Project name: AB21

Status: done

Started: 2025-04-25 12:08:47
Chain sequence(s) A: MSGGGPSGGGPGGSGRARTSSFAEPGGGGGGGGGGPGGSASGPGGTGGGKASVGAMGGGVGASSSGGGPGGSGGGGSGGPGAGTSFPPPGVKLGRDSGKVTTVVATLGQGPERSQEVAYTDIKVIGNGSFGVVYQARLAETRELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDELYLNLVLEYVPETVYRVARHFTKAKLTIPILYVKVYMYQLFRSLAYIHSQGVCHRDIKPQNLLVDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHPWTKVFKSRTPPEAIALCSSLLEYTPSSRLSPLEACAHSFFDELRCLGTQLPNNRPLPPLFNFSAGELSIQPSLNAILIPPHLRSPAGTTTLTPSSQALTETPTSSDWQSTDATPTLTNSS
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b99ac3a18cf623f/tmp/folded.pdb                (00:05:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:22)
Show buried residues

Minimal score value
-4.2213
Maximal score value
1.824
Average score
-0.6503
Total score value
-314.0947

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 0.7822
2 S A -0.0199
3 G A -0.7014
4 G A -0.9465
5 G A -1.0127
6 P A -0.8533
7 S A -0.8260
8 G A -1.0525
9 G A -1.1238
10 G A -1.1259
11 P A -1.0282
12 G A -1.1076
13 G A -1.3125
14 S A -1.3557
15 G A -1.8942
16 R A -2.6800
17 A A -1.9618
18 R A -2.5323
19 T A -0.9454
20 S A -0.1319
21 S A 0.0994
22 F A 1.3284
23 A A -0.0966
24 E A -1.5858
25 P A -1.2956
26 G A -1.4594
27 G A -1.3714
28 G A -1.1856
29 G A -1.1951
30 G A -1.1783
31 G A -1.1281
32 G A -1.1254
33 G A -1.1273
34 G A -1.0778
35 G A -1.0924
36 P A -0.9622
37 G A -1.0128
38 G A -0.9378
39 S A -0.5646
40 A A -0.3853
41 S A -0.5098
42 G A -0.8576
43 P A -0.8959
44 G A -0.9792
45 G A -0.9675
46 T A -0.7397
47 G A -0.9614
48 G A -1.3212
49 G A -1.6716
50 K A -2.0547
51 A A -0.6536
52 S A 0.2934
53 V A 1.4613
54 G A 0.5622
55 A A 0.6166
56 M A 0.6065
57 G A -0.2228
58 G A -0.3398
59 G A -0.0736
60 V A 1.2268
61 G A 0.2830
62 A A 0.1061
63 S A -0.4497
64 S A -0.5244
65 S A -0.7077
66 G A -0.9757
67 G A -1.1094
68 G A -1.1106
69 P A -0.9830
70 G A -1.1036
71 G A -1.0078
72 S A -0.9525
73 G A -1.0725
74 G A -1.0741
75 G A -1.1496
76 G A -1.0714
77 S A -0.8869
78 G A -1.0739
79 G A -1.0116
80 P A -0.8495
81 G A -0.8659
82 A A -0.5706
83 G A -0.7666
84 T A -0.3793
85 S A -0.1404
86 F A 0.5894
87 P A 0.0505
88 P A -0.0695
89 P A -0.2156
90 G A -0.1030
91 V A 1.0204
92 K A -0.5965
93 L A 0.1804
94 G A -1.3385
95 R A -2.8389
96 D A -3.3760
97 S A -2.2896
98 G A -1.8924
99 K A -1.5851
100 V A 0.6063
101 T A 0.3527
102 T A 0.2717
103 V A 0.7324
104 V A 1.0794
105 A A 0.0000
106 T A 0.0000
107 L A -1.2607
108 G A 0.0000
109 Q A -2.0458
110 G A -1.6962
111 P A -1.9322
112 E A -2.9820
113 R A -3.0355
114 S A -1.6246
115 Q A -1.2408
116 E A -1.3255
117 V A 0.0000
118 A A -0.1733
119 Y A -0.6007
120 T A -1.0033
121 D A -2.1527
122 I A -0.0563
123 K A -0.1631
124 V A 1.8240
125 I A 1.6084
126 G A 0.2667
127 N A -0.5587
128 G A -0.4989
129 S A -0.0025
130 F A 1.7019
131 G A 0.7295
132 V A 0.7867
133 V A 0.9300
134 Y A 0.9861
135 Q A 0.0000
136 A A 0.0000
137 R A -1.8041
138 L A 0.0000
139 A A -1.6276
140 E A -2.6351
141 T A -2.2519
142 R A -3.0442
143 E A -2.3494
144 L A -1.0316
145 V A 0.0000
146 A A 0.3922
147 I A 0.0000
148 K A 0.0000
149 K A 0.5101
150 V A 0.0000
151 L A 1.4576
152 Q A 0.0000
153 D A -1.6578
154 K A -2.6960
155 R A -2.2865
156 F A -0.7028
157 K A -2.0719
158 N A -1.6206
159 R A -2.0342
160 E A 0.0000
161 L A 0.0000
162 Q A -1.8371
163 I A 0.0000
164 M A 0.0000
165 R A -2.0363
166 K A -2.6265
167 L A 0.0000
168 D A -2.5932
169 H A -1.2923
170 C A -0.6076
171 N A 0.0000
172 I A 0.0000
173 V A 0.0000
174 R A -2.1978
175 L A 0.0000
176 R A -1.1672
177 Y A -0.4798
178 F A 0.0000
179 F A 0.0000
180 Y A 1.3798
181 S A 0.6502
182 S A -1.3372
183 G A -2.2368
184 E A -3.5302
185 K A -4.2213
186 K A -4.0375
187 D A -3.9801
188 E A -2.9433
189 L A -1.1194
190 Y A 0.4016
191 L A 0.0000
192 N A 0.0000
193 L A 0.0000
194 V A 0.0000
195 L A 0.0000
196 E A -0.8543
197 Y A -0.1659
198 V A 0.1072
199 P A -0.1959
200 E A -0.6663
201 T A -0.9063
202 V A 0.0000
203 Y A -1.2679
204 R A -2.5121
205 V A -1.3938
206 A A -1.7301
207 R A -3.3443
208 H A -2.5207
209 F A -1.4468
210 T A -2.2551
211 K A -2.7151
212 A A -1.5107
213 K A -1.8168
214 L A 0.0845
215 T A 0.1565
216 I A 0.0000
217 P A 0.5308
218 I A 0.7493
219 L A 0.2329
220 Y A 0.4064
221 V A 0.0000
222 K A 0.0000
223 V A 0.0000
224 Y A 0.0000
225 M A 0.0000
226 Y A 0.0000
227 Q A 0.0000
228 L A 0.0000
229 F A 0.0000
230 R A 0.0000
231 S A 0.0000
232 L A 0.0000
233 A A 0.0000
234 Y A -0.3315
235 I A 0.0000
236 H A -0.5312
237 S A -0.4707
238 Q A -1.2859
239 G A -0.7398
240 V A 0.0000
241 C A 0.0000
242 H A 0.0000
243 R A 0.0000
244 D A -0.5942
245 I A 0.0000
246 K A -0.5018
247 P A 0.0000
248 Q A -0.8924
249 N A 0.0000
250 L A 0.0000
251 L A -0.2301
252 V A 0.0000
253 D A -0.9141
254 P A -0.8065
255 D A -1.8564
256 T A -1.1980
257 A A 0.0000
258 V A -0.1047
259 L A 0.0000
260 K A -0.2936
261 L A 0.0000
262 C A -0.5488
263 D A -0.7462
264 F A 0.0000
265 G A -0.3824
266 S A -0.5650
267 A A 0.0000
268 K A -1.3766
269 Q A -1.4163
270 L A -0.9353
271 V A -0.3717
272 R A -2.1976
273 G A -2.2430
274 E A -2.5708
275 P A -1.8400
276 N A -0.8080
277 V A 0.3620
278 S A 0.4597
279 Y A 1.3411
280 I A 0.7351
281 C A 0.0000
282 S A -0.3901
283 R A -1.1027
284 Y A -0.5400
285 Y A 0.0000
286 R A -0.3570
287 A A 0.0000
288 P A 0.0000
289 E A 0.0000
290 L A 0.0000
291 I A 0.5843
292 F A 0.0000
293 G A -0.2263
294 A A 0.0000
295 T A -1.3672
296 D A -2.5577
297 Y A 0.0000
298 T A -0.6089
299 S A -0.3502
300 S A -0.1360
301 I A 0.0000
302 D A 0.0000
303 V A 0.0000
304 W A 0.0000
305 S A 0.0000
306 A A 0.0000
307 G A 0.0000
308 C A 0.0000
309 V A 0.0000
310 L A 0.0000
311 A A 0.0000
312 E A 0.0000
313 L A 0.0000
314 L A 0.0000
315 L A -0.5236
316 G A -1.3110
317 Q A -1.5747
318 P A -0.5670
319 I A 0.0000
320 F A 0.0000
321 P A -0.9059
322 G A 0.0000
323 D A -2.0229
324 S A -0.8243
325 G A 0.1138
326 V A 1.1034
327 D A -0.5194
328 Q A 0.0000
329 L A 0.0000
330 V A 0.1941
331 E A -0.7749
332 I A 0.0000
333 I A 0.0000
334 K A -1.5476
335 V A -0.8912
336 L A -0.5021
337 G A 0.0000
338 T A -0.8978
339 P A 0.0000
340 T A -1.9680
341 R A -3.4554
342 E A -3.9503
343 Q A -2.9787
344 I A 0.0000
345 R A -4.0915
346 E A -3.6925
347 M A 0.0000
348 N A 0.0000
349 P A -2.6286
350 N A -2.0251
351 Y A -1.4193
352 T A -1.5453
353 E A -1.8526
354 F A -1.3720
355 K A -2.0010
356 F A -0.9440
357 P A -1.1201
358 Q A -1.5904
359 I A -1.1449
360 K A -2.0309
361 A A -1.1937
362 H A -1.3415
363 P A -0.9118
364 W A -0.4141
365 T A -1.2578
366 K A -1.9324
367 V A -0.7998
368 F A 0.0000
369 K A -2.0857
370 S A -1.9721
371 R A -2.3685
372 T A -1.3662
373 P A -1.0073
374 P A -0.9651
375 E A -1.2282
376 A A 0.0000
377 I A -0.1662
378 A A -0.3625
379 L A 0.0000
380 C A 0.0000
381 S A -0.1257
382 S A -0.1216
383 L A 0.0000
384 L A 0.0000
385 E A -0.4857
386 Y A 0.0000
387 T A -1.3740
388 P A -0.6940
389 S A -0.6464
390 S A -0.3714
391 R A 0.0000
392 L A -0.1092
393 S A -0.2651
394 P A 0.0000
395 L A 0.0000
396 E A -0.5076
397 A A 0.0000
398 C A 0.0000
399 A A -0.1608
400 H A -0.5893
401 S A -0.9256
402 F A 0.0000
403 F A 0.0000
404 D A -1.3950
405 E A -1.2266
406 L A 0.0000
407 R A 0.0000
408 C A 0.5820
409 L A 1.4285
410 G A 0.0776
411 T A -0.5724
412 Q A -1.8181
413 L A 0.0000
414 P A -1.2107
415 N A -1.9330
416 N A -2.4848
417 R A -2.6035
418 P A -1.5690
419 L A -0.7050
420 P A 0.0000
421 P A -0.3841
422 L A 0.0000
423 F A -0.0565
424 N A -0.9183
425 F A -0.4007
426 S A -0.4139
427 A A -0.1805
428 G A -0.2786
429 E A 0.0000
430 L A 0.1530
431 S A -0.0549
432 I A 0.4393
433 Q A -0.2715
434 P A -0.3086
435 S A -0.1530
436 L A 0.1851
437 N A 0.2525
438 A A 0.3154
439 I A 0.8422
440 L A 0.0000
441 I A 0.5200
442 P A 0.0000
443 P A 0.0217
444 H A 0.1104
445 L A 0.4498
446 R A -0.8560
447 S A -0.7473
448 P A -0.7046
449 A A -0.5733
450 G A -0.6108
451 T A -0.1714
452 T A 0.1595
453 T A 0.5072
454 L A 1.3513
455 T A 0.4414
456 P A -0.1861
457 S A -0.5552
458 S A -0.8032
459 Q A -0.9656
460 A A -0.0756
461 L A 0.7561
462 T A -0.3638
463 E A -1.5694
464 T A -0.9525
465 P A -0.7979
466 T A -0.5510
467 S A -0.8335
468 S A -1.0127
469 D A -1.6047
470 W A -0.4203
471 Q A -1.1386
472 S A -1.0614
473 T A -1.3969
474 D A -1.8655
475 A A -0.9182
476 T A -0.5754
477 P A 0.0110
478 T A 0.4127
479 L A 1.1263
480 T A -0.0572
481 N A -1.1084
482 S A -0.9623
483 S A -0.5887
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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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.4063 4.2947 View CSV PDB
4.5 -0.4507 4.2947 View CSV PDB
5.0 -0.5041 4.2947 View CSV PDB
5.5 -0.5562 4.2947 View CSV PDB
6.0 -0.5963 4.2947 View CSV PDB
6.5 -0.6165 4.2947 View CSV PDB
7.0 -0.6168 4.2947 View CSV PDB
7.5 -0.6036 4.2947 View CSV PDB
8.0 -0.583 4.2947 View CSV PDB
8.5 -0.5567 4.2947 View CSV PDB
9.0 -0.5239 4.2947 View CSV PDB