Project name: 938cc90535324b

Status: done

Started: 2026-10-21 12:40:13
Settings
Chain sequence(s) MRCSQGGVWLALAASLLHVSLQGEFQRKLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNVSEYPGVKTVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNSSGHCQYLPPGIFKSSCYIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPSGEWDLVGIPGKRSEKFYECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKWTRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFRGLDGMHCAPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQDESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:15:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/938cc90535324b/tmp/folded.pdb                 (00:15:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:50)
Show buried residues

Minimal score value
-4.1468
Maximal score value
4.1804
Average score
-0.2633
Total score value
-132.1639

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 M A 0.2944
2 R A -1.1777
3 C A -0.4993
4 S A -0.8123
5 Q A -1.1175
6 G A -0.2744
7 G A 0.4364
8 V A 1.5183
9 W A 2.2936
10 L A 2.4084
11 A A 2.0491
12 L A 2.8299
13 A A 2.3592
14 A A 2.0800
15 S A 1.8096
16 L A 2.4762
17 L A 2.4835
18 H A 1.2907
19 V A 2.1559
20 S A 0.7976
21 L A 0.9229
22 Q A -0.8353
23 G A -1.5225
24 E A -1.8114
25 F A -1.2252
26 Q A -2.3513
27 R A -3.4154
28 K A -2.9001
29 L A 0.0000
30 Y A -2.2352
31 K A -3.6361
32 E A -3.4997
33 L A -1.7356
34 V A -1.6384
35 K A -3.0933
36 N A -2.5138
37 Y A 0.0000
38 N A -1.1215
39 P A -0.3896
40 L A 0.6908
41 E A -0.5858
42 R A -0.8305
43 P A 0.0000
44 V A 0.0000
45 A A -1.2439
46 N A -2.5991
47 D A -2.9742
48 S A -1.8481
49 Q A -2.0065
50 P A -0.9069
51 L A 0.0000
52 T A -0.1828
53 V A 0.0000
54 Y A 0.5191
55 F A 0.0000
56 S A -0.8174
57 L A 0.0000
58 S A 0.0000
59 L A 0.0000
60 L A 0.7402
61 Q A 0.3372
62 I A 0.0000
63 M A -0.4538
64 D A -2.0015
65 V A -1.6355
66 D A -2.0689
67 E A -1.7530
68 K A -2.7815
69 N A -2.3264
70 Q A -1.3231
71 V A -1.2308
72 L A 0.0000
73 T A 0.0000
74 T A 0.0000
75 N A -0.1506
76 I A 0.0000
77 W A 0.5853
78 L A 0.0000
79 Q A -0.3715
80 M A 0.0000
81 S A -0.0553
82 W A 0.0000
83 T A -0.3757
84 D A 0.0000
85 H A -0.6882
86 Y A -0.0753
87 L A 0.0000
88 Q A -1.2438
89 W A 0.0000
90 N A -1.9992
91 V A -1.2872
92 S A -1.4568
93 E A -2.0437
94 Y A 0.0000
95 P A -1.1361
96 G A -1.1000
97 V A 0.0000
98 K A -2.0413
99 T A -1.3867
100 V A 0.0000
101 R A -2.0844
102 F A 0.0000
103 P A -1.5267
104 D A -1.5522
105 G A -1.0497
106 Q A -0.8399
107 I A 0.0000
108 W A 0.0000
109 K A -0.5899
110 P A 0.0000
111 D A -0.2045
112 I A 0.0000
113 L A 0.3913
114 L A 0.0000
115 Y A 0.3706
116 N A -0.5736
117 S A -0.9196
118 A A -1.2199
119 D A -2.1041
120 E A -2.9282
121 R A -2.8496
122 F A -1.0995
123 D A -1.2048
124 A A -0.7289
125 T A 0.0000
126 F A 1.1005
127 H A -0.6489
128 T A -0.7914
129 N A -1.7639
130 V A 0.0000
131 L A -0.8392
132 V A 0.0000
133 N A -1.2199
134 S A 0.0000
135 S A -1.0652
136 G A 0.0000
137 H A -0.7750
138 C A 0.0000
139 Q A -0.6107
140 Y A 0.0000
141 L A 0.1248
142 P A 0.0000
143 P A 0.5878
144 G A 0.0000
145 I A 0.4926
146 F A 0.0000
147 K A -1.2475
148 S A 0.0000
149 S A -0.6792
150 C A 0.0000
151 Y A 0.5560
152 I A 0.0000
153 D A -0.6722
154 V A 0.0000
155 R A -1.2819
156 W A -0.0916
157 F A 0.0000
158 P A 0.0000
159 F A 0.1164
160 D A 0.0000
161 V A 0.2881
162 Q A 0.0000
163 H A -1.1213
164 C A 0.0000
165 K A -1.8707
166 L A 0.0000
167 K A -0.9575
168 F A 0.0000
169 G A 0.0000
170 S A 0.0000
171 W A 1.1222
172 S A 0.3973
173 Y A 0.5196
174 G A 0.1801
175 G A 0.1531
176 W A 0.7918
177 S A -0.1701
178 L A 0.0000
179 D A -0.3040
180 L A 0.0000
181 Q A -0.2333
182 M A -0.9471
183 Q A -1.8291
184 E A -2.5364
185 A A -1.4276
186 D A -1.0391
187 I A 0.3945
188 S A 0.1683
189 G A 0.3286
190 Y A 0.9846
191 I A 1.7448
192 P A 0.2592
193 S A -0.6854
194 G A -1.1383
195 E A -1.7939
196 W A 0.0000
197 D A -0.4119
198 L A 1.1079
199 V A 1.7482
200 G A 0.7149
201 I A 0.0000
202 P A -1.0810
203 G A -2.0181
204 K A -2.4014
205 R A -1.8954
206 S A -1.8848
207 E A -2.0887
208 K A -1.2034
209 F A 0.4694
210 Y A -0.1103
211 E A -1.2339
212 C A -0.0272
213 C A -0.3547
214 K A -1.4046
215 E A -0.6688
216 P A -0.2985
217 Y A -0.2280
218 P A 0.0000
219 D A 0.0000
220 V A 0.0000
221 T A -1.2885
222 F A 0.0000
223 T A -1.3994
224 V A 0.0000
225 T A -0.0269
226 M A 0.0000
227 R A -0.1081
228 R A 0.0000
229 R A -1.3273
230 T A 0.0000
231 L A 1.1200
232 Y A 1.3467
233 Y A 0.9838
234 G A 1.2794
235 L A 1.9214
236 N A 0.2775
237 L A 0.0000
238 L A 1.7154
239 I A 2.4422
240 P A 1.6794
241 C A 0.0000
242 V A 2.6797
243 L A 2.8113
244 I A 1.9265
245 S A 1.7912
246 A A 1.5888
247 L A 1.8982
248 A A 0.0000
249 L A 1.3322
250 L A 1.9778
251 V A 0.0000
252 F A 0.0000
253 L A 2.0377
254 L A 0.6230
255 P A -0.5142
256 A A -1.2689
257 D A -2.4114
258 S A -1.8370
259 G A -1.8059
260 E A -2.1457
261 K A 0.0000
262 I A 0.7807
263 S A -0.1356
264 L A 0.4293
265 G A 0.0000
266 I A 1.5563
267 T A 1.1499
268 V A 0.0000
269 L A 1.8514
270 L A 2.2604
271 S A 1.6012
272 L A 0.0000
273 T A 2.1538
274 V A 3.2462
275 F A 2.4592
276 M A 2.0064
277 L A 2.6502
278 L A 2.2672
279 V A 0.0000
280 A A 0.5373
281 E A -0.7801
282 I A -0.0002
283 M A 0.0000
284 P A -1.3499
285 A A -0.7036
286 T A -0.4810
287 S A -0.6772
288 D A -1.7858
289 S A -0.6187
290 V A 0.7219
291 P A -0.1166
292 L A 0.0869
293 I A 0.0000
294 A A 0.1187
295 Q A -0.4825
296 Y A 0.0000
297 F A 0.0000
298 A A 0.3471
299 S A 0.6470
300 T A 0.0000
301 M A 1.4399
302 I A 2.4065
303 I A 0.0000
304 V A 0.0000
305 G A 1.9415
306 L A 2.4317
307 S A 0.0000
308 V A 2.4085
309 V A 3.2880
310 V A 2.3826
311 T A 0.0000
312 V A 2.8821
313 I A 2.4260
314 V A 0.0000
315 L A 0.1410
316 Q A -0.7315
317 Y A -0.4719
318 H A -1.2275
319 H A -2.2042
320 H A -2.2776
321 D A -3.2591
322 P A -2.9597
323 D A -3.0466
324 G A -2.5108
325 G A -2.2425
326 K A -2.7497
327 M A 0.0000
328 P A -1.1867
329 K A -1.5380
330 W A 0.3447
331 T A 0.0000
332 R A -0.9057
333 V A 0.2760
334 I A 0.9707
335 L A 0.0000
336 L A 0.0000
337 N A 0.7200
338 W A 1.8203
339 C A 0.0000
340 A A 0.0000
341 W A 1.4063
342 F A 2.2479
343 L A 0.0000
344 R A -1.1490
345 M A -1.2110
346 K A -2.7814
347 R A -2.4168
348 P A -2.1951
349 G A -2.6390
350 E A -3.6994
351 D A -3.7727
352 K A -2.9467
353 V A -1.0148
354 R A -2.1472
355 P A -0.8050
356 A A -0.4462
357 C A -0.6685
358 Q A -2.2152
359 H A -2.7267
360 K A -3.8155
361 Q A -3.6746
362 R A -3.7978
363 R A -2.7881
364 C A -0.6083
365 S A 0.3594
366 L A 1.3910
367 A A 1.0270
368 S A 0.6230
369 V A 0.9524
370 E A -0.4214
371 M A 0.3888
372 S A 0.2845
373 A A 1.0416
374 V A 1.7379
375 A A 0.7924
376 P A -0.0660
377 P A -0.5029
378 P A -0.4597
379 A A -0.4767
380 S A -0.9622
381 N A -1.8515
382 G A -1.4341
383 N A -0.4634
384 L A 2.0805
385 L A 3.0965
386 Y A 3.3810
387 I A 3.1741
388 G A 1.4974
389 F A 1.4551
390 R A -0.7204
391 G A -0.6205
392 L A 0.1793
393 D A -1.1855
394 G A -0.8895
395 M A 0.1224
396 H A -0.1799
397 C A 0.4046
398 A A 0.0426
399 P A -0.1639
400 T A -0.6736
401 P A -1.3050
402 D A -1.9514
403 S A -0.7609
404 G A 0.4144
405 V A 2.3100
406 V A 2.5453
407 C A 1.4687
408 G A -0.1308
409 R A -1.0715
410 M A 0.3275
411 A A 0.2666
412 C A 0.6442
413 S A -0.0020
414 P A -0.6775
415 T A -1.3026
416 H A -2.6805
417 D A -3.2368
418 E A -2.9225
419 H A -1.5849
420 L A 0.8267
421 L A 1.1856
422 H A -0.4716
423 G A -0.8661
424 G A -1.3522
425 Q A -2.0354
426 P A -1.7078
427 P A -1.8903
428 E A -2.8691
429 G A -2.3847
430 D A -2.9119
431 P A -2.1779
432 D A -2.4166
433 L A -0.8428
434 A A -1.2406
435 K A -2.4484
436 I A -0.4482
437 L A -0.1441
438 E A -2.0243
439 E A -1.1754
440 V A 0.2734
441 R A -1.4445
442 Y A -0.2755
443 I A 0.1845
444 A A -0.8169
445 N A -2.0773
446 R A -2.0776
447 F A -1.0024
448 R A -3.0808
449 C A -2.5379
450 Q A -3.3912
451 D A -4.1468
452 E A -3.7756
453 S A -3.1167
454 E A -3.4869
455 A A -2.3299
456 V A -2.2753
457 C A -1.8499
458 S A -1.3071
459 E A -1.1445
460 W A 0.0000
461 K A -1.1490
462 F A -0.3496
463 A A 0.0000
464 A A 0.0000
465 C A 0.4019
466 V A 0.0000
467 V A 0.5716
468 D A 0.0000
469 R A 0.1277
470 L A 0.7805
471 C A 0.6411
472 L A 1.1621
473 M A 1.1664
474 A A 1.2732
475 F A 0.0000
476 S A 2.4266
477 V A 3.8276
478 F A 3.7774
479 T A 3.0930
480 I A 4.1804
481 I A 4.1702
482 C A 2.6071
483 T A 2.5787
484 I A 2.5538
485 G A 1.6383
486 I A 1.5590
487 L A 2.0653
488 M A 1.7959
489 S A 0.8316
490 A A 0.0000
491 P A 0.1796
492 N A 0.1441
493 F A 1.1600
494 V A 1.1245
495 E A -1.3310
496 A A 0.0000
497 V A 0.3996
498 S A -0.3177
499 K A -1.4912
500 D A -0.4040
501 F A 1.4250
502 A A 0.3602
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.

pH
Average A3D Score
Max A3D Score
4.0 0.1519 6.2448 View CSV PDB
4.5 0.0864 6.2448 View CSV PDB
5.0 0.007 6.2448 View CSV PDB
5.5 -0.0707 6.2448 View CSV PDB
6.0 -0.1314 6.2448 View CSV PDB
6.5 -0.1658 6.2448 View CSV PDB
7.0 -0.176 6.2448 View CSV PDB
7.5 -0.1715 6.2448 View CSV PDB
8.0 -0.159 6.2448 View CSV PDB
8.5 -0.1395 6.2448 View CSV PDB
9.0 -0.1116 6.2448 View CSV PDB