Project name: KAL3649895.1_A4D

Status: done

Started: 2026-11-11 13:05:23
Settings
Chain sequence(s) MDTREKSIRVLMFPWLAHGHISPFLELAKSLSQRNFITYICSSPINLNPIKNTLSQKHSISIKLVDLHIPTTPHLPPHYHTTNGLPPHLMGPLKLALDSARPAFSSILKTLNPDLVLYDFLHPWAPEEAALHDIPAAVFFSCGAAASSFLLHHSFAASGSKYPFSGIYYRESEYAIFSRMVLSTGGDDTNDDVRVRECVERSYDVVFMKTFRELEGKYIDYLSVLTNKRVVPVGPLVHEENTDNYMLENKQCYDHIFEWLDRKNGRSTIFASFGSEYYLSESEIEEIAYGLEMSGMNFIWVLRHHLYDKIKNVYEKLPKGFIHRVGERGMVVEGWAPQRRILAHPSVGGFMSHCGWSSVMEGVFSGVPIVALPMHLDQPLNARLVEEVGVGEEAVRSRDGRIDREEVARVVRRVVVGEELRGRVAEMSGRMREKGEEEIDRVVEELVEMCKKNKGLNLERKKSIERLNMMMSMENRQDRMLSENA 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:18:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bfb04ad4c3b58c/tmp/folded.pdb                 (00:18:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:18)
Show buried residues

Minimal score value
-4.0869
Maximal score value
1.5437
Average score
-0.9225
Total score value
-447.4293

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 -0.0751
2 D A -2.1188
3 T A -2.2947
4 R A -3.6500
5 E A -3.8831
6 K A -3.2313
7 S A -1.9190
8 I A -0.9202
9 R A -1.1154
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 -1.4325
19 G A -0.9817
20 H A -0.5530
21 I A 0.0000
22 S A -0.3777
23 P A 0.0000
24 F A 0.0000
25 L A 0.1010
26 E A 0.0000
27 L A 0.0000
28 A A 0.0000
29 K A -0.7903
30 S A 0.0000
31 L A 0.0000
32 S A -0.8788
33 Q A -1.7570
34 R A -1.3045
35 N A -1.6352
36 F A 0.0000
37 I A -0.3280
38 T A 0.0000
39 Y A -0.2332
40 I A 0.0000
41 C A 0.0000
42 S A 0.0000
43 S A 0.0000
44 P A -0.8654
45 I A 0.1217
46 N A -0.7229
47 L A 0.0000
48 N A -1.7392
49 P A -1.4230
50 I A 0.0000
51 K A -2.7227
52 N A -2.3619
53 T A -1.5569
54 L A -1.2787
55 S A -1.4926
56 Q A -1.7656
57 K A -1.9556
58 H A -1.0393
59 S A -0.5392
60 I A 1.0421
61 S A -0.0774
62 I A 0.0000
63 K A -0.5702
64 L A -0.7931
65 V A -0.7010
66 D A -1.8943
67 L A 0.0000
68 H A -1.5245
69 I A 0.0000
70 P A -0.4398
71 T A -0.6921
72 T A -0.6226
73 P A -0.8119
74 H A -1.1759
75 L A 0.0000
76 P A -0.8121
77 P A -0.8055
78 H A -0.9251
79 Y A -0.5326
80 H A 0.0000
81 T A 0.0000
82 T A -0.8935
83 N A -1.3775
84 G A -0.3210
85 L A -0.5841
86 P A -0.4891
87 P A -0.6584
88 H A -1.1480
89 L A 0.0000
90 M A -0.1627
91 G A 0.0000
92 P A -0.1692
93 L A 0.0000
94 K A 0.0000
95 L A 0.3768
96 A A 0.0000
97 L A 0.0000
98 D A -0.5597
99 S A -0.4173
100 A A 0.0000
101 R A -0.8861
102 P A -0.6365
103 A A -0.9135
104 F A 0.0000
105 S A -0.6402
106 S A -0.9326
107 I A -0.8414
108 L A 0.0000
109 K A -1.9545
110 T A -1.1008
111 L A -0.9111
112 N A -2.1662
113 P A 0.0000
114 D A -1.4635
115 L A 0.0000
116 V A 0.0000
117 L A 0.0000
118 Y A 0.0000
119 D A 0.0000
120 F A -0.1051
121 L A 0.0000
122 H A 0.0000
123 P A 0.0000
124 W A 0.0000
125 A A 0.0000
126 P A 0.0000
127 E A -0.7416
128 E A 0.0000
129 A A 0.0000
130 A A -0.2654
131 L A 0.5475
132 H A -0.9928
133 D A -1.9082
134 I A 0.0000
135 P A 0.0000
136 A A 0.0000
137 A A 0.0000
138 V A 0.0000
139 F A 0.0000
140 F A 0.0000
141 S A 0.0000
142 C A -0.0229
143 G A 0.0000
144 A A 0.0000
145 A A 0.0000
146 A A 0.0000
147 S A 0.0000
148 S A 0.0000
149 F A 0.3756
150 L A 0.0587
151 L A 0.0000
152 H A 0.0000
153 H A -1.3160
154 S A -0.6184
155 F A -0.2597
156 A A -0.4050
157 A A -0.4940
158 S A -0.7966
159 G A -1.1651
160 S A -1.3885
161 K A -2.0519
162 Y A 0.0000
163 P A -0.5536
164 F A -0.2100
165 S A -0.2297
166 G A -0.4244
167 I A 0.0000
168 Y A 0.8539
169 Y A 0.4734
170 R A -0.8387
171 E A -1.7900
172 S A -1.3782
173 E A 0.0000
174 Y A 0.7963
175 A A 0.0959
176 I A 0.6688
177 F A 0.7887
178 S A 0.5091
179 R A -0.6144
180 M A 0.3151
181 V A 0.4041
182 L A 0.8352
183 S A -0.2628
184 T A -0.8279
185 G A -1.3139
186 G A -2.0361
187 D A -3.2811
188 D A -2.8567
189 T A 0.0000
190 N A -2.0401
191 D A -1.5294
192 D A -2.1642
193 V A -1.3306
194 R A 0.0000
195 V A -0.9147
196 R A -1.5246
197 E A -1.6732
198 C A 0.0000
199 V A 0.0000
200 E A -2.8219
201 R A -2.1409
202 S A 0.0000
203 Y A -1.1833
204 D A -2.6241
205 V A 0.0000
206 V A 0.0000
207 F A 0.0000
208 M A 0.0000
209 K A 0.0000
210 T A 0.0000
211 F A 0.0000
212 R A -2.8794
213 E A -2.2465
214 L A 0.0000
215 E A 0.0000
216 G A -2.4121
217 K A -2.6754
218 Y A 0.0000
219 I A 0.0000
220 D A -2.2834
221 Y A -0.5757
222 L A 0.0000
223 S A -0.8606
224 V A 0.7615
225 L A 0.5528
226 T A -0.7895
227 N A -1.5239
228 K A -2.0076
229 R A -2.4143
230 V A 0.0000
231 V A 0.0000
232 P A 0.0000
233 V A 0.0000
234 G A 0.0000
235 P A 0.0000
236 L A 0.0000
237 V A -0.9675
238 H A -2.1466
239 E A -3.3294
240 E A -3.2812
241 N A -3.0766
242 T A -2.1535
243 D A -2.3906
244 N A -2.3000
245 Y A -1.3303
246 M A -1.3128
247 L A -0.5762
248 E A -2.0492
249 N A -2.3407
250 K A -2.6058
251 Q A -2.4503
252 C A -1.3557
253 Y A -1.3621
254 D A -2.5593
255 H A -2.0772
256 I A 0.0000
257 F A -2.1097
258 E A -3.2790
259 W A -2.5722
260 L A 0.0000
261 D A -3.6922
262 R A -3.5049
263 K A -3.1509
264 N A -2.6934
265 G A -2.2632
266 R A -1.6296
267 S A -1.1348
268 T A 0.0000
269 I A 0.0000
270 F A 0.0000
271 A A 0.0000
272 S A 0.0000
273 F A 0.0000
274 G A -0.3764
275 S A -0.6860
276 E A -1.0470
277 Y A -0.1921
278 Y A -0.0959
279 L A -0.5192
280 S A -1.1202
281 E A -2.3054
282 S A -1.8856
283 E A -1.6577
284 I A 0.0000
285 E A -1.9143
286 E A -1.8894
287 I A 0.0000
288 A A 0.0000
289 Y A -0.5319
290 G A 0.0000
291 L A 0.0000
292 E A -0.4479
293 M A -0.5071
294 S A 0.0000
295 G A -0.6238
296 M A -0.3350
297 N A -1.2458
298 F A 0.0000
299 I A 0.0000
300 W A 0.0000
301 V A 0.0000
302 L A 0.0000
303 R A -0.6214
304 H A -0.5876
305 H A 0.4059
306 L A 1.5437
307 Y A 1.2585
308 D A -0.6091
309 K A -1.8689
310 I A -1.6277
311 K A -2.4156
312 N A -1.9147
313 V A 0.0000
314 Y A -0.8001
315 E A -2.3289
316 K A -2.0309
317 L A 0.0000
318 P A -1.4923
319 K A -2.1967
320 G A -1.3086
321 F A 0.0000
322 I A -0.7202
323 H A -1.7109
324 R A -1.9173
325 V A 0.0000
326 G A -1.9231
327 E A -2.5773
328 R A -2.0776
329 G A -1.2725
330 M A -0.4906
331 V A 0.0000
332 V A 0.0000
333 E A -1.1334
334 G A -0.6423
335 W A 0.2406
336 A A 0.0000
337 P A 0.0000
338 Q A -0.8421
339 R A -1.9933
340 R A -1.8463
341 I A 0.0000
342 L A 0.0000
343 A A -1.0378
344 H A -1.0468
345 P A -1.2603
346 S A 0.0000
347 V A 0.0000
348 G A 0.0000
349 G A 0.0000
350 F A 0.0000
351 M A 0.0000
352 S A 0.0000
353 H A -0.1459
354 C A 0.0000
355 G A -0.2113
356 W A 0.0000
357 S A -0.1349
358 S A 0.0000
359 V A 0.0000
360 M A 0.0000
361 E A 0.0000
362 G A 0.0000
363 V A 0.0000
364 F A 0.0000
365 S A -0.8154
366 G A -0.8009
367 V A 0.0000
368 P A 0.0000
369 I A 0.0000
370 V A 0.0000
371 A A 0.0000
372 L A 0.0000
373 P A 0.0000
374 M A 0.0000
375 H A 0.4221
376 L A 0.7159
377 D A 0.0130
378 Q A 0.0000
379 P A 0.0000
380 L A 0.0000
381 N A 0.0000
382 A A 0.0000
383 R A 0.0000
384 L A 0.0000
385 V A 0.0000
386 E A -1.5612
387 E A -1.6636
388 V A -1.0317
389 G A -1.4759
390 V A 0.0000
391 G A 0.0000
392 E A -0.7530
393 E A 0.0000
394 A A 0.0000
395 V A 0.2611
396 R A 0.0000
397 S A -2.0978
398 R A -3.2274
399 D A -3.3242
400 G A -2.5030
401 R A -2.9512
402 I A 0.0000
403 D A -2.1823
404 R A -2.2527
405 E A -2.5868
406 E A -1.8080
407 V A 0.0000
408 A A 0.0000
409 R A -2.4516
410 V A 0.0000
411 V A 0.0000
412 R A -1.6546
413 R A -1.8821
414 V A 0.0000
415 V A 0.0000
416 V A 0.0609
417 G A -1.4603
418 E A -2.9395
419 E A -3.1712
420 L A 0.0000
421 R A -2.5641
422 G A -2.8405
423 R A -3.0681
424 V A 0.0000
425 A A -1.9085
426 E A -2.6402
427 M A 0.0000
428 S A 0.0000
429 G A -2.6291
430 R A -2.9508
431 M A 0.0000
432 R A -3.9826
433 E A -3.9363
434 K A -3.7304
435 G A -3.0687
436 E A -3.8564
437 E A -3.7083
438 E A 0.0000
439 I A 0.0000
440 D A -3.4851
441 R A -3.5576
442 V A 0.0000
443 V A -2.1535
444 E A -3.1428
445 E A -2.3751
446 L A 0.0000
447 V A -2.0088
448 E A -3.4484
449 M A 0.0000
450 C A 0.0000
451 K A -3.8102
452 K A -3.4577
453 N A -2.9237
454 K A -3.4377
455 G A -2.4182
456 L A -2.1555
457 N A -2.4837
458 L A -1.4321
459 E A -3.0371
460 R A -3.1276
461 K A -2.8264
462 K A -3.5585
463 S A -2.2525
464 I A -0.7901
465 E A -2.8906
466 R A -2.3404
467 L A -0.1329
468 N A -1.0125
469 M A -0.1981
470 M A -0.0576
471 M A -0.5962
472 S A -0.9409
473 M A -1.3942
474 E A -3.3286
475 N A -3.5772
476 R A -3.9190
477 Q A -3.4516
478 D A -4.0869
479 R A -4.0747
480 M A -2.2043
481 L A -1.1755
482 S A -2.0176
483 E A -2.5683
484 N A -1.7947
485 A A -0.7331
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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 -0.9204 1.7344 View CSV PDB
4.5 -0.9933 1.6847 View CSV PDB
5.0 -1.0856 1.6182 View CSV PDB
5.5 -1.1797 1.546 View CSV PDB
6.0 -1.2575 1.5144 View CSV PDB
6.5 -1.3075 1.5114 View CSV PDB
7.0 -1.3286 1.4841 View CSV PDB
7.5 -1.3291 1.5195 View CSV PDB
8.0 -1.318 1.6502 View CSV PDB
8.5 -1.2988 1.84 View CSV PDB
9.0 -1.2712 2.0298 View CSV PDB