Project name: CAN8690643.1_A4D

Status: done

Started: 2026-11-11 13:04:02
Settings
Chain sequence(s) MDTRRRSMRVLMFPWLAHGHISPFLQLAKSLAKRNFVTYICSSQINLDYIRKDLSPKDSISIKLVELHIAATPELPPPYHTTNGLPPHLMAPLKRAFDQARPAFFTLLTTLKPDLLLYDFLQPWAPEEAATHNIPAVLFFTTGAASTSLLSHHWFEAAFDYPFPAIYFRENESSILNRSMSAAGDTSDRDRVRHCVRLSSEVVLIKSYREIEGKYIDFLSDLTQKRFVPVGPLVQEEDQSEEKQENEKAIVEWLDWKDRRSTVFASFGSEYFLSENEIEEIAHGLEMSGVNFVWAIRFPAGERKEAGEKLPEGFVERVRERGMVVEGWAPQRRILSRPSVGGFMSHCGWSSVMEGVYSGVPIIAVPMHLDQPLNARVVVEVGFGEEVVRSRAGRLEREEVARVVRKVVVERSGEEVRRRAAEMSERMRERGEAEVDGVVEEVVRLCSRREILNLESENSMDKLDVMIEENRQGLMLSESA 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]                                                (00:00:00)
[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 globular. Max 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                                          (00:12:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/81c34e492f6b00/tmp/folded.pdb                 (00:12:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:59)
Show buried residues

Minimal score value
-4.5506
Maximal score value
1.196
Average score
-0.975
Total score value
-468.0056

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 -0.0761
2 D A -2.1201
3 T A -2.3524
4 R A -3.6813
5 R A -4.0754
6 R A -3.4602
7 S A -2.1504
8 M A -1.0566
9 R A -0.9104
10 V A 0.0000
11 L A 0.0000
12 M A 0.0000
13 F A 0.0000
14 P A 0.0000
15 W A 0.0000
16 L A 0.0000
17 A A 0.0000
18 H A -0.6403
19 G A -0.8177
20 H A -0.3623
21 I A 0.0000
22 S A -0.3265
23 P A 0.0000
24 F A 0.0000
25 L A 0.0000
26 Q A -0.5990
27 L A 0.0000
28 A A 0.0000
29 K A -1.2637
30 S A 0.0000
31 L A 0.0000
32 A A -1.3228
33 K A -2.3034
34 R A -1.9243
35 N A -2.4350
36 F A 0.0000
37 V A -0.3536
38 T A 0.0000
39 Y A -0.0793
40 I A 0.0000
41 C A 0.0000
42 S A 0.0000
43 S A 0.0000
44 Q A -1.5513
45 I A -0.4377
46 N A 0.0000
47 L A 0.0000
48 D A -2.5116
49 Y A -1.5362
50 I A 0.0000
51 R A -2.9493
52 K A -2.9359
53 D A -2.2810
54 L A 0.0000
55 S A -1.4947
56 P A -0.7964
57 K A -1.4382
58 D A -1.0773
59 S A -0.2437
60 I A 1.1960
61 S A -0.0678
62 I A 0.0000
63 K A -0.3645
64 L A -0.7154
65 V A -0.4217
66 E A -1.0594
67 L A 0.0000
68 H A -1.5985
69 I A 0.0000
70 A A -0.4226
71 A A -0.4779
72 T A -0.7950
73 P A -1.1862
74 E A -1.9207
75 L A 0.0000
76 P A -0.6621
77 P A -0.3993
78 P A -0.2194
79 Y A 0.0284
80 H A 0.0000
81 T A 0.0000
82 T A -0.4914
83 N A -0.8753
84 G A -0.7612
85 L A -0.4563
86 P A -0.4524
87 P A -0.6827
88 H A -1.0150
89 L A 0.0000
90 M A -0.2999
91 A A -0.9156
92 P A -1.1551
93 L A 0.0000
94 K A -1.3407
95 R A -2.6373
96 A A -1.6748
97 F A 0.0000
98 D A -1.9543
99 Q A -2.2810
100 A A 0.0000
101 R A -1.1583
102 P A -0.6261
103 A A -0.4903
104 F A 0.0000
105 F A 0.5238
106 T A 0.1268
107 L A 0.0323
108 L A 0.0000
109 T A -0.3610
110 T A -0.3231
111 L A -0.6393
112 K A -1.9083
113 P A 0.0000
114 D A -1.0131
115 L A 0.0000
116 L A 0.0000
117 L A 0.0000
118 Y A 0.0000
119 D A 0.0000
120 F A -0.0943
121 L A 0.0000
122 Q A 0.0000
123 P A -0.5341
124 W A 0.0000
125 A A 0.0000
126 P A 0.0000
127 E A -0.5245
128 E A 0.0000
129 A A 0.0000
130 A A -0.7053
131 T A -0.6169
132 H A -1.2141
133 N A -1.8033
134 I A 0.0000
135 P A -0.7732
136 A A 0.0000
137 V A 0.0000
138 L A 0.0000
139 F A 0.0000
140 F A 0.0000
141 T A 0.0000
142 T A -0.1645
143 G A 0.0000
144 A A 0.0000
145 A A 0.0000
146 S A 0.0000
147 T A 0.0000
148 S A 0.0000
149 L A 0.0000
150 L A 0.0946
151 S A 0.0000
152 H A 0.0000
153 H A -0.7543
154 W A 0.0000
155 F A -0.6936
156 E A -1.4078
157 A A -0.4497
158 A A 0.1641
159 F A 0.7743
160 D A -0.8786
161 Y A -0.2642
162 P A -0.2513
163 F A -0.1278
164 P A -0.1374
165 A A 0.1936
166 I A 0.0000
167 Y A 0.6713
168 F A -0.0175
169 R A -1.3271
170 E A -2.4426
171 N A -2.2165
172 E A 0.0000
173 S A -1.2558
174 S A -1.3543
175 I A -0.5093
176 L A -0.5756
177 N A -1.9070
178 R A -2.1193
179 S A -0.9630
180 M A -0.7951
181 S A -1.0385
182 A A -1.1292
183 A A -0.8327
184 G A -1.6516
185 D A -2.2054
186 T A -1.4054
187 S A 0.0000
188 D A -1.2118
189 R A -0.9323
190 D A -1.2736
191 R A 0.0000
192 V A 0.0000
193 R A -1.3829
194 H A -1.3087
195 C A 0.0000
196 V A 0.0000
197 R A -2.2433
198 L A -0.9033
199 S A 0.0000
200 S A -1.3398
201 E A -2.7307
202 V A 0.0000
203 V A 0.0000
204 L A 0.0000
205 I A 0.0000
206 K A 0.0000
207 S A 0.0000
208 Y A 0.0000
209 R A -2.1851
210 E A -2.4765
211 I A 0.0000
212 E A 0.0000
213 G A 0.0000
214 K A -1.8745
215 Y A 0.0000
216 I A 0.0000
217 D A -2.3918
218 F A -1.3836
219 L A 0.0000
220 S A -2.4261
221 D A -2.6686
222 L A -1.0455
223 T A -1.6479
224 Q A -2.7415
225 K A -3.0078
226 R A -3.1933
227 F A 0.0000
228 V A 0.0000
229 P A 0.0000
230 V A 0.0000
231 G A 0.0000
232 P A 0.0000
233 L A 0.0000
234 V A -0.5907
235 Q A -1.8108
236 E A -2.9836
237 E A -2.8553
238 D A -3.9360
239 Q A -3.3398
240 S A -2.9856
241 E A -3.7475
242 E A -4.3149
243 K A -4.5133
244 Q A -4.0596
245 E A -4.0138
246 N A -2.9739
247 E A -2.8583
248 K A -3.4432
249 A A -2.2366
250 I A 0.0000
251 V A -1.3373
252 E A -1.6338
253 W A -0.7552
254 L A 0.0000
255 D A -2.2389
256 W A -0.5824
257 K A -1.9612
258 D A -3.1049
259 R A -3.3571
260 R A -1.9836
261 S A -1.3456
262 T A 0.0000
263 V A 0.0000
264 F A 0.0000
265 A A 0.0000
266 S A -0.0407
267 F A 0.0000
268 G A -0.4657
269 S A -0.7930
270 E A -1.3990
271 Y A -0.3177
272 F A 0.0552
273 L A -0.3227
274 S A -1.1988
275 E A -2.5833
276 N A -2.6181
277 E A 0.0000
278 I A 0.0000
279 E A -2.2215
280 E A -2.2251
281 I A 0.0000
282 A A 0.0000
283 H A -0.9735
284 G A 0.0000
285 L A 0.0000
286 E A -0.4938
287 M A -0.6869
288 S A 0.0000
289 G A -0.5736
290 V A 0.0000
291 N A -1.2671
292 F A 0.0000
293 V A 0.0000
294 W A 0.0000
295 A A 0.0000
296 I A 0.0000
297 R A -0.8224
298 F A -1.3125
299 P A -0.9575
300 A A -1.1015
301 G A -1.8048
302 E A -3.0703
303 R A -3.7479
304 K A -3.8302
305 E A -3.9139
306 A A -2.5665
307 G A -2.6950
308 E A -3.5730
309 K A -2.7341
310 L A 0.0000
311 P A 0.0000
312 E A -2.6938
313 G A -2.0149
314 F A 0.0000
315 V A -1.4568
316 E A -3.1800
317 R A -2.9558
318 V A 0.0000
319 R A -3.4210
320 E A -3.2090
321 R A -1.9727
322 G A -1.4362
323 M A -0.4443
324 V A -0.0503
325 V A 0.0000
326 E A -1.6109
327 G A -0.4185
328 W A 0.4479
329 A A 0.0000
330 P A 0.0000
331 Q A -0.3202
332 R A -1.3040
333 R A -1.1248
334 I A 0.0000
335 L A 0.0000
336 S A -0.6660
337 R A -1.4371
338 P A -1.9315
339 S A 0.0000
340 V A 0.0000
341 G A 0.0000
342 G A 0.0000
343 F A 0.0000
344 M A 0.0000
345 S A 0.0000
346 H A -0.2135
347 C A 0.0000
348 G A -0.1646
349 W A 0.0000
350 S A -0.2583
351 S A 0.0000
352 V A 0.0000
353 M A 0.0000
354 E A -0.2897
355 G A 0.0000
356 V A 0.0000
357 Y A -0.8671
358 S A -0.6080
359 G A 0.0000
360 V A 0.0000
361 P A 0.0000
362 I A 0.0000
363 I A 0.0000
364 A A 0.0000
365 V A 0.0000
366 P A 0.0000
367 M A 0.0000
368 H A 0.2553
369 L A 1.0310
370 D A 0.4000
371 Q A 0.0506
372 P A 0.0000
373 L A 0.0000
374 N A 0.0000
375 A A 0.0000
376 R A 0.0000
377 V A 0.0000
378 V A 0.0000
379 V A 0.8902
380 E A -0.0068
381 V A 0.0279
382 G A -0.2562
383 F A 0.0000
384 G A 0.0000
385 E A 0.1635
386 E A 0.0000
387 V A 0.0000
388 V A 0.0114
389 R A -1.3808
390 S A -1.8821
391 R A -2.6500
392 A A -1.8455
393 G A -2.1185
394 R A -2.8193
395 L A 0.0000
396 E A -2.7499
397 R A -2.5539
398 E A -2.8154
399 E A -2.0771
400 V A 0.0000
401 A A 0.0000
402 R A -2.4857
403 V A 0.0000
404 V A 0.0000
405 R A -2.0877
406 K A -2.1532
407 V A 0.0000
408 V A 0.0000
409 V A -0.4175
410 E A -2.5795
411 R A -3.2139
412 S A -2.2888
413 G A 0.0000
414 E A -3.5557
415 E A -2.8451
416 V A -1.6459
417 R A -2.3434
418 R A -3.2513
419 R A -2.7846
420 A A 0.0000
421 A A -2.1972
422 E A -3.0682
423 M A -2.7303
424 S A 0.0000
425 E A -4.3810
426 R A -4.5077
427 M A 0.0000
428 R A -4.4015
429 E A -4.5506
430 R A -3.8555
431 G A -3.0587
432 E A -2.0225
433 A A -1.5690
434 E A -1.2932
435 V A 0.0000
436 D A -2.1035
437 G A -1.6176
438 V A 0.0000
439 V A -1.4158
440 E A -2.4054
441 E A -1.7643
442 V A 0.0000
443 V A -1.0349
444 R A -2.0120
445 L A -1.8114
446 C A -1.1842
447 S A -1.6018
448 R A -2.2119
449 R A -1.8619
450 E A -1.8507
451 I A -0.4603
452 L A -0.5308
453 N A -1.5015
454 L A -0.7839
455 E A -2.2216
456 S A -2.0786
457 E A -2.8880
458 N A -3.3786
459 S A -2.3651
460 M A -1.7096
461 D A -3.2471
462 K A -2.6042
463 L A -1.1484
464 D A -2.2091
465 V A -1.3626
466 M A -1.1831
467 I A -1.5247
468 E A -3.1468
469 E A -3.3386
470 N A -2.9470
471 R A -2.7039
472 Q A -2.1149
473 G A -1.2543
474 L A 0.2814
475 M A 0.7323
476 L A 1.1845
477 S A 0.2191
478 E A -0.9086
479 S A -0.2178
480 A A -0.1949
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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 -0.8486 4.458 View CSV PDB
4.5 -0.9413 4.2361 View CSV PDB
5.0 -1.0602 3.9797 View CSV PDB
5.5 -1.1863 3.7107 View CSV PDB
6.0 -1.3007 3.4434 View CSV PDB
6.5 -1.3873 3.3642 View CSV PDB
7.0 -1.4397 3.3851 View CSV PDB
7.5 -1.4656 3.3959 View CSV PDB
8.0 -1.4762 3.4001 View CSV PDB
8.5 -1.4769 3.4014 View CSV PDB
9.0 -1.4682 3.4011 View CSV PDB