Project name: d740a6fa3b946c5

Chain sequence(s)	A: MSKPKIIAIATLVAVLAGYCLSGYLTLLLLRLDTGLYGWDTYYRYFSALGLPQVAPYATKIKIAGVLGFGLPVLVWAIAVVLIVKPKARALHGDARFAGAADLSKHGLFKPSGNGIVVGKFNGKLVRLSGQQFVILAAPTRSGKGVGVVIPNLLEYQESVVVLDIKQENFDLTSGWRASQGHEVFLFNPFAEDRRTHRWNPLTYVSNDPAFRVSDLMSIAAMLYPDGSDDQKFWVSQARNAFMAFALYLFENWDEELSLGFPGGAGAPTLGGIYRLSSGDGTDLKKYLKSLSERRFLSSNAKSAFANLLSQADETFASIMGTLKEPLNAWINPVLDAATSADDFVLTDLRKKKMTIYIGIQPNKLAESRLIINLLFSQIINLNTRELPKSNPELKYQCLLLMDEFTSIGKVDIIATAVAYMAGYNIRLLPIIQSMAQLDATYGKDLSRTIITNHALQILYAPREQQDANDYSEMLGYTTIKKKNVTRGRETTHSVSEERRALMLPQELKAMGNEKEVFLYEGIPHPVKCDKIRYYEDRHFTARLLPKTEVKTLTIRM; C: MSKPKIIAIATLVAVLAGYCLSGYLTLLLLRLDTGLYGWDTYYRYFSALGLPQVAPYATKIKIAGVLGFGLPVLVWAIAVVLIVKPKARALHGDARFAGAADLSKHGLFKPSGNGIVVGKFNGKLVRLSGQQFVILAAPTRSGKGVGVVIPNLLEYQESVVVLDIKQENFDLTSGWRASQGHEVFLFNPFAEDRRTHRWNPLTYVSNDPAFRVSDLMSIAAMLYPDGSDDQKFWVSQARNAFMAFALYLFENWDEELSLGFPGGAGAPTLGGIYRLSSGDGTDLKKYLKSLSERRFLSSNAKSAFANLLSQADETFASIMGTLKEPLNAWINPVLDAATSADDFVLTDLRKKKMTIYIGIQPNKLAESRLIINLLFSQIINLNTRELPKSNPELKYQCLLLMDEFTSIGKVDIIATAVAYMAGYNIRLLPIIQSMAQLDATYGKDLSRTIITNHALQILYAPREQQDANDYSEMLGYTTIKKKNVTRGRETTHSVSEERRALMLPQELKAMGNEKEVFLYEGIPHPVKCDKIRYYEDRHFTARLLPKTEVKTLTIRM; B: MSKPKIIAIATLVAVLAGYCLSGYLTLLLLRLDTGLYGWDTYYRYFSALGLPQVAPYATKIKIAGVLGFGLPVLVWAIAVVLIVKPKARALHGDARFAGAADLSKHGLFKPSGNGIVVGKFNGKLVRLSGQQFVILAAPTRSGKGVGVVIPNLLEYQESVVVLDIKQENFDLTSGWRASQGHEVFLFNPFAEDRRTHRWNPLTYVSNDPAFRVSDLMSIAAMLYPDGSDDQKFWVSQARNAFMAFALYLFENWDEELSLGFPGGAGAPTLGGIYRLSSGDGTDLKKYLKSLSERRFLSSNAKSAFANLLSQADETFASIMGTLKEPLNAWINPVLDAATSADDFVLTDLRKKKMTIYIGIQPNKLAESRLIINLLFSQIINLNTRELPKSNPELKYQCLLLMDEFTSIGKVDIIATAVAYMAGYNIRLLPIIQSMAQLDATYGKDLSRTIITNHALQILYAPREQQDANDYSEMLGYTTIKKKNVTRGRETTHSVSEERRALMLPQELKAMGNEKEVFLYEGIPHPVKCDKIRYYEDRHFTARLLPKTEVKTLTIRM; E: MSKPKIIAIATLVAVLAGYCLSGYLTLLLLRLDTGLYGWDTYYRYFSALGLPQVAPYATKIKIAGVLGFGLPVLVWAIAVVLIVKPKARALHGDARFAGAADLSKHGLFKPSGNGIVVGKFNGKLVRLSGQQFVILAAPTRSGKGVGVVIPNLLEYQESVVVLDIKQENFDLTSGWRASQGHEVFLFNPFAEDRRTHRWNPLTYVSNDPAFRVSDLMSIAAMLYPDGSDDQKFWVSQARNAFMAFALYLFENWDEELSLGFPGGAGAPTLGGIYRLSSGDGTDLKKYLKSLSERRFLSSNAKSAFANLLSQADETFASIMGTLKEPLNAWINPVLDAATSADDFVLTDLRKKKMTIYIGIQPNKLAESRLIINLLFSQIINLNTRELPKSNPELKYQCLLLMDEFTSIGKVDIIATAVAYMAGYNIRLLPIIQSMAQLDATYGKDLSRTIITNHALQILYAPREQQDANDYSEMLGYTTIKKKNVTRGRETTHSVSEERRALMLPQELKAMGNEKEVFLYEGIPHPVKCDKIRYYEDRHFTARLLPKTEVKTLTIRM; D: MSKPKIIAIATLVAVLAGYCLSGYLTLLLLRLDTGLYGWDTYYRYFSALGLPQVAPYATKIKIAGVLGFGLPVLVWAIAVVLIVKPKARALHGDARFAGAADLSKHGLFKPSGNGIVVGKFNGKLVRLSGQQFVILAAPTRSGKGVGVVIPNLLEYQESVVVLDIKQENFDLTSGWRASQGHEVFLFNPFAEDRRTHRWNPLTYVSNDPAFRVSDLMSIAAMLYPDGSDDQKFWVSQARNAFMAFALYLFENWDEELSLGFPGGAGAPTLGGIYRLSSGDGTDLKKYLKSLSERRFLSSNAKSAFANLLSQADETFASIMGTLKEPLNAWINPVLDAATSADDFVLTDLRKKKMTIYIGIQPNKLAESRLIINLLFSQIINLNTRELPKSNPELKYQCLLLMDEFTSIGKVDIIATAVAYMAGYNIRLLPIIQSMAQLDATYGKDLSRTIITNHALQILYAPREQQDANDYSEMLGYTTIKKKNVTRGRETTHSVSEERRALMLPQELKAMGNEKEVFLYEGIPHPVKCDKIRYYEDRHFTARLLPKTEVKTLTIRM; F: MSKPKIIAIATLVAVLAGYCLSGYLTLLLLRLDTGLYGWDTYYRYFSALGLPQVAPYATKIKIAGVLGFGLPVLVWAIAVVLIVKPKARALHGDARFAGAADLSKHGLFKPSGNGIVVGKFNGKLVRLSGQQFVILAAPTRSGKGVGVVIPNLLEYQESVVVLDIKQENFDLTSGWRASQGHEVFLFNPFAEDRRTHRWNPLTYVSNDPAFRVSDLMSIAAMLYPDGSDDQKFWVSQARNAFMAFALYLFENWDEELSLGFPGGAGAPTLGGIYRLSSGDGTDLKKYLKSLSERRFLSSNAKSAFANLLSQADETFASIMGTLKEPLNAWINPVLDAATSADDFVLTDLRKKKMTIYIGIQPNKLAESRLIINLLFSQIINLNTRELPKSNPELKYQCLLLMDEFTSIGKVDIIATAVAYMAGYNIRLLPIIQSMAQLDATYGKDLSRTIITNHALQILYAPREQQDANDYSEMLGYTTIKKKNVTRGRETTHSVSEERRALMLPQELKAMGNEKEVFLYEGIPHPVKCDKIRYYEDRHFTARLLPKTEVKTLTIRM
Selected Chain(s)	A,B,C,D,E,F
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all 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.  (00:00:31)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:32)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (02:10:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d740a6fa3b946c5/tmp/folded.pdb                (02:10:03)
[INFO]       Main:     Simulation completed successfully.                                          (03:17:50)

• Minimal score value: -3.7587
• Maximal score value: 4.1699
• Average score: -0.406
• Total score value: -1356.904

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	0.3591
2	S	A	-0.7160
3	K	A	-1.0058
4	P	A	-0.8745
5	K	A	-1.2889
6	I	A	0.2734
7	I	A	0.9331
8	A	A	0.5887
9	I	A	1.6630
10	A	A	2.2538
11	T	A	2.3973
12	L	A	3.5412
13	V	A	3.6358
14	A	A	3.6319
15	V	A	3.6585
16	L	A	3.0134
17	A	A	2.2364
18	G	A	0.0000
19	Y	A	1.7684
20	C	A	1.2846
21	L	A	1.3963
22	S	A	0.0000
23	G	A	0.0000
24	Y	A	1.6930
25	L	A	1.2377
26	T	A	0.0000
27	L	A	0.0000
28	L	A	-0.0081
29	L	A	0.3736
30	L	A	-0.4566
31	R	A	-1.6639
32	L	A	-0.6638
33	D	A	-1.5041
34	T	A	-0.3314
35	G	A	-0.0888
36	L	A	1.2574
37	Y	A	1.1975
38	G	A	0.5728
39	W	A	0.7096
40	D	A	-0.7982
41	T	A	0.0000
42	Y	A	0.0000
43	Y	A	0.5448
44	R	A	-1.0488
45	Y	A	0.1364
46	F	A	0.7459
47	S	A	0.2991
48	A	A	0.2184
49	L	A	0.2950
50	G	A	0.0581
51	L	A	0.2708
52	P	A	-0.3182
53	Q	A	-0.8259
54	V	A	0.3270
55	A	A	0.0352
56	P	A	-0.0077
57	Y	A	0.5467
58	A	A	0.3274
59	T	A	-0.1152
60	K	A	-0.0810
61	I	A	0.0000
62	K	A	0.2817
63	I	A	1.9335
64	A	A	0.0000
65	G	A	0.0000
66	V	A	2.6539
67	L	A	2.4975
68	G	A	0.0000
69	F	A	2.9256
70	G	A	2.6570
71	L	A	2.9010
72	P	A	3.3885
73	V	A	3.8974
74	L	A	3.9346
75	V	A	4.0216
76	W	A	3.8712
77	A	A	3.2836
78	I	A	4.0721
79	A	A	3.0000
80	V	A	2.5678
81	V	A	2.8804
82	L	A	2.4223
83	I	A	1.5076
84	V	A	0.9953
85	K	A	-0.6791
86	P	A	-1.3835
87	K	A	-2.2391
88	A	A	-1.8060
89	R	A	-2.1843
90	A	A	-1.6738
91	L	A	0.0000
92	H	A	-1.5120
93	G	A	0.0000
94	D	A	-2.3907
95	A	A	-1.2957
96	R	A	-1.3073
97	F	A	-0.3397
98	A	A	0.0000
99	G	A	-0.4612
100	A	A	-0.6226
101	A	A	-0.7067
102	D	A	-0.9794
103	L	A	0.0000
104	S	A	-1.5596
105	K	A	-2.1839
106	H	A	-1.8545
107	G	A	-1.7377
108	L	A	0.0000
109	F	A	-1.4378
110	K	A	-2.1029
111	P	A	-1.2288
112	S	A	-1.0381
113	G	A	-0.8087
114	N	A	-0.8060
115	G	A	0.0000
116	I	A	0.0000
117	V	A	0.0000
118	V	A	0.0000
119	G	A	0.0000
120	K	A	-1.5144
121	F	A	-1.4399
122	N	A	-2.0145
123	G	A	-1.8730
124	K	A	-2.2455
125	L	A	-1.2414
126	V	A	0.0000
127	R	A	-0.8384
128	L	A	0.0000
129	S	A	-0.8915
130	G	A	-0.6584
131	Q	A	-1.0798
132	Q	A	-0.9190
133	F	A	0.0000
134	V	A	0.0000
135	I	A	0.0000
136	L	A	0.0000
137	A	A	0.0000
138	A	A	0.0000
139	P	A	0.0000
140	T	A	0.0000
141	R	A	-1.6385
142	S	A	0.0000
143	G	A	-1.0005
144	K	A	-0.4628
145	G	A	-0.3904
146	V	A	0.2856
147	G	A	0.0000
148	V	A	0.0000
149	V	A	0.0000
150	I	A	0.0000
151	P	A	0.0000
152	N	A	0.0000
153	L	A	0.0000
154	L	A	0.0000
155	E	A	-0.6199
156	Y	A	0.0000
157	Q	A	-1.2633
158	E	A	-1.2719
159	S	A	0.0000
160	V	A	0.0000
161	V	A	0.0000
162	V	A	0.0000
163	L	A	0.0000
164	D	A	0.0000
165	I	A	0.0000
166	K	A	-1.3456
167	Q	A	-1.2753
168	E	A	-1.5724
169	N	A	0.0000
170	F	A	0.0000
171	D	A	-2.4625
172	L	A	-0.9219
173	T	A	0.0000
174	S	A	0.0000
175	G	A	-0.9928
176	W	A	-0.1350
177	R	A	0.0000
178	A	A	-0.9674
179	S	A	-0.6020
180	Q	A	-1.0761
181	G	A	-1.4390
182	H	A	0.0000
183	E	A	-2.1381
184	V	A	0.0000
185	F	A	0.0000
186	L	A	0.0000
187	F	A	0.0000
188	N	A	0.0000
189	P	A	0.0000
190	F	A	0.0000
191	A	A	0.0000
192	E	A	-2.3327
193	D	A	-2.8839
194	R	A	-2.4845
195	R	A	-2.6084
196	T	A	0.0000
197	H	A	0.0000
198	R	A	-0.8397
199	W	A	0.0000
200	N	A	0.0000
201	P	A	0.0000
202	L	A	0.0000
203	T	A	-0.1119
204	Y	A	0.0186
205	V	A	0.0000
206	S	A	-0.8794
207	N	A	-1.7016
208	D	A	-1.2193
209	P	A	-0.7010
210	A	A	0.0000
211	F	A	-0.4544
212	R	A	0.0000
213	V	A	0.0000
214	S	A	0.0000
215	D	A	-0.2564
216	L	A	0.0000
217	M	A	-0.0583
218	S	A	-0.2234
219	I	A	0.0000
220	A	A	0.0000
221	A	A	-0.4118
222	M	A	-0.2909
223	L	A	0.0000
224	Y	A	0.0000
225	P	A	-1.2037
226	D	A	-2.3069
227	G	A	-2.1516
228	S	A	-1.9594
229	D	A	-2.4256
230	D	A	-2.4365
231	Q	A	-1.9352
232	K	A	-1.6580
233	F	A	-0.3387
234	W	A	-0.3146
235	V	A	-0.7180
236	S	A	0.0000
237	Q	A	0.0000
238	A	A	0.0000
239	R	A	-0.1716
240	N	A	-0.2566
241	A	A	0.0000
242	F	A	0.0000
243	M	A	0.0000
244	A	A	0.0000
245	F	A	0.0000
246	A	A	0.0000
247	L	A	0.0000
248	Y	A	0.0000
249	L	A	-0.0277
250	F	A	0.0000
251	E	A	-0.4954
252	N	A	-0.6024
253	W	A	0.1519
254	D	A	-0.6398
255	E	A	-0.1571
256	E	A	0.6551
257	L	A	1.4173
258	S	A	0.7391
259	L	A	1.3745
260	G	A	1.0450
261	F	A	1.9558
262	P	A	0.5868
263	G	A	-0.0582
264	G	A	0.1118
265	A	A	-0.0512
266	G	A	-0.1498
267	A	A	-0.1378
268	P	A	0.0000
269	T	A	-0.2588
270	L	A	0.0000
271	G	A	0.0000
272	G	A	-0.6482
273	I	A	0.0000
274	Y	A	-0.9310
275	R	A	-1.9931
276	L	A	-0.9946
277	S	A	0.0000
278	S	A	-1.1792
279	G	A	-1.8415
280	D	A	-2.4752
281	G	A	-1.8107
282	T	A	-1.7709
283	D	A	-2.3119
284	L	A	-1.6537
285	K	A	-1.7779
286	K	A	-2.4438
287	Y	A	-1.7756
288	L	A	0.0000
289	K	A	-2.1696
290	S	A	-1.6779
291	L	A	0.0000
292	S	A	-2.1936
293	E	A	-3.0586
294	R	A	-2.7111
295	R	A	-2.6703
296	F	A	-1.4221
297	L	A	0.0000
298	S	A	-0.9568
299	S	A	-0.8791
300	N	A	-0.8229
301	A	A	0.0000
302	K	A	-2.1591
303	S	A	-1.1657
304	A	A	0.0000
305	F	A	0.0000
306	A	A	-0.7711
307	N	A	-0.3746
308	L	A	0.0000
309	L	A	-0.6641
310	S	A	-0.9616
311	Q	A	0.0000
312	A	A	-1.9722
313	D	A	-2.7487
314	E	A	-2.5226
315	T	A	0.0000
316	F	A	0.0000
317	A	A	-1.1274
318	S	A	-0.6074
319	I	A	0.0000
320	M	A	0.0000
321	G	A	0.0000
322	T	A	-0.4316
323	L	A	0.0000
324	K	A	0.0000
325	E	A	-1.5891
326	P	A	-0.7662
327	L	A	0.0000
328	N	A	-0.6022
329	A	A	-0.3280
330	W	A	0.0000
331	I	A	-0.1162
332	N	A	0.0000
333	P	A	-0.1258
334	V	A	0.0000
335	L	A	0.0000
336	D	A	-0.3819
337	A	A	-0.4424
338	A	A	0.0000
339	T	A	0.0000
340	S	A	-0.3668
341	A	A	-0.5353
342	D	A	-0.6815
343	D	A	-0.6162
344	F	A	0.0000
345	V	A	0.3975
346	L	A	0.0000
347	T	A	-0.2365
348	D	A	-1.0169
349	L	A	0.0000
350	R	A	0.0000
351	K	A	-2.8493
352	K	A	-2.8247
353	K	A	-2.2799
354	M	A	0.0000
355	T	A	0.0000
356	I	A	0.0000
357	Y	A	0.0000
358	I	A	0.0000
359	G	A	0.0000
360	I	A	0.0000
361	Q	A	-0.8332
362	P	A	0.0000
363	N	A	-0.5024
364	K	A	0.0000
365	L	A	0.0000
366	A	A	-0.7598
367	E	A	-1.0094
368	S	A	0.0000
369	R	A	-2.0489
370	L	A	-0.7197
371	I	A	0.0000
372	I	A	0.0000
373	N	A	0.0000
374	L	A	0.0000
375	L	A	0.0000
376	F	A	0.0000
377	S	A	-0.2263
378	Q	A	0.0000
379	I	A	0.0000
380	I	A	0.0000
381	N	A	-0.4371
382	L	A	-0.3502
383	N	A	0.0000
384	T	A	0.0000
385	R	A	-1.4514
386	E	A	-1.7508
387	L	A	-1.4528
388	P	A	-1.9703
389	K	A	-2.3754
390	S	A	-1.5566
391	N	A	-1.8756
392	P	A	-1.9486
393	E	A	-2.7751
394	L	A	0.0000
395	K	A	-2.9597
396	Y	A	-1.7333
397	Q	A	0.0000
398	C	A	0.0000
399	L	A	0.0000
400	L	A	0.0000
401	L	A	0.0000
402	M	A	0.0000
403	D	A	-0.3457
404	E	A	0.0000
405	F	A	0.0000
406	T	A	-0.3756
407	S	A	-0.4834
408	I	A	0.0000
409	G	A	-1.2205
410	K	A	-1.8363
411	V	A	0.0000
412	D	A	-1.6339
413	I	A	-0.6542
414	I	A	0.0000
415	A	A	0.0000
416	T	A	-0.3058
417	A	A	0.0000
418	V	A	0.0000
419	A	A	-0.2396
420	Y	A	0.0000
421	M	A	0.0000
422	A	A	-0.6175
423	G	A	-0.9049
424	Y	A	0.0000
425	N	A	-0.5037
426	I	A	0.0000
427	R	A	0.0000
428	L	A	0.0000
429	L	A	0.0000
430	P	A	0.0000
431	I	A	0.0000
432	I	A	0.0000
433	Q	A	0.0000
434	S	A	0.0000
435	M	A	-0.5254
436	A	A	-0.9779
437	Q	A	0.0000
438	L	A	0.0000
439	D	A	-1.2881
440	A	A	-1.1137
441	T	A	-0.7693
442	Y	A	0.0000
443	G	A	-1.6505
444	K	A	-2.5432
445	D	A	-2.3065
446	L	A	-1.0183
447	S	A	0.0000
448	R	A	-1.1420
449	T	A	0.0000
450	I	A	0.0000
451	I	A	-0.0157
452	T	A	0.0000
453	N	A	0.0000
454	H	A	0.0000
455	A	A	0.0000
456	L	A	0.0000
457	Q	A	0.0000
458	I	A	0.0000
459	L	A	0.0000
460	Y	A	0.0000
461	A	A	0.0000
462	P	A	0.0000
463	R	A	-0.6074
464	E	A	-0.8124
465	Q	A	-1.3375
466	Q	A	-1.8111
467	D	A	0.0000
468	A	A	0.0000
469	N	A	-1.3437
470	D	A	-1.5253
471	Y	A	0.0000
472	S	A	0.0000
473	E	A	-0.9906
474	M	A	-0.5906
475	L	A	0.0000
476	G	A	0.0000
477	Y	A	-0.6911
478	T	A	0.0000
479	T	A	0.0000
480	I	A	-1.5938
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393	E	F	-2.7675
394	L	F	0.0000
395	K	F	-2.8975
396	Y	F	-1.6885
397	Q	F	0.0000
398	C	F	0.0000
399	L	F	0.0000
400	L	F	0.0000
401	L	F	0.0000
402	M	F	0.0000
403	D	F	-0.2804
404	E	F	0.0000
405	F	F	0.0000
406	T	F	-0.4539
407	S	F	-0.4709
408	I	F	0.0000
409	G	F	-1.3517
410	K	F	-2.2730
411	V	F	0.0000
412	D	F	-2.1280
413	I	F	-0.9127
414	I	F	0.0000
415	A	F	0.0000
416	T	F	-0.3942
417	A	F	0.0000
418	V	F	0.0000
419	A	F	0.0000
420	Y	F	0.0000
421	M	F	0.0000
422	A	F	0.0000
423	G	F	-0.7456
424	Y	F	0.0000
425	N	F	-0.4458
426	I	F	0.0000
427	R	F	0.0000
428	L	F	0.0000
429	L	F	0.0000
430	P	F	0.0000
431	I	F	0.0000
432	I	F	0.0000
433	Q	F	0.0000
434	S	F	0.0000
435	M	F	0.0000
436	A	F	0.0000
437	Q	F	0.0000
438	L	F	0.0000
439	D	F	-1.3488
440	A	F	-1.2829
441	T	F	-0.9213
442	Y	F	0.0000
443	G	F	-1.6466
444	K	F	-2.4595
445	D	F	-2.0431
446	L	F	-0.8850
447	S	F	0.0000
448	R	F	-1.1512
449	T	F	0.0000
450	I	F	0.0000
451	I	F	-0.0352
452	T	F	0.0000
453	N	F	0.0000
454	H	F	0.0000
455	A	F	0.0000
456	L	F	0.0000
457	Q	F	0.0000
458	I	F	0.0000
459	L	F	0.0000
460	Y	F	0.0000
461	A	F	0.0000
462	P	F	0.0000
463	R	F	-0.4959
464	E	F	-0.6631
465	Q	F	-1.0723
466	Q	F	-1.2503
467	D	F	0.0000
468	A	F	0.0000
469	N	F	-1.1337
470	D	F	-1.3219
471	Y	F	0.0000
472	S	F	0.0000
473	E	F	-0.9747
474	M	F	-0.6125
475	L	F	0.0000
476	G	F	0.0000
477	Y	F	-0.7936
478	T	F	-1.5101
479	T	F	-1.5848
480	I	F	-1.6000
481	K	F	-2.4321
482	K	F	-2.1504
483	K	F	-2.1753
484	N	F	-1.5177
485	V	F	-1.1320
486	T	F	-1.6971
487	R	F	-2.6876
488	G	F	-2.7222
489	R	F	-2.9665
490	E	F	-2.9172
491	T	F	-2.4207
492	T	F	-2.2337
493	H	F	-1.6934
494	S	F	-1.2958
495	V	F	-1.5200
496	S	F	-1.5595
497	E	F	-2.1444
498	E	F	-2.0147
499	R	F	-2.5370
500	R	F	0.0000
501	A	F	0.0000
502	L	F	0.0000
503	M	F	0.0000
504	L	F	-0.1423
505	P	F	-0.6476
506	Q	F	-0.7239
507	E	F	-0.6484
508	L	F	0.0000
509	K	F	-0.6595
510	A	F	-0.4655
511	M	F	-0.7345
512	G	F	-1.0989
513	N	F	-1.9014
514	E	F	-2.6450
515	K	F	-2.1322
516	E	F	0.0000
517	V	F	0.0000
518	F	F	0.0000
519	L	F	0.0235
520	Y	F	-0.1017
521	E	F	-0.7457
522	G	F	-0.9696
523	I	F	0.0000
524	P	F	-0.5740
525	H	F	-0.7880
526	P	F	0.0000
527	V	F	0.0000
528	K	F	-1.1482
529	C	F	0.0000
530	D	F	-2.4308
531	K	F	0.0000
532	I	F	0.0000
533	R	F	-1.1174
534	Y	F	-0.6137
535	Y	F	-0.3751
536	E	F	-2.1424
537	D	F	-2.0284
538	R	F	-2.4845
539	H	F	-1.5688
540	F	F	0.0000
541	T	F	-0.7823
542	A	F	-0.4208
543	R	F	-0.2272
544	L	F	0.3871
545	L	F	0.0580
546	P	F	-1.1569
547	K	F	-2.4345
548	T	F	-2.0574
549	E	F	-2.7483
550	V	F	0.0000
551	K	F	-2.2008
552	T	F	-1.6891
553	L	F	-1.0520
554	T	F	-0.5343
555	I	F	-0.3996
556	R	F	-1.1984
557	M	F	0.1897

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	-0.3637	6.0111
4.5	-0.4069	5.9938
5.0	-0.4554	5.9702
5.5	-0.4989	5.9443
6.0	-0.5272	5.9201
6.5	-0.5338	5.9017
7.0	-0.5207	5.8911
7.5	-0.4945	5.8866
8.0	-0.4604	5.8849
8.5	-0.4196	5.8844
9.0	-0.3716	5.8842