Project name: e7e676185dcd3bb

Status: done

Started: 2025-06-28 13:04:47
Chain sequence(s) A: MGKPFTLSLSSLCLLLLSSACFAISSSKLNECQLNNLNALEPDHRVESEGGLIQTWNSQHPELKCAGVTVSKLTLNRNGLHLPSYSPYPRMIIIAQGKGALGVAIPGCPETFEEPQEQSNRRGSRSQKQQLQDSHQKIRHFNEGDVLVIPPGVPYWTYNTGDEPVVAISLLDTSNFNNQLDQTPRVFYLAGNPDIEYPETMQQQQQQKSHGGRKQGQHQQEEEEEGGSVLSGFSKHFLAQSFNTNEDIAEKLQSPDDERKQIVTVEGGLSVISPKWQEQQDEDEDEDEDDEDEQIPSHPPRRPSHGKREQDEDEDEDEDKPRPSRPSQGKREQDQDQDEDEDEDEDQPRKSREWRSKKTQPRRPRQEEPRERGCETRNGVEENICTLKLHENIARPSRADFYNPKAGRISTLNSLTLPALRQFQLSAQYVVLYKNGIYSPHWNLNANSVIYVTRGQGKVRVVNCQGNAVFDGELRRGQLLVVPQNFVVAEQAGEQGFEYIVFKTHHNAVTSYLKDVFRAIPSEVLAHSYNLRQSQVSELKYEGNWGPLVNPESQQGSPRVKVA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage A:

MGKPFTLSLSSLCLLLLSSACFAISSSKL

NECQLNNLNALEPDHRVESEGGLIQTWNSQHPELKCAGVTVSKLTLNRNGLHLPSYSPYPRMIIIAQGKGALGVAIPGCPETFEEPQEQSNRRGSRSQKQQLQDSHQKIRHFNEGDVLVIPPGVPYWTYNTGDEPVVAISLLDTSNFNNQLDQTPRVFYLAGNPDIEYPETMQQQQQQKSHG

GRKQGQHQQEEE

EEGGSVLSGFSKHFLAQSFNTNEDIAEKLQSPDDERKQIVTVEGGLSVISPKWQEQQDEDEDEDEDDEDEQI

PSHPPRRPSHGKREQDEDEDEDEDKPRPSRPSQGKREQDQDQDEDEDEDEDQPRKSREWRSKKTQPRRPRQEEPRERGCETR

NGVEENICTLKLHENIARPSRADFYNPKAGRISTLNSLTLPALRQFQLSAQYVVLYKNGIYSPHWNLNANSVIYVTRGQGKVRVVNCQGNAVFDGELRRGQLLVVPQNFVVAEQAGEQGFEYIVFKTHHNAVTSYLKDVFRAIPSEVLAHSYNLRQSQVSELKYEGNWGPLVNPESQQGSPRVKVA
(Red indicates removed residues)
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:      Running AlphaCutter                                                         (00:00:01)
[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                                          (00:09:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e7e676185dcd3bb/tmp/folded.pdb                (00:09:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:57)
Show buried residues

Minimal score value
-7.3566
Maximal score value
1.3455
Average score
-1.22
Total score value
-536.7918

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
30 N A -2.4633
31 E A -3.0359
32 C A -2.1561
33 Q A -2.4834
34 L A 0.0000
35 N A -2.4391
36 N A -2.6082
37 L A 0.0000
38 N A -1.9202
39 A A -1.3390
40 L A 0.0000
41 E A -2.3473
42 P A -1.9365
43 D A -2.0298
44 H A -1.9248
45 R A -2.6491
46 V A 0.0000
47 E A -2.7293
48 S A -2.5243
49 E A -2.4157
50 G A 0.0000
51 G A -1.5354
52 L A -1.2126
53 I A 0.0000
54 Q A 0.0000
55 T A 0.0000
56 W A 0.0000
57 N A -1.3965
58 S A -1.4134
59 Q A -1.8350
60 H A -1.5136
61 P A -1.9060
62 E A 0.0000
63 L A 0.0000
64 K A -2.5983
65 C A 0.0000
66 A A 0.0000
67 G A -1.1495
68 V A 0.0000
69 T A 0.0000
70 V A 0.0000
71 S A 0.0000
72 K A -0.3428
73 L A 0.1537
74 T A -0.5742
75 L A 0.0000
76 N A -2.7363
77 R A -3.3463
78 N A -2.1101
79 G A 0.0000
80 L A -0.2859
81 H A 0.0000
82 L A 0.0000
83 P A 0.3186
84 S A 0.0000
85 Y A 0.5007
86 S A 0.0000
87 P A -0.3190
88 Y A 0.0000
89 P A 0.0000
90 R A 0.0000
91 M A 0.0000
92 I A 0.0000
93 I A 0.0000
94 I A 0.0000
95 A A -1.2509
96 Q A -1.5854
97 G A 0.0000
98 K A -2.7481
99 G A 0.0000
100 A A 0.0000
101 L A 0.0000
102 G A 0.0000
103 V A 0.0000
104 A A -0.3125
105 I A 0.0241
106 P A -0.3531
107 G A -0.6988
108 C A 0.0000
109 P A -1.3495
110 E A -2.9610
111 T A -2.2293
112 F A -2.0288
113 E A -3.4206
114 E A -3.3069
115 P A -3.1349
116 Q A -3.5581
117 E A -3.5426
118 Q A -3.3864
119 S A -2.7380
120 N A -3.4457
121 R A -3.7453
122 R A -3.6244
123 G A -2.6908
124 S A -2.3352
125 R A -2.9024
126 S A -2.3773
127 Q A -3.2234
128 K A -3.3904
129 Q A -3.5817
130 Q A -3.4558
131 L A -3.0683
132 Q A -3.4110
133 D A -3.3090
134 S A -2.7215
135 H A -2.0812
136 Q A -1.8584
137 K A -1.8224
138 I A 0.0000
139 R A 0.0000
140 H A -1.0913
141 F A 0.0000
142 N A -2.7795
143 E A -2.8940
144 G A 0.0000
145 D A -1.7269
146 V A 0.0000
147 L A 0.0000
148 V A 0.0000
149 I A 0.0000
150 P A -0.1843
151 P A -0.3072
152 G A -0.1219
153 V A 0.1034
154 P A 0.2705
155 Y A 0.0000
156 W A 0.2681
157 T A 0.0000
158 Y A 0.0000
159 N A 0.0000
160 T A -1.5641
161 G A -2.3800
162 D A -3.2552
163 E A -2.6973
164 P A -2.1671
165 V A 0.0000
166 V A -0.5498
167 A A 0.0000
168 I A 0.0000
169 S A 0.0000
170 L A 0.0000
171 L A 0.0000
172 D A 0.0000
173 T A 0.0000
174 S A -0.5525
175 N A 0.0000
176 F A 1.3455
177 N A 0.2529
178 N A -0.2802
179 Q A -0.6329
180 L A 0.0769
181 D A -1.3049
182 Q A -2.0401
183 T A -1.2123
184 P A 0.0000
185 R A -0.1428
186 V A 0.5836
187 F A 0.8174
188 Y A 0.0000
189 L A 0.6663
190 A A -0.0390
191 G A 0.0000
192 N A -2.2993
193 P A 0.0000
194 D A -2.0576
195 I A -0.5977
196 E A 0.0000
197 Y A 0.0000
198 P A -0.3523
199 E A 0.0000
200 T A -0.8435
201 M A -1.4680
202 Q A -2.5654
203 Q A -2.6914
204 Q A -3.0752
205 Q A -3.8109
206 Q A -3.9047
207 Q A -3.9948
208 K A -4.0353
209 S A -2.9169
210 H A -2.5940
211 G A -2.1440
224 E A -2.6615
225 E A -2.8727
226 G A -1.7120
227 G A -1.2125
228 S A 0.0000
229 V A 0.7880
230 L A 0.3567
231 S A -0.3475
232 G A 0.0326
233 F A 1.0244
234 S A 0.0312
235 K A -1.4637
236 H A -1.2861
237 F A 0.9476
238 L A 0.0000
239 A A 0.0000
240 Q A -1.3147
241 S A -0.1575
242 F A 0.5429
243 N A -1.2141
244 T A -1.3359
245 N A -2.2945
246 E A -2.7998
247 D A -2.8240
248 I A -1.0196
249 A A 0.0000
250 E A -2.7402
251 K A -2.4753
252 L A -0.6573
253 Q A -0.9695
254 S A -1.8818
255 P A -2.1208
256 D A -3.0692
257 D A -2.8396
258 E A -3.3809
259 R A -3.0884
260 K A -2.4526
261 Q A 0.0000
262 I A 0.0000
263 V A 0.0000
264 T A -1.4582
265 V A -1.1449
266 E A -1.9553
267 G A -1.3342
268 G A -0.9994
269 L A -0.0702
270 S A 0.1747
271 V A 0.0304
272 I A -0.9376
273 S A 0.0000
274 P A -1.8199
275 K A -2.9456
276 W A -2.5459
277 Q A -3.9399
278 E A -5.0512
279 Q A -4.9527
280 Q A -5.6633
281 D A -6.2601
282 E A -6.6086
283 D A -6.8474
284 E A -7.1761
285 D A -7.2128
286 E A -7.3566
287 D A -7.2461
288 E A -7.2380
289 D A -7.1231
290 D A -6.5739
291 E A -5.9216
292 D A -5.1418
293 E A -4.4638
294 Q A -2.9357
295 I A -0.2093
378 N A -1.9403
379 G A -1.0571
380 V A 0.0729
381 E A -1.7898
382 E A -2.3016
383 N A -1.1366
384 I A 1.2835
385 C A -0.2370
386 T A -0.6345
387 L A -0.0352
388 K A -0.9228
389 L A 0.0000
390 H A -0.8047
391 E A -0.8790
392 N A -1.5762
393 I A 0.0000
394 A A 0.0000
395 R A -2.6400
396 P A -1.5986
397 S A -1.5036
398 R A -2.0183
399 A A -1.1784
400 D A -1.3357
401 F A 0.5154
402 Y A 0.8008
403 N A 0.1413
404 P A -0.7480
405 K A -2.2498
406 A A 0.0000
407 G A 0.0000
408 R A 0.0000
409 I A 0.0000
410 S A 0.0000
411 T A -0.4244
412 L A 0.0000
413 N A -0.3529
414 S A 0.0000
415 L A 1.0314
416 T A 0.4589
417 L A 0.0000
418 P A -0.6349
419 A A 0.0000
420 L A 0.0000
421 R A -2.5276
422 Q A -1.9973
423 F A 0.0000
424 Q A -1.2438
425 L A 0.0000
426 S A 0.0000
427 A A 0.0000
428 Q A 0.0000
429 Y A 0.0000
430 V A 0.0000
431 V A 0.0000
432 L A 0.0000
433 Y A -1.7836
434 K A -3.5355
435 N A -3.4430
436 G A 0.0000
437 I A -0.8850
438 Y A 0.0000
439 S A 0.0000
440 P A 0.0569
441 H A 0.0000
442 W A 0.1782
443 N A 0.0000
444 L A 0.1174
445 N A -0.4440
446 A A 0.0000
447 N A -0.7654
448 S A 0.0000
449 V A 0.0000
450 I A 0.0000
451 Y A 0.0000
452 V A 0.0000
453 T A -1.9763
454 R A -3.1547
455 G A -2.9032
456 Q A -3.2272
457 G A 0.0000
458 K A -3.2941
459 V A 0.0000
460 R A -2.9396
461 V A 0.0000
462 V A -0.9938
463 N A -1.0695
464 C A -0.3903
465 Q A -1.5185
466 G A -1.1857
467 N A -2.0503
468 A A -1.7567
469 V A 0.0000
470 F A 0.0000
471 D A -3.2863
472 G A -2.2585
473 E A -2.3663
474 L A 0.0000
475 R A -3.5686
476 R A -3.5650
477 G A -2.3142
478 Q A -2.1249
479 L A 0.0000
480 L A 0.0000
481 V A 0.0000
482 V A 0.0000
483 P A 0.0000
484 Q A -1.3844
485 N A -1.2021
486 F A -0.2721
487 V A 0.1294
488 V A 0.0000
489 A A -1.0041
490 E A 0.0000
491 Q A -2.4010
492 A A 0.0000
493 G A -2.9922
494 E A -3.4356
495 Q A -3.0290
496 G A -2.5279
497 F A 0.0000
498 E A -1.4965
499 Y A 0.0000
500 I A 0.0000
501 V A 0.0000
502 F A 0.0000
503 K A 0.0000
504 T A -0.5900
505 H A -0.9501
506 H A -1.3607
507 N A -0.7041
508 A A 0.0743
509 V A 1.1120
510 T A 0.4457
511 S A 0.3807
512 Y A 0.2685
513 L A 0.4099
514 K A 0.1357
515 D A -0.1297
516 V A 0.3480
517 F A 0.6509
518 R A 0.3092
519 A A 0.1766
520 I A 0.4536
521 P A -0.1450
522 S A -1.1884
523 E A -2.0018
524 V A 0.0534
525 L A 0.0000
526 A A -1.7093
527 H A -1.5512
528 S A -0.3347
529 Y A 0.1060
530 N A -1.5394
531 L A -1.5359
532 R A -3.1350
533 Q A -3.0745
534 S A -1.9851
535 Q A -2.1825
536 V A 0.0000
537 S A -1.5649
538 E A -2.5169
539 L A -0.8682
540 K A 0.0000
541 Y A -0.1360
542 E A -2.0241
543 G A -1.3680
544 N A -0.2268
545 W A 0.6230
546 G A 0.5397
547 P A 0.0000
548 L A 0.0000
549 V A -0.5539
550 N A -1.8882
551 P A -2.0467
552 E A -3.1572
553 S A -2.6732
554 Q A -2.9238
555 Q A -2.6924
556 G A -2.1404
557 S A -1.4163
558 P A -1.2474
559 R A -1.4490
560 V A 0.4518
561 K A -0.4685
562 V A 1.2327
563 A A 0.6579
Download PDB file
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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 -0.787 3.5789 View CSV PDB
4.5 -0.8854 3.5789 View CSV PDB
5.0 -1.0116 3.5789 View CSV PDB
5.5 -1.1444 3.5789 View CSV PDB
6.0 -1.2628 3.5789 View CSV PDB
6.5 -1.3512 3.5789 View CSV PDB
7.0 -1.405 3.5789 View CSV PDB
7.5 -1.4326 3.5789 View CSV PDB
8.0 -1.4447 3.5789 View CSV PDB
8.5 -1.446 3.5789 View CSV PDB
9.0 -1.4357 3.5789 View CSV PDB