Project name: 1d72e1d8b51c5c

Status: done

Started: 2026-10-21 09:19:19
Settings
Chain sequence(s) MNGEEEFFDAVTGFDSDNSSIGEFSEANKISGMIDLDTSKSTRSGKNGEKPQQENGIQKHRTALPAPMFTRSDFSVWSILKKCIGLELSKITMPIAFNEPLSFLQRITEYMEHVYLIHKASSQSQPLERMQSVAAFAVSAVASQWERTGKPFNPLLGETYELIREDLGFRFISEQVSHHPPISAFYSEGLNQDFRFHGSIYPKLKFWGKSVEAEPRGTITLELLKHNEAYTWTNPTCCVHNVILGQLWIEQYGIVEIVNHRTGDKCILHFKPCGLFGKELHRVEGYIQDKNRKKLFIMYGKWTECLWGIDPASYESFKKQEKRGDQARKAKMDDGPEKANSDVPGDVADDVPVAQETVQVIPGSKLLWRINSRPPNSAQMYNFTSFTVSLNELESGMEKTLPPTDCRLRPDIRGMENGNMDLASQEKERLEEKQREARKERAKEDAEWRTRWFSPGNNPYTGAPDWLYAGHYFERNFSDCPDIY 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 globular. Max 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                                          (00:24:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1d72e1d8b51c5c/tmp/folded.pdb                 (00:24:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:28:43)
Show buried residues

Minimal score value
-5.301
Maximal score value
1.817
Average score
-0.9449
Total score value
-457.3451

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 0.0615
2 N A -1.7778
3 G A -2.5092
4 E A -3.4523
5 E A -3.0677
6 E A -2.0693
7 F A 0.7592
8 F A 1.5358
9 D A -0.0749
10 A A 0.4603
11 V A 1.6335
12 T A 0.6846
13 G A 0.4404
14 F A 0.7371
15 D A -1.7547
16 S A -1.8234
17 D A -2.8089
18 N A -2.3213
19 S A -0.9759
20 S A -0.2529
21 I A 1.3041
22 G A -0.0049
23 E A -0.9298
24 F A 0.6625
25 S A -0.8479
26 E A -2.1274
27 A A -1.5182
28 N A -2.0323
29 K A -1.6460
30 I A 0.7395
31 S A 0.4130
32 G A 0.6158
33 M A 1.6807
34 I A 1.6707
35 D A -0.3624
36 L A 0.4068
37 D A -1.5795
38 T A -1.2849
39 S A -1.4331
40 K A -2.3620
41 S A -1.6846
42 T A -1.6491
43 R A -2.5671
44 S A -1.7423
45 G A -2.2060
46 K A -3.1827
47 N A -3.1584
48 G A -2.9461
49 E A -3.7054
50 K A -3.5114
51 P A -2.9880
52 Q A -3.5308
53 Q A -3.5324
54 E A -3.4049
55 N A -2.3769
56 G A -1.9150
57 I A -1.1292
58 Q A -2.7305
59 K A -2.7005
60 H A -1.4064
61 R A -1.0693
62 T A -0.8007
63 A A -0.6850
64 L A 0.0000
65 P A -0.8078
66 A A -0.8163
67 P A -0.7735
68 M A -0.1717
69 F A 0.3120
70 T A -0.2657
71 R A -0.4334
72 S A -0.8467
73 D A -1.4932
74 F A 0.0929
75 S A 0.2557
76 V A 0.5026
77 W A -0.2112
78 S A -0.5600
79 I A -0.3437
80 L A 0.0000
81 K A -1.7679
82 K A -1.7419
83 C A 0.0000
84 I A 0.9135
85 G A 0.2490
86 L A 0.3416
87 E A -0.9226
88 L A -0.2397
89 S A -0.9905
90 K A -0.9958
91 I A -0.1136
92 T A -0.2351
93 M A 0.0474
94 P A 0.3459
95 I A -0.0818
96 A A 0.0930
97 F A 0.0000
98 N A 0.0000
99 E A 0.0000
100 P A 0.0000
101 L A 0.0000
102 S A 0.0000
103 F A -0.1471
104 L A 0.0000
105 Q A 0.0000
106 R A 0.0000
107 I A 0.0000
108 T A 0.0000
109 E A 0.0000
110 Y A 0.1371
111 M A 0.0000
112 E A 0.0000
113 H A 0.0000
114 V A 0.0000
115 Y A 0.2109
116 L A 0.0000
117 I A 0.0000
118 H A -0.8897
119 K A -1.5097
120 A A 0.0000
121 S A 0.0000
122 S A -1.3464
123 Q A -1.1962
124 S A -0.8932
125 Q A -1.1990
126 P A -0.9380
127 L A -0.5333
128 E A -1.1483
129 R A 0.0000
130 M A 0.0000
131 Q A 0.0000
132 S A 0.0000
133 V A 0.0000
134 A A 0.0000
135 A A 0.0000
136 F A 0.0000
137 A A 0.0000
138 V A 0.0000
139 S A 0.0000
140 A A 0.0000
141 V A 0.0000
142 A A 0.0000
143 S A 0.0000
144 Q A -0.5694
145 W A -0.7545
146 E A -1.6761
147 R A 0.0000
148 T A -0.5967
149 G A -0.7121
150 K A -0.9918
151 P A -0.6113
152 F A 0.0000
153 N A -1.1000
154 P A 0.0000
155 L A 0.0000
156 L A -0.2949
157 G A 0.0000
158 E A 0.0000
159 T A 0.0000
160 Y A 0.0000
161 E A 0.0000
162 L A 0.0000
163 I A -0.1356
164 R A -1.3222
165 E A -2.3161
166 D A -2.2696
167 L A -0.8911
168 G A -1.2799
169 F A 0.0000
170 R A -0.3804
171 F A 0.0000
172 I A 0.0000
173 S A 0.0000
174 E A 0.0000
175 Q A 0.0000
176 V A 0.0000
177 S A -0.5372
178 H A -1.1233
179 H A -1.2981
180 P A -1.0280
181 P A -0.7246
182 I A 0.0203
183 S A 0.0000
184 A A 0.0000
185 F A 0.0000
186 Y A 0.0607
187 S A 0.0000
188 E A 0.0000
189 G A 0.0000
190 L A -0.8217
191 N A -1.6523
192 Q A -2.0215
193 D A -1.6911
194 F A 0.0000
195 R A -0.8956
196 F A 0.0000
197 H A 0.0000
198 G A 0.0000
199 S A 0.0000
200 I A 0.0000
201 Y A -0.2464
202 P A -0.7622
203 K A -1.2923
204 L A -0.6104
205 K A -0.4426
206 F A 0.7519
207 W A 0.8646
208 G A 0.1527
209 K A -0.6045
210 S A 0.0717
211 V A 0.2844
212 E A -0.1401
213 A A -0.5972
214 E A -1.2571
215 P A -0.8071
216 R A -0.9457
217 G A -0.3587
218 T A -0.1812
219 I A 0.0000
220 T A 0.0000
221 L A 0.0000
222 E A 0.0000
223 L A 0.0000
224 L A -1.3900
225 K A -2.2327
226 H A -1.9285
227 N A -2.1120
228 E A 0.0000
229 A A 0.0000
230 Y A 0.0000
231 T A 0.0000
232 W A 0.0000
233 T A -0.3992
234 N A 0.0000
235 P A 0.0000
236 T A -0.2347
237 C A -0.0466
238 C A 0.0000
239 V A 0.2327
240 H A -0.2048
241 N A 0.0000
242 V A 0.0000
243 I A 0.0532
244 L A 0.1350
245 G A -0.8998
246 Q A -1.3623
247 L A -0.4919
248 W A 0.0000
249 I A 0.0000
250 E A 0.0000
251 Q A 0.0000
252 Y A 0.0636
253 G A 0.2582
254 I A 1.0483
255 V A 0.0000
256 E A -1.3076
257 I A 0.0000
258 V A -0.6837
259 N A 0.0000
260 H A -1.4079
261 R A -2.2972
262 T A -1.5064
263 G A -1.7021
264 D A -2.1285
265 K A -1.6143
266 C A 0.0000
267 I A -0.2744
268 L A 0.0000
269 H A -0.4700
270 F A 0.0000
271 K A -1.2807
272 P A -0.8340
273 C A -0.2908
274 G A 0.2828
275 L A 1.7887
276 F A 1.8170
277 G A 0.3709
278 K A -1.3532
279 E A -1.3382
280 L A 0.0000
281 H A -0.8900
282 R A -1.5324
283 V A 0.0000
284 E A -0.8772
285 G A -0.3662
286 Y A -0.5645
287 I A 0.0000
288 Q A -2.3956
289 D A -3.0599
290 K A -3.6519
291 N A -3.7605
292 R A -4.2271
293 K A -3.7357
294 K A -2.5856
295 L A -1.0444
296 F A 0.0000
297 I A 0.0000
298 M A 0.0000
299 Y A 0.0000
300 G A 0.0000
301 K A 0.0000
302 W A 0.0000
303 T A 0.0000
304 E A -0.9232
305 C A 0.0000
306 L A 0.0000
307 W A -0.0101
308 G A 0.0000
309 I A 0.0000
310 D A -1.4053
311 P A -1.0596
312 A A -0.7357
313 S A -1.0682
314 Y A -1.2115
315 E A -2.2360
316 S A -1.8220
317 F A -2.2245
318 K A -3.3622
319 K A -4.1718
320 Q A -4.4464
321 E A -4.6876
322 K A -5.3010
323 R A -5.2933
324 G A -4.3853
325 D A -5.0609
326 Q A -4.7173
327 A A -3.5938
328 R A -4.5464
329 K A -4.4124
330 A A -3.2821
331 K A -3.7741
332 M A -2.5920
333 D A -3.7528
334 D A -3.4303
335 G A -2.5088
336 P A -2.2648
337 E A -3.3843
338 K A -3.0233
339 A A -2.1986
340 N A -2.2811
341 S A -1.4531
342 D A -1.4843
343 V A 0.2632
344 P A -0.2261
345 G A -0.5952
346 D A -1.1217
347 V A 0.1116
348 A A -0.8496
349 D A -1.4767
350 D A -1.6208
351 V A -0.1126
352 P A 0.4384
353 V A 1.0077
354 A A -0.2629
355 Q A -1.8546
356 E A -2.3348
357 T A -1.8195
358 V A -0.8561
359 Q A -1.0592
360 V A 0.1073
361 I A 0.0000
362 P A -0.5003
363 G A -0.8632
364 S A -0.5046
365 K A -0.5189
366 L A 0.3204
367 L A -0.0176
368 W A 0.0000
369 R A -1.7560
370 I A -1.0871
371 N A -1.1735
372 S A -0.9196
373 R A -0.8724
374 P A -1.0004
375 P A -1.1044
376 N A -1.7694
377 S A 0.0000
378 A A -1.2843
379 Q A -1.5318
380 M A 0.0000
381 Y A 0.0000
382 N A -1.1547
383 F A 0.0000
384 T A 0.0000
385 S A -0.5331
386 F A 0.0000
387 T A 0.0000
388 V A 0.0000
389 S A 0.0000
390 L A 0.0000
391 N A 0.0000
392 E A -0.3010
393 L A -0.1470
394 E A -0.8578
395 S A -1.4409
396 G A -1.3792
397 M A -1.1350
398 E A -1.8864
399 K A -2.3090
400 T A -1.4509
401 L A 0.0000
402 P A 0.0000
403 P A -0.9272
404 T A 0.0000
405 D A 0.0000
406 C A 0.0000
407 R A 0.0000
408 L A 0.2184
409 R A 0.0000
410 P A -0.1815
411 D A 0.0000
412 I A 0.0000
413 R A -0.7048
414 G A 0.0000
415 M A 0.0000
416 E A 0.0000
417 N A -1.6131
418 G A -1.1993
419 N A -1.4122
420 M A -1.1509
421 D A -1.9290
422 L A -0.9784
423 A A 0.0000
424 S A -1.6497
425 Q A -2.3296
426 E A -1.9787
427 K A 0.0000
428 E A -3.4142
429 R A -3.0187
430 L A 0.0000
431 E A -2.8717
432 E A -4.1691
433 K A -3.7910
434 Q A -3.3735
435 R A -4.0362
436 E A -4.5742
437 A A -3.8694
438 R A -5.0509
439 K A -4.8978
440 E A -5.1832
441 R A -5.0542
442 A A -4.3307
443 K A -4.5335
444 E A -4.8187
445 D A -4.1777
446 A A -3.6600
447 E A -3.2817
448 W A -2.0504
449 R A -2.3511
450 T A -1.2553
451 R A -1.1294
452 W A 0.0000
453 F A 0.0000
454 S A -0.4870
455 P A -0.4827
456 G A -0.9148
457 N A -1.5706
458 N A 0.0000
459 P A -0.5204
460 Y A -0.2292
461 T A -0.3692
462 G A -0.9283
463 A A -0.7552
464 P A -0.9215
465 D A 0.0000
466 W A 0.0143
467 L A 0.2434
468 Y A 0.2638
469 A A -0.0830
470 G A -0.6753
471 H A -1.9457
472 Y A 0.0000
473 F A -1.4309
474 E A -2.7569
475 R A -2.3442
476 N A -2.5600
477 F A -1.4582
478 S A -1.4241
479 D A -2.2779
480 C A -1.4707
481 P A -1.3325
482 D A -1.9547
483 I A 0.0000
484 Y A -0.5895
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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 -0.7184 6.1904 View CSV PDB
4.5 -0.7979 5.8928 View CSV PDB
5.0 -0.8965 5.5292 View CSV PDB
5.5 -0.9955 5.1438 View CSV PDB
6.0 -1.0749 4.7712 View CSV PDB
6.5 -1.1188 4.4414 View CSV PDB
7.0 -1.1253 4.1668 View CSV PDB
7.5 -1.1064 4.2086 View CSV PDB
8.0 -1.0738 4.3329 View CSV PDB
8.5 -1.0317 4.4645 View CSV PDB
9.0 -0.9793 4.6034 View CSV PDB