Project name: A1tei:CmlP_og

Status: done

Started: 2026-08-18 03:30:49
Chain sequence(s) A: MSTVPELLARQVTRAPDAVAVVDRDRVLTYRELDELAGRLSGRLIGRGVRRGDRVAVLLDRSADLVVTLLAIWKAGAAYVPVDAGYPAPRVAFMVADSGASRMVCSAATRDGVPEGIEAIVVTDEEAFEASAAGARPGDLAYVMYTSGSTGDPKLVDVGHGGLLNLCRSLRRLLDITPDDQVLHFASLSFDASVSEILGTLYAGATLVVPVRDQASWLGSVSRHLAAHGCDLAMLSPSVYARLDEAARSRIRKVEFCGEALGEGEYDKAARYSRVFNAYGPTEATVCFSLAELTSYTPSIGTPVDGFRAQVLDASLRAVAPGVIGDLYLSGAGLADGYLRRAGLTAERFVADPSAPGARMYRTGDLAQWTADGALLFAGRADDQVKVRGFRIEPAEVEAALTAQPGVHEAVVRAVDGRLVGYVVAEGDAEPAVLRERVGAVLPEYMVPAAVITLDALPLTGNGKVDRAALPAPVFAAD
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/34f598a3ea4a5b2/tmp/folded.pdb                (00:07:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:11)
Show buried residues

Minimal score value
-3.2808
Maximal score value
2.0036
Average score
-0.6954
Total score value
-332.3956

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 M A 0.5458
2 S A -0.1251
3 T A 0.0000
4 V A 0.0000
5 P A -0.8233
6 E A -1.6097
7 L A -0.8310
8 L A 0.0000
9 A A -1.5926
10 R A -2.1081
11 Q A -1.7584
12 V A 0.0000
13 T A -1.9651
14 R A -2.5034
15 A A -1.9461
16 P A -2.4554
17 D A -2.5500
18 A A -1.4970
19 V A -0.1773
20 A A 0.0000
21 V A 0.0000
22 V A -0.4419
23 D A 0.0000
24 R A -2.9325
25 D A -3.0615
26 R A -2.5151
27 V A -0.1628
28 L A 0.0000
29 T A -1.1987
30 Y A 0.0000
31 R A -3.2808
32 E A -2.6078
33 L A 0.0000
34 D A -2.1380
35 E A -2.8730
36 L A -1.5684
37 A A 0.0000
38 G A -1.6895
39 R A -2.4630
40 L A 0.0000
41 S A 0.0000
42 G A 0.0000
43 R A 0.0000
44 L A 0.0000
45 I A -0.8971
46 G A -0.8569
47 R A -0.9209
48 G A -1.0909
49 V A 0.0000
50 R A -2.8525
51 R A -2.7744
52 G A -2.1347
53 D A -2.2529
54 R A -1.3738
55 V A 0.0000
56 A A 0.0000
57 V A 0.0000
58 L A 0.0000
59 L A 0.0000
60 D A -2.1170
61 R A -1.3744
62 S A -1.1149
63 A A 0.0000
64 D A -0.6527
65 L A 0.0000
66 V A 0.0000
67 V A 0.0000
68 T A 0.0000
69 L A 0.0000
70 L A 0.0000
71 A A 0.0000
72 I A 0.0000
73 W A 0.0000
74 K A -0.6693
75 A A 0.0000
76 G A 0.0000
77 A A 0.0000
78 A A 0.0000
79 Y A 0.0000
80 V A 0.0000
81 P A 0.0000
82 V A 0.0000
83 D A -0.8135
84 A A -1.0203
85 G A -1.0738
86 Y A -0.5654
87 P A -0.3509
88 A A -0.2159
89 P A -0.0354
90 R A 0.0566
91 V A 0.0000
92 A A -0.2436
93 F A 0.2325
94 M A 0.0000
95 V A 0.0000
96 A A -0.1942
97 D A -0.5996
98 S A 0.0000
99 G A -0.8604
100 A A 0.0000
101 S A -0.9511
102 R A -1.1950
103 M A 0.0000
104 V A 0.0000
105 C A 0.0000
106 S A -1.2893
107 A A -1.0221
108 A A -1.0677
109 T A -1.7718
110 R A -2.6962
111 D A -2.9124
112 G A -1.8765
113 V A -1.6992
114 P A -1.6289
115 E A -2.3173
116 G A -1.5384
117 I A -1.2068
118 E A -1.6965
119 A A -1.5174
120 I A 0.0000
121 V A 0.0000
122 V A 0.0000
123 T A -1.3431
124 D A -2.4517
125 E A -2.7971
126 E A -1.9458
127 A A -1.0787
128 F A -0.8928
129 E A -1.8869
130 A A -1.5911
131 S A -0.7931
132 A A -0.5368
133 A A -0.7931
134 G A -1.0734
135 A A 0.0000
136 R A -2.2550
137 P A -0.9387
138 G A -1.0081
139 D A -1.3265
140 L A -0.8167
141 A A 0.0000
142 Y A 0.0000
143 V A 0.0000
144 M A 0.0000
145 Y A 0.1111
146 T A 0.0000
147 S A 0.0000
148 G A 0.0000
149 S A -0.5076
150 T A -0.5141
151 G A -0.7151
152 D A -1.0452
153 P A 0.0000
154 K A 0.0000
155 L A 0.0000
156 V A 0.0000
157 D A 0.0000
158 V A 0.0000
159 G A -0.7008
160 H A 0.0000
161 G A -0.2910
162 G A 0.0000
163 L A 0.0000
164 L A -0.1908
165 N A -0.8402
166 L A 0.0000
167 C A 0.0000
168 R A -1.9324
169 S A 0.0000
170 L A 0.0000
171 R A -2.1549
172 R A -2.2665
173 L A -1.1417
174 L A 0.0000
175 D A -1.6407
176 I A 0.0000
177 T A -1.4658
178 P A -1.1190
179 D A -2.0823
180 D A 0.0000
181 Q A -1.4844
182 V A 0.0000
183 L A 0.0000
184 H A 0.0000
185 F A 0.0000
186 A A 0.0000
187 S A -0.3867
188 L A 0.0000
189 S A 0.0656
190 F A 0.2782
191 D A 0.0000
192 A A 0.0000
193 S A 0.0000
194 V A 0.0000
195 S A 0.0000
196 E A 0.0000
197 I A 0.0000
198 L A 0.0000
199 G A 0.0000
200 T A 0.0000
201 L A 0.0000
202 Y A -0.3022
203 A A -0.9300
204 G A 0.0000
205 A A 0.0000
206 T A -0.3211
207 L A 0.0000
208 V A 0.0000
209 V A 0.0000
210 P A 0.0000
211 V A -1.6530
212 R A -2.9804
213 D A -3.1291
214 Q A -2.4406
215 A A -1.1027
216 S A -0.9397
217 W A -0.9450
218 L A -0.8652
219 G A -1.8817
220 S A 0.0000
221 V A 0.0000
222 S A -1.9504
223 R A -2.8024
224 H A -1.6978
225 L A 0.0000
226 A A -1.7189
227 A A -1.1387
228 H A -1.5642
229 G A -1.7649
230 C A -1.4247
231 D A -1.9463
232 L A 0.0000
233 A A 0.0000
234 M A 0.0000
235 L A 0.0000
236 S A 0.0000
237 P A 0.0000
238 S A -1.2129
239 V A 0.0000
240 Y A 0.0000
241 A A -1.5660
242 R A -2.4051
243 L A 0.0000
244 D A -3.0370
245 E A -2.2831
246 A A -1.6162
247 A A 0.0000
248 R A -2.0958
249 S A -1.8184
250 R A -2.0572
251 I A 0.0000
252 R A -2.5550
253 K A 0.0000
254 V A 0.0000
255 E A 0.0000
256 F A 0.0000
257 C A -0.1172
258 G A -0.3532
259 E A -0.4630
260 A A -0.3210
261 L A 0.0000
262 G A -1.4058
263 E A -2.6073
264 G A -2.0283
265 E A -1.8669
266 Y A 0.0000
267 D A -3.1695
268 K A -2.6323
269 A A 0.0000
270 A A -1.9973
271 R A -2.4137
272 Y A -1.7911
273 S A -1.7813
274 R A -1.6989
275 V A 0.0000
276 F A 0.0000
277 N A 0.0000
278 A A 0.0000
279 Y A 0.0000
280 G A -0.1785
281 P A 0.0000
282 T A 0.0000
283 E A 0.0000
284 A A 0.0000
285 T A 0.0000
286 V A 0.0000
287 C A 0.0000
288 F A 0.0000
289 S A 0.0000
290 L A 0.0000
291 A A -0.4689
292 E A -1.2057
293 L A 0.0000
294 T A -0.4801
295 S A -0.6614
296 Y A -0.6537
297 T A -0.2096
298 P A -0.1994
299 S A 0.0000
300 I A 0.0000
301 G A 0.0000
302 T A -0.4919
303 P A -0.6607
304 V A 0.0000
305 D A -1.3084
306 G A -0.9969
307 F A 0.0000
308 R A -1.3098
309 A A -0.5837
310 Q A -0.7639
311 V A 0.0000
312 L A 0.0000
313 D A -0.5659
314 A A -0.4686
315 S A -0.5142
316 L A -0.4287
317 R A -1.6119
318 A A -0.7111
319 V A 0.1745
320 A A 0.2853
321 P A -0.0071
322 G A 0.4627
323 V A 1.6800
324 I A 1.9704
325 G A 0.0000
326 D A -0.5854
327 L A 0.0000
328 Y A 0.0000
329 L A 0.0000
330 S A 0.0000
331 G A -0.7119
332 A A -0.4222
333 G A 0.0000
334 L A -0.4563
335 A A 0.0000
336 D A -1.7683
337 G A 0.0000
338 Y A 0.0000
339 L A -1.0457
340 R A -1.9880
341 R A -1.4145
342 A A -1.0347
343 G A -1.1883
344 L A -1.0513
345 T A -1.2057
346 A A -0.9928
347 E A -2.0169
348 R A -1.3666
349 F A 0.0000
350 V A -0.5476
351 A A -0.4554
352 D A 0.0000
353 P A -0.5881
354 S A -0.5316
355 A A -0.4711
356 P A -0.6291
357 G A -0.7641
358 A A -0.6279
359 R A -1.0115
360 M A 0.0000
361 Y A 0.0000
362 R A -1.3847
363 T A 0.0000
364 G A -1.2075
365 D A 0.0000
366 L A 0.1346
367 A A 0.0000
368 Q A 0.8042
369 W A 0.1267
370 T A -0.6028
371 A A -1.0018
372 D A -1.8733
373 G A -1.0540
374 A A -0.5529
375 L A 0.0000
376 L A 0.4849
377 F A 0.5534
378 A A 0.3998
379 G A -0.0658
380 R A -1.1705
381 A A -1.2923
382 D A -2.3545
383 D A -2.6138
384 Q A 0.0000
385 V A -0.9185
386 K A -0.8290
387 V A 0.0000
388 R A -0.8894
389 G A 0.0000
390 F A -0.0972
391 R A -0.3076
392 I A 0.0000
393 E A -0.8194
394 P A 0.0000
395 A A -0.6183
396 E A 0.0000
397 V A 0.0000
398 E A -0.6236
399 A A -0.4887
400 A A -0.1626
401 L A 0.0000
402 T A -0.8929
403 A A -0.4166
404 Q A 0.0000
405 P A -1.0159
406 G A -2.1103
407 V A 0.0000
408 H A -2.1613
409 E A -2.1728
410 A A -1.0290
411 V A 0.0000
412 V A 0.0000
413 R A -0.8789
414 A A -0.9739
415 V A -1.0036
416 D A -2.0808
417 G A -1.6587
418 R A -1.5582
419 L A 0.0000
420 V A 0.0000
421 G A 0.0000
422 Y A 0.0000
423 V A 0.0000
424 V A -1.5151
425 A A -2.4672
426 E A -3.2122
427 G A -2.5742
428 D A -2.9973
429 A A 0.0000
430 E A -2.3834
431 P A -1.2733
432 A A -0.8771
433 V A -0.8840
434 L A 0.0000
435 R A -2.1464
436 E A -2.4510
437 R A -1.7359
438 V A 0.0000
439 G A -1.4359
440 A A -0.8951
441 V A -0.0020
442 L A 0.0000
443 P A 0.0000
444 E A -1.8862
445 Y A -0.7528
446 M A 0.0000
447 V A -0.9405
448 P A 0.0000
449 A A -0.2151
450 A A 0.2366
451 V A 0.0000
452 I A 0.3996
453 T A -0.6411
454 L A -0.8539
455 D A -1.8112
456 A A -0.8291
457 L A 0.0000
458 P A 0.1329
459 L A 0.4749
460 T A -0.6770
461 G A -1.1935
462 N A -1.9379
463 G A -1.5049
464 K A -1.8184
465 V A -0.3257
466 D A -0.4466
467 R A -0.5852
468 A A -0.0128
469 A A 0.1284
470 L A 0.0000
471 P A 0.1829
472 A A 0.5540
473 P A 0.7730
474 V A 2.0036
475 F A 0.8975
476 A A 0.2328
477 A A -0.4500
478 D A -1.6921
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.4163 3.5545 View CSV PDB
4.5 -0.4852 3.5148 View CSV PDB
5.0 -0.5694 3.4651 View CSV PDB
5.5 -0.6587 3.4097 View CSV PDB
6.0 -0.7443 3.3523 View CSV PDB
6.5 -0.8185 3.2944 View CSV PDB
7.0 -0.879 3.2374 View CSV PDB
7.5 -0.9291 3.1832 View CSV PDB
8.0 -0.9722 3.1339 View CSV PDB
8.5 -1.0072 3.0908 View CSV PDB
9.0 -1.0307 3.0543 View CSV PDB