Project name: KAL8538796.1_A4D

Status: done

Started: 2026-11-11 13:04:58
Settings
Chain sequence(s) MDTRSRSTRVLMFPWLAHGHISPFLQLAKSLAKRNFVTYICSSQINLNSLKKKISTKDAISIKLVELLIPTTPELPPHYHTTNGLPPHLMGPLKKALDEARPAFATLLSTLGPDLVIYDFLQPWAPEEAASHNIPAVLFFSAGAGACSLMLHHFVYSSSEFPFPEIHFKKKEHAAFSHLEKDEDERVGGCFRRSCDLVLIKSFREMEGKYMDFLSALTGKKFVPVGPLVPREPADEGDRKHDHFVEWLDGKGIGTTVFVSFGTEYFLSEKEIEEIAHGLEMSGVNFIWVVRFPLSERAYKIEERLPLGFVERVGGRGMVVEGWAPQRVILSHPSVGGFLSHCGWSSVMEGLYSGVPIIALPMQLDQPLNARVVAEVGVGEEVVRGGGEGSLERREVARVVRKLMVEESGEPVRRRVAEMSERMRRKGEEEIDGVVEEMVRLCWKGGEMNIESEDYMMKLNRMIEENEEERRSSENTWVKFN 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                                          (00:18:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f3f0a14e6d6c12/tmp/folded.pdb                 (00:18:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:34)
Show buried residues

Minimal score value
-5.1077
Maximal score value
1.3023
Average score
-0.9192
Total score value
-442.1187

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 -0.0723
2 D A -1.8826
3 T A -2.0365
4 R A -2.8510
5 S A -2.9369
6 R A -2.7531
7 S A -1.5697
8 T A 0.0000
9 R A -0.9222
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 -1.0917
19 G A -0.9870
20 H A -0.4459
21 I A 0.0000
22 S A -0.5354
23 P A 0.0000
24 F A 0.0000
25 L A 0.0000
26 Q A -0.2572
27 L A 0.0000
28 A A 0.0000
29 K A -0.9591
30 S A 0.0000
31 L A 0.0000
32 A A -0.9634
33 K A -1.8692
34 R A 0.0000
35 N A -1.2139
36 F A 0.0000
37 V A -0.3669
38 T A 0.0000
39 Y A -0.1619
40 I A 0.0000
41 C A 0.0000
42 S A 0.0000
43 S A 0.0000
44 Q A -0.9627
45 I A -0.5689
46 N A 0.0000
47 L A 0.0000
48 N A -2.1712
49 S A -1.8355
50 L A 0.0000
51 K A -3.3073
52 K A -3.3604
53 K A -2.8298
54 I A -1.7699
55 S A -1.3466
56 T A -0.6690
57 K A -1.2911
58 D A -0.9541
59 A A -0.0911
60 I A 1.2846
61 S A 0.0125
62 I A 0.0000
63 K A -0.5939
64 L A -0.6122
65 V A -0.1150
66 E A -0.5268
67 L A 0.0000
68 L A 0.8008
69 I A 0.0000
70 P A -0.4372
71 T A -0.3973
72 T A -0.8581
73 P A -1.1923
74 E A -1.9798
75 L A 0.0000
76 P A -0.9393
77 P A -0.6517
78 H A -1.0055
79 Y A -0.5545
80 H A 0.0000
81 T A 0.0000
82 T A -0.8604
83 N A -1.3583
84 G A -0.5989
85 L A -0.4919
86 P A -0.3011
87 P A -0.6781
88 H A -1.0758
89 L A 0.0000
90 M A -0.4534
91 G A -1.0857
92 P A -1.2219
93 L A 0.0000
94 K A -1.3697
95 K A -2.4766
96 A A 0.0000
97 L A 0.0000
98 D A -2.3570
99 E A -2.7304
100 A A 0.0000
101 R A -1.6823
102 P A -0.9742
103 A A -0.3730
104 F A 0.0000
105 A A -0.5094
106 T A -0.2444
107 L A -0.0873
108 L A 0.0000
109 S A -0.2445
110 T A -0.0173
111 L A 0.1071
112 G A -0.3196
113 P A 0.0000
114 D A -0.6798
115 L A 0.0000
116 V A 0.0000
117 I A 0.0000
118 Y A 0.0000
119 D A 0.0000
120 F A 0.2344
121 L A 0.0000
122 Q 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 -1.6576
128 E A -1.2021
129 A A 0.0000
130 A A -1.1743
131 S A -1.0659
132 H A -1.2505
133 N A -1.6522
134 I A -0.8289
135 P A -0.7876
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 S A 0.0000
142 A A -0.1240
143 G A 0.0000
144 A A 0.0000
145 G A 0.0000
146 A A 0.0000
147 C A 0.0000
148 S A 0.0000
149 L A 0.1981
150 M A 0.0271
151 L A 0.0000
152 H A 0.0000
153 H A -0.4754
154 F A -0.2682
155 V A -0.1640
156 Y A 0.1226
157 S A -0.5065
158 S A -0.6975
159 S A -1.2260
160 E A -1.9784
161 F A -0.9311
162 P A -0.5586
163 F A -0.4132
164 P A -0.5863
165 E A -0.7675
166 I A 0.0000
167 H A -1.0309
168 F A -1.9199
169 K A -3.2732
170 K A -3.5594
171 K A -3.4679
172 E A -2.5985
173 H A -2.4282
174 A A -1.7736
175 A A -1.1190
176 F A 0.0000
177 S A -1.3829
178 H A -1.6025
179 L A -1.0611
180 E A -2.2133
181 K A -3.3464
182 D A -3.4890
183 E A -2.5888
184 D A -2.7219
185 E A -3.1596
186 R A 0.0000
187 V A 0.0000
188 G A 0.0000
189 G A -1.7993
190 C A 0.0000
191 F A 0.0000
192 R A -2.7410
193 R A -2.4096
194 S A 0.0000
195 C A -1.4522
196 D A -2.6046
197 L A 0.0000
198 V A 0.0000
199 L A 0.0000
200 I A 0.0000
201 K A 0.0000
202 S A 0.0000
203 F A 0.0000
204 R A -2.4758
205 E A -2.1659
206 M A 0.0000
207 E A 0.0000
208 G A 0.0000
209 K A -2.2897
210 Y A 0.0000
211 M A 0.0000
212 D A -2.1568
213 F A -0.7803
214 L A 0.0000
215 S A -1.1845
216 A A -0.4604
217 L A 0.1699
218 T A -0.6319
219 G A -1.0643
220 K A -1.8860
221 K A -2.2866
222 F A 0.0000
223 V A 0.0000
224 P A -0.7386
225 V A 0.0000
226 G A 0.0000
227 P A 0.0000
228 L A -0.3092
229 V A -0.7715
230 P A -1.5591
231 R A -2.9259
232 E A -3.1591
233 P A -2.1016
234 A A -1.8266
235 D A -2.5362
236 E A -3.2191
237 G A -2.7202
238 D A -3.2276
239 R A -4.1329
240 K A -3.5989
241 H A 0.0000
242 D A -3.9762
243 H A -2.9842
244 F A 0.0000
245 V A -1.7856
246 E A -3.0949
247 W A -1.9968
248 L A 0.0000
249 D A -2.5137
250 G A -1.6917
251 K A -1.2202
252 G A -0.0715
253 I A 1.3023
254 G A 0.8130
255 T A 0.4023
256 T A 0.0000
257 V A 0.0000
258 F A 0.0000
259 V A 0.0000
260 S A 0.0000
261 F A 0.0000
262 G A -0.5629
263 T A -1.0183
264 E A -1.9969
265 Y A -0.5628
266 F A 0.0840
267 L A -0.4615
268 S A -1.5545
269 E A -3.1181
270 K A -3.1860
271 E A -2.1217
272 I A 0.0000
273 E A -2.4791
274 E A -2.2917
275 I A 0.0000
276 A A 0.0000
277 H A -1.0670
278 G A 0.0000
279 L A 0.0000
280 E A -0.6704
281 M A -0.5385
282 S A 0.0000
283 G A -0.6214
284 V A 0.0000
285 N A -0.9986
286 F A 0.0000
287 I A 0.0000
288 W A 0.0000
289 V A 0.0000
290 V A 0.0000
291 R A -0.7006
292 F A -0.5593
293 P A -0.0944
294 L A 0.5847
295 S A -0.2721
296 E A -1.2315
297 R A -2.0112
298 A A -0.8327
299 Y A -1.4852
300 K A -3.2227
301 I A 0.0000
302 E A -3.0669
303 E A -3.0861
304 R A -2.6485
305 L A 0.0000
306 P A -0.5047
307 L A 0.4594
308 G A -0.2438
309 F A 0.0000
310 V A -0.6531
311 E A -1.8863
312 R A -1.8556
313 V A 0.0000
314 G A -1.6286
315 G A -1.4635
316 R A -1.6967
317 G A -0.9678
318 M A 0.0613
319 V A -0.0519
320 V A -0.3399
321 E A -2.0780
322 G A -0.6705
323 W A 0.5765
324 A A 0.0000
325 P A 0.0000
326 Q A -0.2073
327 R A -1.0475
328 V A -0.8206
329 I A 0.0000
330 L A 0.0000
331 S A -0.5890
332 H A -0.1958
333 P A -0.1023
334 S A 0.0000
335 V A 0.0000
336 G A 0.2893
337 G A 0.0000
338 F A 0.0000
339 L A 0.0000
340 S A 0.0000
341 H A 0.0000
342 C A 0.0000
343 G A -0.2077
344 W A 0.0000
345 S A -0.2008
346 S A 0.0000
347 V A 0.0000
348 M A 0.0000
349 E A -0.3281
350 G A 0.0000
351 L A 0.0000
352 Y A 0.0000
353 S A -0.7331
354 G A -1.2287
355 V A 0.0000
356 P A 0.0000
357 I A 0.0000
358 I A 0.0000
359 A A 0.0000
360 L A 0.0000
361 P A 0.0000
362 M A 0.0000
363 Q A -0.5322
364 L A 0.2057
365 D A -0.1359
366 Q A 0.0000
367 P A 0.0000
368 L A 0.0000
369 N A 0.0000
370 A A 0.0000
371 R A -0.9965
372 V A 0.0000
373 V A 0.0000
374 A A -0.9250
375 E A -1.4364
376 V A 0.0000
377 G A -1.0104
378 V A 0.0000
379 G A 0.0000
380 E A -0.4204
381 E A -0.0631
382 V A 0.0000
383 V A 1.1287
384 R A -0.5098
385 G A -0.9023
386 G A -1.4515
387 G A -1.7316
388 E A -2.5947
389 G A -1.8898
390 S A -1.4063
391 L A 0.0000
392 E A -1.7923
393 R A -2.2865
394 R A -2.6317
395 E A -1.7612
396 V A 0.0000
397 A A 0.0000
398 R A -2.3151
399 V A 0.0000
400 V A 0.0000
401 R A -1.7665
402 K A -1.8001
403 L A 0.0000
404 M A -0.4847
405 V A -0.0489
406 E A -2.3495
407 E A -2.6922
408 S A -1.7698
409 G A 0.0000
410 E A -1.9511
411 P A -1.6237
412 V A -1.4008
413 R A -2.0822
414 R A -2.9938
415 R A -2.4743
416 V A 0.0000
417 A A -2.2926
418 E A -3.2375
419 M A 0.0000
420 S A 0.0000
421 E A -3.4049
422 R A -3.7703
423 M A 0.0000
424 R A -3.5234
425 R A -4.2434
426 K A -3.1678
427 G A -2.9613
428 E A -2.5108
429 E A -2.6921
430 E A -1.6219
431 I A 0.0000
432 D A 0.0000
433 G A -1.0937
434 V A 0.0000
435 V A 0.0000
436 E A -1.4535
437 E A -1.5289
438 M A 0.0000
439 V A 0.0000
440 R A -2.1204
441 L A -1.4982
442 C A -0.9592
443 W A -1.3671
444 K A -2.3495
445 G A -1.9498
446 G A -1.8320
447 E A -1.9910
448 M A -1.0441
449 N A -1.4169
450 I A -0.3974
451 E A -2.3620
452 S A 0.0000
453 E A -2.5691
454 D A -3.0095
455 Y A 0.0000
456 M A 0.0000
457 M A -1.4544
458 K A -2.1519
459 L A 0.0000
460 N A -2.0571
461 R A -2.6166
462 M A -2.3094
463 I A -2.2973
464 E A -3.8230
465 E A -4.5343
466 N A -4.1741
467 E A -4.5851
468 E A -5.1077
469 E A -4.7937
470 R A -4.4477
471 R A -4.7642
472 S A -3.2419
473 S A -2.4044
474 E A -2.7916
475 N A -1.7139
476 T A -0.6132
477 W A 0.7547
478 V A 0.9227
479 K A -0.4084
480 F A 1.1995
481 N A -0.1193
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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 -0.9077 3.3074 View CSV PDB
4.5 -0.9806 3.2969 View CSV PDB
5.0 -1.0767 3.3117 View CSV PDB
5.5 -1.1768 3.3526 View CSV PDB
6.0 -1.2605 3.4461 View CSV PDB
6.5 -1.3117 3.6059 View CSV PDB
7.0 -1.325 3.8139 View CSV PDB
7.5 -1.31 4.0446 View CSV PDB
8.0 -1.28 4.2833 View CSV PDB
8.5 -1.2421 4.524 View CSV PDB
9.0 -1.1982 4.7631 View CSV PDB