Project name: 488822000b795c7

Chain sequence(s)	A: QCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHSWMESEFRVYSSANNCTFEYVSQPFLFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVNFNFNGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDITPCSFGGVSVITPGTNTSNQVAVLYQDVNCTEVPVAIHADQLTPTWRVYSTGSNVFQTRAGCLIGAEHVNNSYECDIPIGAGICASYQQSIIAYTMSLGAENSVAYSNNSIAIPTNFTISVTTEILPVSMTKTSVDCTMYICGDSTECSNLLLQYGSFCTQLNRALTGIAVEQDKNTQEVFAQVKQIYKTPPIKDFGGFNFSQILPDPSKPSKRSPIEDLLFNKVKFNGLTVLPPLLTDEMIAQYTSALLAGTITSGWTFGAGPALQIPFPMQMAYRFNGIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTPSALGKLQDVVNQNAQALNTLVKQLSSNFGAISSVLNDILSRLDPPEAEVQIDRLITGRLQSLQTYVTQQLIRAAEIRASANLAATKMSECVLGQSKRVDFCGKGYHLMSFPQSAPHGVVFLHVTYVPAQEKNFTTAPAICHDGKAHFPREGVFVSNGTHWFVTQRNFYEPQIITTDNTFVSGNCDVVIGIVNNTVYDPLQPEL; C: QCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHSWMESEFRVYSSANNCTFEYVSQPFLFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVNFNFNGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDITPCSFGGVSVITPGTNTSNQVAVLYQDVNCTEVPVAIHADQLTPTWRVYSTGSNVFQTRAGCLIGAEHVNNSYECDIPIGAGICASYQQSIIAYTMSLGAENSVAYSNNSIAIPTNFTISVTTEILPVSMTKTSVDCTMYICGDSTECSNLLLQYGSFCTQLNRALTGIAVEQDKNTQEVFAQVKQIYKTPPIKDFGGFNFSQILPDPSKPSKRSPIEDLLFNKVKFNGLTVLPPLLTDEMIAQYTSALLAGTITSGWTFGAGPALQIPFPMQMAYRFNGIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTPSALGKLQDVVNQNAQALNTLVKQLSSNFGAISSVLNDILSRLDPPEAEVQIDRLITGRLQSLQTYVTQQLIRAAEIRASANLAATKMSECVLGQSKRVDFCGKGYHLMSFPQSAPHGVVFLHVTYVPAQEKNFTTAPAICHDGKAHFPREGVFVSNGTHWFVTQRNFYEPQIITTDNTFVSGNCDVVIGIVNNTVYDPLQPEL; B: QCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHSTQDLFLPFFSNVTWFHAIHVKRFDNPVLPFNDGVYFASTEKSNIIRGWIFGTTLDSKTQSLLIVNNATNVVIKVCEFQFCNDPFLGVYYHSWMESEFRVYSSANNCTFEYVSQPFLFKNLREFVFKNIDGYFKIYSKHTPINLVRDLPQGFSALEPLVDLPIGINITRFQTLLALHRSSSSGWTAGAAAYYVGYLQPRTFLLKYNENGTITDAVDCALDPLSETKCTLKSFTVEKGIYQTSNFRVQPTESIVRFPNITNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPKKSTNLVKNKCVNFNFNGLTGTGVLTESNKKFLPFQQFGRDIADTTDAVRDPQTLEILDITPCSFGGVSVITPGTNTSNQVAVLYQDVNCTEVPVAIHADQLTPTWRVYSTGSNVFQTRAGCLIGAEHVNNSYECDIPIGAGICASYQQSIIAYTMSLGAENSVAYSNNSIAIPTNFTISVTTEILPVSMTKTSVDCTMYICGDSTECSNLLLQYGSFCTQLNRALTGIAVEQDKNTQEVFAQVKQIYKTPPIKDFGGFNFSQILPDPSKPSKRSPIEDLLFNKVKFNGLTVLPPLLTDEMIAQYTSALLAGTITSGWTFGAGPALQIPFPMQMAYRFNGIGVTQNVLYENQKLIANQFNSAIGKIQDSLSSTPSALGKLQDVVNQNAQALNTLVKQLSSNFGAISSVLNDILSRLDPPEAEVQIDRLITGRLQSLQTYVTQQLIRAAEIRASANLAATKMSECVLGQSKRVDFCGKGYHLMSFPQSAPHGVVFLHVTYVPAQEKNFTTAPAICHDGKAHFPREGVFVSNGTHWFVTQRNFYEPQIITTDNTFVSGNCDVVIGIVNNTVYDPLQPEL; E: EVQLVESGGGVVQPGGSLRLSCAASGFTFNSYGMHWVRQAPGKGLEWVAFIRYDGGNKYYADSVKGRFTISRDNSKNTLYLQMKSLRAEDTAVYYCANLKDSRYSGSYYDYWGQGTLVTVS; D: VIWMTQSPSSLSASVGDRVTITCQASQDIRFYLNWYQQKPGKAPKLLISDASNMETGVPSRFSGSGSGTDFTFTISSLQPEDIATYYCQQYDNLPFTFGPGTKVDFK; G: VIWMTQSPSSLSASVGDRVTITCQASQDIRFYLNWYQQKPGKAPKLLISDASNMETGVPSRFSGSGSGTDFTFTISSLQPEDIATYYCQQYDNLPFTFGPGTKVDFK; F: EVQLVESGGGVVQPGGSLRLSCAASGFTFNSYGMHWVRQAPGKGLEWVAFIRYDGGNKYYADSVKGRFTISRDNSKNTLYLQMKSLRAEDTAVYYCANLKDSRYSGSYYDYWGQGTLVTVS; H: EVQLVESGGGVVQPGGSLRLSCAASGFTFNSYGMHWVRQAPGKGLEWVAFIRYDGGNKYYADSVKGRFTISRDNSKNTLYLQMKSLRAEDTAVYYCANLKDSRYSGSYYDYWGQGTLVTVS; L: VIWMTQSPSSLSASVGDRVTITCQASQDIRFYLNWYQQKPGKAPKLLISDASNMETGVPSRFSGSGSGTDFTFTISSLQPEDIATYYCQQYDNLPFTFGPGTKVDFK
Selected Chain(s)	A,C,B,E,D,G,F,H,L
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

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 all 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.  (00:00:26)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:27)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:55:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/488822000b795c7/tmp/folded.pdb                (00:55:03)
[INFO]       Main:     Simulation completed successfully.                                          (01:36:32)

• Minimal score value: -3.7068
• Maximal score value: 1.7296
• Average score: -0.5584
• Total score value: -2103.9082

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
14	Q	A	-0.7771
15	C	A	-0.6521
16	V	A	0.0000
17	N	A	-1.5693
18	L	A	0.0000
19	T	A	-1.4780
20	T	A	-1.5261
21	R	A	-2.4137
22	T	A	-1.5568
23	Q	A	-1.2956
24	L	A	-0.6549
25	P	A	-0.5126
26	P	A	0.0462
27	A	A	0.2309
28	Y	A	0.0491
29	T	A	0.0000
30	N	A	-0.8278
31	S	A	0.0000
32	F	A	0.1145
33	T	A	-0.0207
34	R	A	0.0000
35	G	A	0.0000
36	V	A	0.0000
37	Y	A	0.0000
38	Y	A	0.0000
39	P	A	-0.9184
40	D	A	-1.3466
41	K	A	-1.4200
42	V	A	0.0000
43	F	A	0.0000
44	R	A	0.0000
45	S	A	-1.7209
46	S	A	-1.1122
47	V	A	-0.2312
48	L	A	0.0041
49	H	A	-0.3045
50	S	A	-0.7153
51	T	A	-0.7879
52	Q	A	-1.5182
53	D	A	-1.0982
54	L	A	-0.5402
55	F	A	0.0000
56	L	A	0.0000
57	P	A	0.0000
58	F	A	0.0000
59	F	A	0.8474
60	S	A	-0.1218
61	N	A	-1.0757
62	V	A	0.0000
63	T	A	0.0000
64	W	A	-0.1241
65	F	A	0.2683
66	H	A	-0.0496
67	A	A	0.0000
68	I	A	0.0000
69	H	A	-0.3247
70	V	A	0.7655
77	K	A	-1.9518
78	R	A	-1.9564
79	F	A	-1.2022
80	D	A	-1.1325
81	N	A	0.0000
82	P	A	-0.0535
83	V	A	0.0000
84	L	A	0.0000
85	P	A	0.0000
86	F	A	0.0000
87	N	A	-0.4726
88	D	A	-0.5363
89	G	A	0.0000
90	V	A	0.0000
91	Y	A	0.0000
92	F	A	0.0000
93	A	A	0.0000
94	S	A	0.0000
95	T	A	-0.9225
96	E	A	-1.5625
97	K	A	-2.1698
98	S	A	-1.5559
99	N	A	-1.5549
100	I	A	0.0000
101	I	A	0.0000
102	R	A	-0.4360
103	G	A	0.0000
104	W	A	0.0000
105	I	A	0.0000
106	F	A	0.0000
107	G	A	0.0000
108	T	A	0.0000
109	T	A	0.0000
110	L	A	-0.3622
111	D	A	-0.8407
112	S	A	-1.1836
113	K	A	-0.8313
114	T	A	-0.8441
115	Q	A	-1.0707
116	S	A	0.0000
117	L	A	0.0000
118	L	A	0.0000
119	I	A	0.0000
120	V	A	0.0000
121	N	A	0.0000
122	N	A	-0.8604
123	A	A	-0.5461
124	T	A	-0.7229
125	N	A	-0.7241
126	V	A	0.0000
127	V	A	0.2690
128	I	A	0.0000
129	K	A	-0.6310
130	V	A	0.0000
131	C	A	0.0000
132	E	A	-1.4846
133	F	A	0.0000
134	Q	A	-1.2104
135	F	A	-0.3006
136	C	A	0.0000
137	N	A	-1.4950
138	D	A	0.0000
139	P	A	0.0000
140	F	A	0.0000
141	L	A	0.0000
142	G	A	0.0000
143	V	A	0.0000
144	Y	A	0.0000
145	Y	A	0.7602
146	H	A	-0.0932
151	S	A	0.3203
152	W	A	1.1083
153	M	A	0.8953
154	E	A	0.2650
155	S	A	0.3582
156	E	A	0.3510
157	F	A	1.3168
158	R	A	0.2468
159	V	A	0.0000
160	Y	A	0.0219
161	S	A	-0.1437
162	S	A	-0.4628
163	A	A	-1.2533
164	N	A	-2.0417
165	N	A	-1.8145
166	C	A	-1.0709
167	T	A	-1.0039
168	F	A	0.0000
169	E	A	-1.3606
170	Y	A	0.2766
171	V	A	1.2524
172	S	A	0.2099
173	Q	A	-1.1092
174	P	A	-0.6525
175	F	A	0.0000
176	L	A	-0.3103
186	F	A	1.1814
187	K	A	-0.3583
188	N	A	-1.2937
189	L	A	0.0000
190	R	A	-0.7837
191	E	A	0.0000
192	F	A	0.0000
193	V	A	0.0000
194	F	A	0.0000
195	K	A	0.0000
196	N	A	-0.7082
197	I	A	-0.3537
198	D	A	-1.5167
199	G	A	-0.8898
200	Y	A	-0.4434
201	F	A	0.0000
202	K	A	-0.4463
203	I	A	0.0000
204	Y	A	0.0000
205	S	A	-0.3434
206	K	A	-0.8286
207	H	A	-1.0928
208	T	A	-0.8494
209	P	A	-0.5469
210	I	A	0.0000
211	N	A	-0.0831
212	L	A	0.6165
213	V	A	0.8310
214	R	A	-1.2014
215	D	A	-1.1632
216	L	A	0.0000
217	P	A	-0.8768
218	Q	A	-1.3764
219	G	A	-0.7681
220	F	A	-0.2318
221	S	A	-0.4158
222	A	A	0.0000
223	L	A	0.0000
224	E	A	-0.8178
225	P	A	-0.5235
226	L	A	0.3772
227	V	A	-0.1197
228	D	A	-0.9687
229	L	A	0.0000
230	P	A	-0.5123
231	I	A	-0.6984
232	G	A	-0.8363
233	I	A	-0.7245
234	N	A	-1.4622
235	I	A	0.0000
236	T	A	0.0000
237	R	A	0.0000
238	F	A	0.0000
239	Q	A	0.0000
240	T	A	0.0000
241	L	A	0.0000
242	L	A	0.0000
243	A	A	0.0000
244	L	A	0.0000
245	H	A	-1.2067
246	R	A	-1.9883
247	S	A	-1.1242
254	S	A	-0.8867
255	S	A	-0.9235
256	S	A	-1.0441
257	G	A	-1.0938
258	W	A	0.0000
259	T	A	-1.0762
260	A	A	-0.6665
261	G	A	-0.5361
262	A	A	-0.2309
263	A	A	0.0000
264	A	A	-0.2549
265	Y	A	0.0000
266	Y	A	0.0000
267	V	A	0.0000
268	G	A	0.0000
269	Y	A	-0.2738
270	L	A	0.0000
271	Q	A	-0.6643
272	P	A	-0.9548
273	R	A	-0.8447
274	T	A	-0.8345
275	F	A	0.0000
276	L	A	0.0000
277	L	A	0.0000
278	K	A	-1.0699
279	Y	A	0.0000
280	N	A	-1.8290
281	E	A	-2.9778
282	N	A	-2.8571
283	G	A	0.0000
284	T	A	-1.1305
285	I	A	0.0000
286	T	A	-0.6730
287	D	A	-0.9985
288	A	A	0.0000
289	V	A	0.0000
290	D	A	0.0000
291	C	A	0.0000
292	A	A	-0.0677
293	L	A	0.1180
294	D	A	-0.1511
295	P	A	0.0000
296	L	A	0.0000
297	S	A	0.0000
298	E	A	-0.6171
299	T	A	0.0000
300	K	A	-0.4119
301	C	A	-0.3713
302	T	A	-0.3753
303	L	A	-0.0776
304	K	A	-0.9819
305	S	A	-0.3669
306	F	A	-0.1032
307	T	A	-0.7057
308	V	A	0.0000
309	E	A	-2.6223
310	K	A	-2.2940
311	G	A	-0.9017
312	I	A	-0.0015
313	Y	A	-0.2630
314	Q	A	-1.0506
315	T	A	-0.6756
316	S	A	-0.9084
317	N	A	-1.4339
318	F	A	0.0000
319	R	A	-1.3368
320	V	A	-0.5654
321	Q	A	-1.6510
322	P	A	-1.2955
323	T	A	-1.0318
324	E	A	-1.1484
325	S	A	-0.8718
326	I	A	0.0000
327	V	A	-0.6328
328	R	A	0.0000
329	F	A	-1.1345
330	P	A	-1.0610
331	N	A	-1.5268
332	I	A	-0.1133
333	T	A	-0.2123
334	N	A	-0.5386
335	L	A	0.7993
336	C	A	-0.0294
337	P	A	-0.6542
338	F	A	0.0000
339	G	A	-1.3230
340	E	A	-2.4730
341	V	A	0.0000
342	F	A	0.0000
343	N	A	-2.1685
344	A	A	-1.7861
345	T	A	-1.3109
346	R	A	-1.8375
347	F	A	0.0000
348	A	A	-0.6111
349	S	A	0.0726
350	V	A	0.0000
351	Y	A	1.1374
352	A	A	0.3782
353	W	A	-0.1300
354	N	A	-1.9960
355	R	A	-2.9509
356	K	A	-2.6983
357	R	A	-1.4997
358	I	A	0.0000
359	S	A	-0.8573
360	N	A	-1.3774
361	C	A	0.0000
362	V	A	0.2339
363	A	A	0.1328
364	D	A	0.1720
365	Y	A	0.0000
366	S	A	0.1698
367	V	A	1.3604
368	L	A	0.7802
369	Y	A	0.2200
370	N	A	-0.4922
371	S	A	0.0200
372	A	A	-0.2730
373	S	A	-0.3683
374	F	A	0.0126
375	S	A	-0.1067
376	T	A	0.0392
377	F	A	0.2140
378	K	A	-1.0243
379	C	A	-0.4112
380	Y	A	-0.7064
381	G	A	-0.7210
382	V	A	-0.3750
383	S	A	-0.7892
384	P	A	-0.8082
385	T	A	-1.2789
386	K	A	-2.2439
387	L	A	0.0000
388	N	A	-1.6521
389	D	A	-2.4885
390	L	A	-0.6478
391	C	A	0.3738
392	F	A	0.0000
393	T	A	0.4373
394	N	A	0.0000
395	V	A	0.0000
396	Y	A	-0.9438
397	A	A	0.0000
398	D	A	0.0000
399	S	A	0.0000
400	F	A	0.0000
401	V	A	0.0000
402	I	A	0.0000
403	R	A	-0.6971
404	G	A	-0.7086
405	D	A	-1.2166
406	E	A	0.0000
407	V	A	-1.0958
408	R	A	-2.1937
409	Q	A	-1.8044
410	I	A	0.0000
411	A	A	-1.4626
412	P	A	-1.8718
413	G	A	-1.8647
414	Q	A	-1.9532
415	T	A	-1.1752
416	G	A	-0.9327
417	K	A	-0.8087
418	I	A	0.0000
419	A	A	0.0000
420	D	A	-1.0599
421	Y	A	0.1047
422	N	A	0.0000
423	Y	A	0.0000
424	K	A	-2.1122
425	L	A	0.0000
426	P	A	-2.2222
427	D	A	-3.1845
428	D	A	-2.7714
429	F	A	-1.4924
430	T	A	-0.6410
431	G	A	0.0000
432	C	A	0.0000
433	V	A	0.0000
434	I	A	0.0000
435	A	A	0.0000
436	W	A	-0.3136
437	N	A	-1.0316
438	S	A	0.0000
439	N	A	-0.9472
440	N	A	-1.2713
441	L	A	-0.0573
442	D	A	0.0000
443	S	A	-0.7401
444	K	A	-0.9992
445	V	A	0.6011
446	G	A	0.0104
447	G	A	-0.2450
448	N	A	0.0000
449	Y	A	0.3558
450	N	A	-0.6064
451	Y	A	0.0000
452	L	A	0.4309
453	Y	A	-0.1295
454	R	A	-1.3562
493	Q	A	-1.0222
494	S	A	-0.2710
495	Y	A	0.0000
496	G	A	0.0472
497	F	A	0.0000
498	Q	A	-0.6836
499	P	A	-0.6695
500	T	A	-0.1364
501	N	A	-0.0387
502	G	A	0.4065
503	V	A	1.1796
504	G	A	0.3329
505	Y	A	0.3952
506	Q	A	-0.3053
507	P	A	0.0000
508	Y	A	0.0000
509	R	A	0.0000
510	V	A	0.0000
511	V	A	0.0000
512	V	A	0.0000
513	L	A	0.0000
514	S	A	-0.0197
515	F	A	0.0000
516	E	A	0.3863
517	L	A	1.7296
518	L	A	1.6128
519	H	A	0.0675
520	A	A	0.0013
521	P	A	-0.0738
522	A	A	0.1950
523	T	A	-0.1957
524	V	A	0.0000
525	C	A	-0.1048
526	G	A	0.0000
527	P	A	0.0000
528	K	A	-2.1575
529	K	A	-2.3421
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579	P	A	-0.5609
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593	G	A	-1.1258
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602	T	A	-1.7726
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616	N	A	-1.9365
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690	Q	A	-1.6593
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737	D	A	-0.6066
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84	A	G	0.0000
85	T	G	-0.9980
86	Y	G	0.0000
87	Y	G	0.0000
88	C	G	0.0000
89	Q	G	0.0000
90	Q	G	0.0000
91	Y	G	0.0000
92	D	G	-0.9251
93	N	G	-0.2238
94	L	G	0.4112
95	P	G	0.1301
96	F	G	0.0000
97	T	G	0.3417
98	F	G	0.1323
99	G	G	0.0000
100	P	G	-0.8295
101	G	G	-0.8478
102	T	G	0.0000
103	K	G	-1.9119
104	V	G	0.0000
105	D	G	-1.3926
106	F	G	0.0807
107	K	G	-1.2785

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	-0.3859	3.799
4.5	-0.4255	3.8015
5.0	-0.4722	3.8089
5.5	-0.5171	3.8282
6.0	-0.5508	3.8688
6.5	-0.5675	3.9352
7.0	-0.5686	4.022
7.5	-0.5599	4.1197
8.0	-0.5457	4.2217
8.5	-0.5265	4.3248
9.0	-0.5012	4.4271