126 View CSV PDB
5.5 -0.9726 8.5126 View CSV PDB
6.0 -1.0628 8.5126 View CSV PDB
6.5 -1.1245 8.5126 View CSV PDB
7.0 -1.1537 8.5126 View CSV PDB
7.5 -1.1583 8.5126 View CSV PDB
8.0 -1.1482 8.5126 View CSV PDB
8.5 -1.1281 8.5126 View CSV PDB
9.0 -1.0989 8.5126 View CSV PDB