Project name: 297563eba0e8f7c

Chain sequence(s)	A: MKKDEKIGLTGRTIYTRSLAASIPASVEQETPGLRRSSRGTPSTKVITPASATRKSERLAPSPASVSKKSGGIVKNSTPSSLRRSNRGKTEVSLQSSKGSDNSIRKGDTSPDIEQRKDSVEESTDKIKPIMSARSYRALFRGKLKESEALVDASPNEEELVVVGCSRRIPAGNDDVQGKTDCPPPADAGSKRLPVDETSLDKGTDFPLKSVTETEKIVLDASPIVETGDDSVIGSPSENLETQKLQDGKTDCSPPANAESKTLPVGETSLEKEYPQKFQDDNTDCLPPANAESKRLPVGETSLEKDTDFPLKSTTETGKMVLYASPIVETRDDSVICSPSTNLETQKLLVSKTGLETDIVLPLKRKRDTAEIELDACATVANGDDHVMSSDGVIPSPSGCKNDNRPEMCNTCKKRQKVNGDCQNRSVCSCIVQPVEESDNVTQDMKETGPVTSREYEENGQIQHGKSSDPKFYSSVYPEYWVPVQLSDVQLEQYCQTLFSKSLSLSSLSKIDLGALEETLNSVRKTCDHPYVMDASLKQLLTKNLELHEILDVEIKASGKLHLLDKMLTHIKKNGLKAVVFYQATQTPEGLLLGNILEDFVGQRFGPKSYEHGIYSSKKNSAINNFNKESQCCVLLLETRACSQTIKLLRADAFILFGSSLNPSHDVKHVEKIKIESCSERTKIFRLYSVCTVEEKALILARQNKRQNKAVENLNRSLTHALLMWGASYLFDKLDHFHSSETPDSGVSFEQSIMDGVIHEFSSILSSKGGEENEVKLCLLLEAKHAQGTYSSDSTLFGEDHIKLSDEESPNIFWSKLLGGKNPMWKYPSDTPQRNRKRVQYFEGSEASPKTGDGGNAKKRKKASDDVTDPRVTDPPVDDDERKASGKDHMGALESPKVITLQSSCKSSGTDGTLDGNDAFGLYSMGSHISGIPEDMLASQDWGKIPDESQRRLHTVLKPKMAKLCQVLHLSDACTSMVGNFLEYVIENHRIYEEPATTFQAFQIALSWIAALLVKQILSHKESLVRANSELAFKCSRVEVDYIYSILSCMKSLFLEHTQGLQFDCFGTNSKQSVVSTKLVNESLSGATVRDEKINTKSMRNSSEDEECMTEKRCSHYSTATRDIEKTISGIKKKYKKQVQKLVQEHEEKKMELLNMYADKKQKLETSKSVEAAVIRITCSRTSTQVGDLKLLDHNYERKFDEIKSEKNECLKSLEQMHDVAKKKLAEDEACWINRIKSWAAKLKVCVPIQSGNNKHFSGSSNISQNAPDVQICNNANVEATYADTNCMASKVNQVPEAENTLGTMSGGSTQQVHEMVDVRNDETMDVSALSREQLTKSQSNEHASITVPEILIPADCQEEFAALNVHLSEDQNCDRITSAASDEDVSSRVPEVSQSLENLSASPEFSLNREEALVTTENRRTSHVGFDTDNILDQQNREDCSLDQEIPDELAMPVQHLASVVETRGAAESDQYGQDICPMPSSLAGKQPDPAANTESENLEEAIEPQSAGSETVETTDFAASHQGDQVTCPLLSSPTGNQPAPEANIEGQNINTSAEPHVAGPDAVESGDYAVIDQETMGAQDACSLPSGSVGTQSDLGANIEGQNVTTVAQLPTDGSDAVVTGGSPVSDQCAQDASPMPLSSPGNHPDTAVNIEGLDNTSVAEPHISGSDACEMEISEPGPQVERSTFANLFHEGGVEHSAGVTALVPSLLNNGTEQIAVQPVPQIPFPVFNDPFLHELEKLRRESENSKKTFEEKKSILKAELERKMAEVQAEFRRKFHEVEAEHNTRTTKIEKDKNLVIMNKLLANAFLSKCTDKKVSPSGAPRGKIQQLAQRAAQVSALRNYIAPQQLQASSFPAPALVSAPLQLQQSSFPAPGPAPLQPQASSFPSSVSRPSALLLNFAVCPMPQPRQPLISNIAPTPSVTPATNPGLRSPAPHLNSYRPSSSTPVATATPTSSVPPQALTYSAVSIQQQQEQQPQQSLSSGLQSNNEVVCLSDDE
Selected Chain(s)	A
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]                                                (00:00:01)
[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             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:24)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:25)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:23:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/297563eba0e8f7c/tmp/folded.pdb                (00:23:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:36:33)

• Minimal score value: -5.3844
• Maximal score value: 3.8075
• Average score: -0.846
• Total score value: -1692.9264

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	-1.2555
2	K	A	-3.1708
3	K	A	-4.0460
4	D	A	-4.4132
5	E	A	-4.0844
6	K	A	-2.9709
7	I	A	0.1334
8	G	A	0.6107
9	L	A	1.1877
10	T	A	-0.6734
11	G	A	-1.1610
12	R	A	-1.4130
13	T	A	0.1256
14	I	A	1.7779
15	Y	A	1.4891
16	T	A	0.2230
17	R	A	-1.0480
18	S	A	-0.1185
19	L	A	1.0744
20	A	A	0.5495
21	A	A	0.6801
22	S	A	0.7852
23	I	A	1.7844
24	P	A	0.8240
25	A	A	0.6271
26	S	A	0.2477
27	V	A	0.4754
28	E	A	-2.0226
29	Q	A	-2.8132
30	E	A	-3.0241
31	T	A	-1.6368
32	P	A	-0.9516
33	G	A	-0.3828
34	L	A	-0.0273
35	R	A	-2.2900
36	R	A	-3.2051
37	S	A	-2.7240
38	S	A	-2.0918
39	R	A	-2.5249
40	G	A	-1.6598
41	T	A	-0.8541
42	P	A	-0.5096
43	S	A	-0.7783
44	T	A	-0.7040
45	K	A	-0.4287
46	V	A	1.7624
47	I	A	2.4184
48	T	A	1.1003
49	P	A	0.1122
50	A	A	-0.2044
51	S	A	-0.2368
52	A	A	-0.4613
53	T	A	-1.3247
54	R	A	-3.0624
55	K	A	-3.2605
56	S	A	-2.9003
57	E	A	-3.1813
58	R	A	-2.1398
59	L	A	0.2905
60	A	A	0.3232
61	P	A	0.0040
62	S	A	-0.4475
63	P	A	-0.4389
64	A	A	0.1309
65	S	A	0.5564
66	V	A	1.2296
67	S	A	-0.4487
68	K	A	-2.4326
69	K	A	-2.8892
70	S	A	-1.7513
71	G	A	-0.7620
72	G	A	0.8127
73	I	A	2.2752
74	V	A	1.6859
75	K	A	-1.2301
76	N	A	-1.9718
77	S	A	-1.4290
78	T	A	-0.6305
79	P	A	-0.4845
80	S	A	-0.1597
81	S	A	-0.0194
82	L	A	-0.0241
83	R	A	-1.9328
84	R	A	-2.7927
85	S	A	-2.4994
86	N	A	-2.7762
87	R	A	-3.1571
88	G	A	-2.5827
89	K	A	-2.6116
90	T	A	-1.4583
91	E	A	-1.5676
92	V	A	1.0869
93	S	A	0.8527
94	L	A	1.1062
95	Q	A	-0.5429
96	S	A	-0.9017
97	S	A	-1.4550
98	K	A	-2.1495
99	G	A	-1.9384
100	S	A	-2.0202
101	D	A	-2.6426
102	N	A	-1.8877
103	S	A	-0.7039
104	I	A	0.3449
105	R	A	-1.7251
106	K	A	-2.8291
107	G	A	-2.7138
108	D	A	-2.4530
109	T	A	-1.1580
110	S	A	-1.1155
111	P	A	-0.8669
112	D	A	-1.3701
113	I	A	-0.0084
114	E	A	-2.1770
115	Q	A	-3.0319
116	R	A	-4.0962
117	K	A	-3.8162
118	D	A	-2.8221
119	S	A	-1.5367
120	V	A	0.0620
121	E	A	-2.1290
122	E	A	-2.6800
123	S	A	-2.1345
124	T	A	-2.1336
125	D	A	-2.4427
126	K	A	-2.0522
127	I	A	0.1561
128	K	A	-0.5422
129	P	A	0.7413
130	I	A	2.0782
131	M	A	1.5250
132	S	A	0.2345
133	A	A	-0.5309
134	R	A	-1.8107
135	S	A	-0.4598
136	Y	A	0.5021
137	R	A	-1.3159
138	A	A	-0.1872
139	L	A	1.5220
140	F	A	1.2266
141	R	A	-1.1458
142	G	A	-1.2379
143	K	A	-1.8642
144	L	A	-1.1550
145	K	A	-2.5836
146	E	A	-2.9602
147	S	A	-1.9911
148	E	A	-2.2029
149	A	A	0.0349
150	L	A	1.7477
151	V	A	1.7401
152	D	A	-0.6325
153	A	A	-0.6807
154	S	A	-0.9763
155	P	A	-1.3353
156	N	A	-3.0425
157	E	A	-4.0899
158	E	A	-3.6261
159	E	A	-2.1610
160	L	A	1.5063
161	V	A	3.4549
162	V	A	3.8075
163	V	A	2.8941
164	G	A	1.4544
165	C	A	0.4290
166	S	A	-1.2256
167	R	A	-2.3635
168	R	A	-1.9486
169	I	A	0.6269
170	P	A	0.4090
171	A	A	-0.1251
172	G	A	-1.5838
173	N	A	-2.8886
174	D	A	-3.0874
175	D	A	-2.2809
176	V	A	-0.2637
177	Q	A	-1.4367
178	G	A	-1.7654
179	K	A	-2.6347
180	T	A	-1.9788
181	D	A	-1.8947
182	C	A	-0.4261
183	P	A	-0.4710
184	P	A	-0.5184
185	P	A	-0.7670
186	A	A	-1.0736
187	D	A	-1.9025
188	A	A	-1.1012
189	G	A	-1.3283
190	S	A	-1.4847
191	K	A	-2.5522
192	R	A	-2.0723
193	L	A	0.1208
194	P	A	0.1923
195	V	A	0.5590
196	D	A	-1.5680
197	E	A	-2.4125
198	T	A	-1.2252
199	S	A	-0.1356
200	L	A	0.1586
201	D	A	-2.0135
202	K	A	-2.5128
203	G	A	-1.6942
204	T	A	-1.1304
205	D	A	-0.8389
206	F	A	1.0074
207	P	A	0.4490
208	L	A	0.5381
209	K	A	-0.4824
210	S	A	0.1210
211	V	A	0.8417
212	T	A	-0.1536
213	E	A	-2.0734
214	T	A	-2.1611
215	E	A	-2.4305
216	K	A	-1.0466
217	I	A	1.7794
218	V	A	2.3947
219	L	A	1.8638
220	D	A	-0.3004
221	A	A	-0.0578
222	S	A	0.2217
223	P	A	0.7573
224	I	A	2.2062
225	V	A	1.7774
226	E	A	-0.6045
227	T	A	-0.9574
228	G	A	-2.2897
229	D	A	-3.0538
230	D	A	-2.5899
231	S	A	-0.2002
232	V	A	2.2041
233	I	A	2.5744
234	G	A	0.7048
235	S	A	-0.3889
236	P	A	-1.0433
237	S	A	-1.4411
238	E	A	-2.2704
239	N	A	-1.7634
240	L	A	-0.7145
241	E	A	-1.9139
242	T	A	-1.9956
243	Q	A	-2.1748
244	K	A	-1.8915
245	L	A	-0.5325
246	Q	A	-1.9584
247	D	A	-2.7406
248	G	A	-2.5435
249	K	A	-2.7159
250	T	A	-1.5953
251	D	A	-2.0645
252	C	A	-0.4821
253	S	A	-0.5388
254	P	A	-0.3153
255	P	A	-0.5855
256	A	A	-0.7180
257	N	A	-1.6956
258	A	A	-1.7613
259	E	A	-2.6278
260	S	A	-2.0114
261	K	A	-1.9595
262	T	A	-0.2291
263	L	A	1.4571
264	P	A	1.2426
265	V	A	1.3389
266	G	A	-0.4929
267	E	A	-1.6000
268	T	A	-1.1091
269	S	A	-0.6010
270	L	A	-0.4096
271	E	A	-1.1988
272	K	A	-1.6417
273	E	A	-2.3034
274	Y	A	-0.5777
275	P	A	-0.7522
276	Q	A	-1.4603
277	K	A	-1.6370
278	F	A	-0.4394
279	Q	A	-2.0833
280	D	A	-3.3618
281	D	A	-3.5879
282	N	A	-2.9282
283	T	A	-1.7693
284	D	A	-1.6417
285	C	A	0.4640
286	L	A	1.3596
287	P	A	0.6882
288	P	A	-0.1791
289	A	A	-0.8201
290	N	A	-2.2179
291	A	A	-2.5977
292	E	A	-3.7373
293	S	A	-3.3559
294	K	A	-3.3963
295	R	A	-2.0829
296	L	A	0.4028
297	P	A	0.6194
298	V	A	1.0704
299	G	A	-0.2412
300	E	A	-1.5893
301	T	A	-0.8839
302	S	A	-0.1905
303	L	A	-0.0248
304	E	A	-2.5024
305	K	A	-3.2885
306	D	A	-3.2810
307	T	A	-1.8824
308	D	A	-1.1668
309	F	A	1.0591
310	P	A	0.9315
311	L	A	1.2228
312	K	A	0.0595
313	S	A	0.1291
314	T	A	-0.6069
315	T	A	-1.4607
316	E	A	-2.1173
317	T	A	-1.3366
318	G	A	-1.4094
319	K	A	-1.0482
320	M	A	1.1482
321	V	A	2.8278
322	L	A	3.1298
323	Y	A	2.3478
324	A	A	0.7363
325	S	A	0.2922
326	P	A	0.8312
327	I	A	2.2223
328	V	A	1.3050
329	E	A	-0.9897
330	T	A	-2.0134
331	R	A	-3.5785
332	D	A	-3.6977
333	D	A	-2.7455
334	S	A	-0.0657
335	V	A	2.2375
336	I	A	2.8846
337	C	A	1.3306
338	S	A	-0.3939
339	P	A	-0.5643
340	S	A	-0.2978
341	T	A	-0.3212
342	N	A	-0.8229
343	L	A	0.1242
344	E	A	-1.6243
345	T	A	-1.5784
346	Q	A	-2.1608
347	K	A	-0.9201
348	L	A	1.5591
349	L	A	2.6287
350	V	A	2.2734
351	S	A	0.3587
352	K	A	-1.1738
353	T	A	-0.8425
354	G	A	-0.7210
355	L	A	-0.0773
356	E	A	-1.3957
357	T	A	-0.6252
358	D	A	-0.3465
359	I	A	2.1801
360	V	A	3.0977
361	L	A	2.8984
362	P	A	1.7150
363	L	A	0.4600
364	K	A	-2.3743
365	R	A	-3.8020
366	K	A	-4.2996
367	R	A	-4.1773
368	D	A	-3.5066
369	T	A	-1.9228
370	A	A	-0.9767
371	E	A	-1.1705
372	I	A	0.4231
373	E	A	-1.1137
374	L	A	0.2007
375	D	A	-1.0431
376	A	A	-0.3875
377	C	A	0.6163
378	A	A	0.7294
379	T	A	0.8379
380	V	A	1.5705
381	A	A	0.2768
382	N	A	-1.8241
383	G	A	-2.5220
384	D	A	-3.3473
385	D	A	-3.0974
386	H	A	-1.2881
387	V	A	1.2317
388	M	A	1.5008
389	S	A	0.0896
390	S	A	-0.8961
391	D	A	-1.8330
392	G	A	-0.1735
393	V	A	2.1707
394	I	A	2.6011
395	P	A	1.1028
396	S	A	-0.0716
397	P	A	-0.4187
398	S	A	-0.4565
399	G	A	-0.6226
400	C	A	-0.4569
401	K	A	-2.1951
402	N	A	-2.2169
403	D	A	-2.8866
404	N	A	0.0000
405	R	A	-3.0623
406	P	A	-2.6339
407	E	A	-3.1197
408	M	A	-2.4441
409	C	A	-1.8187
410	N	A	-2.0571
411	T	A	-0.8511
412	C	A	-1.3945
413	K	A	-3.2961
414	K	A	-4.0123
415	R	A	-4.1655
416	Q	A	-3.4954
417	K	A	-3.1694
418	V	A	-1.5947
419	N	A	-2.1304
420	G	A	-1.5639
421	D	A	-1.6277
422	C	A	-0.9736
423	Q	A	-2.1491
424	N	A	-2.6633
425	R	A	-2.4770
426	S	A	-0.5151
427	V	A	1.2548
428	C	A	0.6023
429	S	A	1.4534
430	C	A	1.6923
431	I	A	2.7080
432	V	A	2.1949
433	Q	A	0.3884
434	P	A	-0.2239
435	V	A	0.1757
436	E	A	-2.0723
437	E	A	-2.7433
438	S	A	-2.5073
439	D	A	-2.5550
440	N	A	-1.3861
441	V	A	0.4894
442	T	A	-0.2903
443	Q	A	-1.7806
444	D	A	-2.3023
445	M	A	-1.5188
446	K	A	-2.5328
447	E	A	-2.3670
448	T	A	-1.1720
449	G	A	0.1330
450	P	A	0.4577
451	V	A	1.4118
452	T	A	0.4109
453	S	A	-1.1801
454	R	A	-1.9468
455	E	A	-1.9775
456	Y	A	-0.8854
457	E	A	-2.5045
458	E	A	-2.9188
459	N	A	-3.0166
460	G	A	-2.3811
461	Q	A	-1.3203
462	I	A	0.1960
463	Q	A	-1.0828
464	H	A	-1.7917
465	G	A	-2.0603
466	K	A	-2.4752
467	S	A	-1.4859
468	S	A	-1.6399
469	D	A	-2.4671
470	P	A	-1.3220
471	K	A	-1.0710
472	F	A	1.2633
473	Y	A	1.5068
474	S	A	0.4141
475	S	A	-0.0058
476	V	A	0.3428
477	Y	A	0.0000
478	P	A	-1.0041
479	E	A	0.0000
480	Y	A	0.0000
481	W	A	0.0000
482	V	A	0.0000
483	P	A	0.0000
484	V	A	0.0000
485	Q	A	-0.3452
486	L	A	0.0000
487	S	A	-0.7848
488	D	A	-0.9113
489	V	A	0.0000
490	Q	A	0.0000
491	L	A	0.0000
492	E	A	0.0000
493	Q	A	0.0000
494	Y	A	0.0000
495	C	A	0.0000
496	Q	A	-0.2537
497	T	A	-0.2549
498	L	A	0.0000
499	F	A	-0.1260
500	S	A	-0.2798
501	K	A	-0.4160
502	S	A	0.2934
503	L	A	1.4183
504	S	A	0.6666
505	L	A	0.0000
506	S	A	0.5066
507	S	A	0.9190
508	L	A	1.5582
509	S	A	0.2199
510	K	A	-0.7225
511	I	A	0.6466
512	D	A	-1.3500
513	L	A	-0.7574
514	G	A	-1.2695
515	A	A	-1.4263
516	L	A	0.0000
517	E	A	-2.3795
518	E	A	-2.7821
519	T	A	0.0000
520	L	A	0.0000
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1158	A	A	-1.9280
1159	D	A	-3.2758
1160	K	A	-3.0117
1161	K	A	-3.1414
1162	Q	A	-3.5601
1163	K	A	-3.6440
1164	L	A	-2.5808
1165	E	A	-2.7585
1166	T	A	-1.5522
1167	S	A	-1.1146
1168	K	A	-1.4437
1169	S	A	-0.1782
1170	V	A	1.1026
1171	E	A	0.0979
1172	A	A	-0.1504
1173	A	A	0.9650
1174	V	A	1.8469
1175	I	A	0.7973
1176	R	A	-0.3342
1177	I	A	1.3298
1178	T	A	0.5258
1179	C	A	-0.2591
1180	S	A	-1.2029
1181	R	A	-2.4098
1182	T	A	-0.9149
1183	S	A	-0.4918
1184	T	A	-0.2514
1185	Q	A	-0.2942
1186	V	A	0.8709
1187	G	A	-0.2476
1188	D	A	-0.5584
1189	L	A	-0.8251
1190	K	A	-1.4657
1191	L	A	-0.2374
1192	L	A	0.0000
1193	D	A	-2.8587
1194	H	A	-2.6855
1195	N	A	-2.2571
1196	Y	A	0.0000
1197	E	A	-4.1819
1198	R	A	-4.7089
1199	K	A	-3.7144
1200	F	A	-3.7748
1201	D	A	-4.6819
1202	E	A	-4.6076
1203	I	A	-3.5021
1204	K	A	-4.1335
1205	S	A	-3.5474
1206	E	A	-3.7637
1207	K	A	-2.7491
1208	N	A	-2.9787
1209	E	A	-3.2693
1210	C	A	-1.6619
1211	L	A	-2.1533
1212	K	A	-2.9121
1213	S	A	-1.5245
1214	L	A	0.0000
1215	E	A	-2.8623
1216	Q	A	-2.1899
1217	M	A	-0.9971
1218	H	A	-1.9469
1219	D	A	-2.5961
1220	V	A	-1.3492
1221	A	A	-1.0224
1222	K	A	-1.5425
1223	K	A	-1.6949
1224	K	A	-1.6889
1225	L	A	-1.1568
1226	A	A	-0.9197
1227	E	A	-1.0316
1228	D	A	0.0000
1229	E	A	-1.1354
1230	A	A	-0.7595
1231	C	A	-0.6426
1232	W	A	-0.8830
1233	I	A	0.0000
1234	N	A	-2.3750
1235	R	A	-2.5162
1236	I	A	-1.8256
1237	K	A	-2.7193
1238	S	A	-2.0182
1239	W	A	-1.5811
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1242	K	A	-1.5180
1243	L	A	-0.3387
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1245	V	A	1.3109
1246	C	A	1.6816
1247	V	A	2.5924
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1249	I	A	1.7522
1250	Q	A	-0.4617
1251	S	A	-1.2320
1252	G	A	-1.7349
1253	N	A	-2.6960
1254	N	A	-2.8691
1255	K	A	-2.7676
1256	H	A	-1.2204
1257	F	A	0.7769
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1259	G	A	-0.2870
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1261	S	A	-0.6507
1262	N	A	-0.4579
1263	I	A	0.9867
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1265	Q	A	-1.5233
1266	N	A	-1.9362
1267	A	A	-1.4083
1268	P	A	-1.0622
1269	D	A	-1.0744
1270	V	A	0.6874
1271	Q	A	0.3159
1272	I	A	1.6267
1273	C	A	0.5375
1274	N	A	-1.4825
1275	N	A	-1.9652
1276	A	A	-1.1553
1277	N	A	-1.3485
1278	V	A	0.1424
1279	E	A	-1.0591
1280	A	A	-0.4004
1281	T	A	-0.0003
1282	Y	A	0.5800
1283	A	A	-0.5450
1284	D	A	-1.6362
1285	T	A	-1.2914
1286	N	A	-0.9707
1287	C	A	0.3246
1288	M	A	0.7317
1289	A	A	0.1635
1290	S	A	-0.7086
1291	K	A	-1.1377
1292	V	A	-0.0209
1293	N	A	-1.0278
1294	Q	A	-0.8966
1295	V	A	0.2852
1296	P	A	-0.6951
1297	E	A	-1.9625
1298	A	A	-2.0030
1299	E	A	-2.8512
1300	N	A	-1.9140
1301	T	A	-0.5710
1302	L	A	1.0632
1303	G	A	0.4833
1304	T	A	0.5620
1305	M	A	0.8614
1306	S	A	-0.0827
1307	G	A	-0.6286
1308	G	A	-1.1324
1309	S	A	-0.9828
1310	T	A	-0.9496
1311	Q	A	-1.3139
1312	Q	A	-0.9769
1313	V	A	0.1680
1314	H	A	-1.4030
1315	E	A	-1.4118
1316	M	A	0.1776
1317	V	A	1.1593
1318	D	A	-0.2940
1319	V	A	-0.2676
1320	R	A	-2.2559
1321	N	A	-3.1353
1322	D	A	-3.5907
1323	E	A	-2.7765
1324	T	A	-1.0321
1325	M	A	0.1924
1326	D	A	-0.3915
1327	V	A	1.1065
1328	S	A	0.5878
1329	A	A	0.9864
1330	L	A	1.1952
1331	S	A	-0.6269
1332	R	A	-2.6741
1333	E	A	-3.1465
1334	Q	A	-1.9144
1335	L	A	-0.0198
1336	T	A	-0.6548
1337	K	A	-1.7689
1338	S	A	-1.7646
1339	Q	A	-2.2694
1340	S	A	-1.9771
1341	N	A	-2.8954
1342	E	A	-3.1824
1343	H	A	-1.9101
1344	A	A	-0.3998
1345	S	A	0.5574
1346	I	A	2.1758
1347	T	A	1.6596
1348	V	A	1.7673
1349	P	A	0.3077
1350	E	A	-0.2863
1351	I	A	2.3040
1352	L	A	3.1165
1353	I	A	3.0728
1354	P	A	1.1043
1355	A	A	-0.1140
1356	D	A	-1.2087
1357	C	A	-1.3307
1358	Q	A	-2.4035
1359	E	A	-2.8070
1360	E	A	-2.0388
1361	F	A	0.7124
1362	A	A	0.9476
1363	A	A	0.7096
1364	L	A	0.9461
1365	N	A	-0.0916
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1367	H	A	-0.1493
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1369	S	A	-1.0724
1370	E	A	-2.9564
1371	D	A	-3.4409
1372	Q	A	-3.3851
1373	N	A	-2.6894
1374	C	A	-1.7135
1375	D	A	-2.2812
1376	R	A	-1.7638
1377	I	A	0.5069
1378	T	A	-0.1521
1379	S	A	-0.0568
1380	A	A	-0.3282
1381	A	A	-0.6472
1382	S	A	-1.3976
1383	D	A	-3.1119
1384	E	A	-3.3714
1385	D	A	-2.2139
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1389	R	A	-1.2903
1390	V	A	0.1122
1391	P	A	-0.3406
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1393	V	A	0.5074
1394	S	A	-0.3185
1395	Q	A	-0.7190
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1397	L	A	0.0273
1398	E	A	-1.5230
1399	N	A	-1.2758
1400	L	A	0.4228
1401	S	A	0.3566
1402	A	A	-0.0930
1403	S	A	-0.6535
1404	P	A	-1.4281
1405	E	A	-1.7939
1406	F	A	0.3912
1407	S	A	-0.0519
1408	L	A	0.2929
1409	N	A	-1.8981
1410	R	A	-3.5842
1411	E	A	-3.8736
1412	E	A	-2.7879
1413	A	A	-0.3313
1414	L	A	1.7295
1415	V	A	2.4600
1416	T	A	0.7519
1417	T	A	-0.8470
1418	E	A	-2.8523
1419	N	A	-3.4400
1420	R	A	-3.7418
1421	R	A	-3.0869
1422	T	A	-1.7067
1423	S	A	-0.8104
1424	H	A	-0.3204
1425	V	A	1.2828
1426	G	A	0.7841
1427	F	A	1.0379
1428	D	A	-0.9935
1429	T	A	-1.7428
1430	D	A	-2.2675
1431	N	A	-1.1278
1432	I	A	1.3087
1433	L	A	0.8060
1434	D	A	-1.7183
1435	Q	A	-2.6209
1436	Q	A	-3.0640
1437	N	A	-3.6849
1438	R	A	-4.2390
1439	E	A	-3.7919
1440	D	A	-2.8336
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1445	Q	A	-2.3200
1446	E	A	-1.7360
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1449	D	A	-2.2462
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1451	L	A	-1.3363
1452	A	A	-0.7362
1453	M	A	0.5244
1454	P	A	0.1320
1455	V	A	0.9130
1456	Q	A	-0.1139
1457	H	A	0.3110
1458	L	A	1.1243
1459	A	A	0.8073
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1461	V	A	2.2071
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1463	E	A	-1.0474
1464	T	A	-1.5732
1465	R	A	-2.5311
1466	G	A	-1.3183
1467	A	A	-0.9328
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1469	E	A	-2.4434
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1471	D	A	-2.7268
1472	Q	A	-2.0570
1473	Y	A	-0.2081
1474	G	A	-1.1893
1475	Q	A	-1.7421
1476	D	A	-1.4358
1477	I	A	1.2217
1478	C	A	1.3910
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1481	P	A	0.0402
1482	S	A	0.1101
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1484	L	A	1.3177
1485	A	A	0.1172
1486	G	A	-1.1628
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1490	D	A	-1.5714
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1494	N	A	-1.6349
1495	T	A	-1.6495
1496	E	A	-2.6085
1497	S	A	-2.3727
1498	E	A	-2.5938
1499	N	A	-1.9677
1500	L	A	-0.8657
1501	E	A	-2.3826
1502	E	A	-2.1921
1503	A	A	-0.5004
1504	I	A	0.7271
1505	E	A	-1.2299
1506	P	A	-1.4514
1507	Q	A	-1.8078
1508	S	A	-0.9612
1509	A	A	-0.5693
1510	G	A	-0.9702
1511	S	A	-1.3331
1512	E	A	-1.6742
1513	T	A	-0.6042
1514	V	A	0.4627
1515	E	A	-1.0414
1516	T	A	-1.0643
1517	T	A	-1.1454
1518	D	A	-1.3056
1519	F	A	0.0128
1520	A	A	-0.3306
1521	A	A	-0.6765
1522	S	A	-1.6227
1523	H	A	-2.0328
1524	Q	A	-2.2981
1525	G	A	-2.3173
1526	D	A	-2.4936
1527	Q	A	-1.3512
1528	V	A	0.8481
1529	T	A	0.6155
1530	C	A	1.2504
1531	P	A	1.3430
1532	L	A	2.3328
1533	L	A	2.1524
1534	S	A	0.6649
1535	S	A	-0.1304
1536	P	A	-0.5308
1537	T	A	-0.7262
1538	G	A	-1.3924
1539	N	A	-2.1419
1540	Q	A	-2.0234
1541	P	A	-1.1165
1542	A	A	-0.8395
1543	P	A	-1.1394
1544	E	A	-2.2015
1545	A	A	-1.2769
1546	N	A	-1.1773
1547	I	A	0.2190
1548	E	A	-1.5951
1549	G	A	-2.0444
1550	Q	A	-1.8552
1551	N	A	-1.1204
1552	I	A	0.3624
1553	N	A	-0.6777
1554	T	A	-0.5807
1555	S	A	-0.9022
1556	A	A	-1.0232
1557	E	A	-2.2166
1558	P	A	-1.4178
1559	H	A	-0.6625
1560	V	A	1.1780
1561	A	A	0.6313
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1563	P	A	-1.3029
1564	D	A	-1.8563
1565	A	A	-0.4413
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1567	E	A	-1.5599
1568	S	A	-1.3413
1569	G	A	-1.5925
1570	D	A	-1.4703
1571	Y	A	1.0001
1572	A	A	1.4163
1573	V	A	2.5335
1574	I	A	1.8853
1575	D	A	-1.3656
1576	Q	A	-2.1812
1577	E	A	-2.4722
1578	T	A	-1.7351
1579	M	A	-0.3102
1580	G	A	-1.1288
1581	A	A	-0.8931
1582	Q	A	-2.1256
1583	D	A	-2.3250
1584	A	A	-0.6911
1585	C	A	0.5794
1586	S	A	0.8396
1587	L	A	1.3889
1588	P	A	0.3733
1589	S	A	-0.2574
1590	G	A	-0.3635
1591	S	A	0.3039
1592	V	A	1.3318
1593	G	A	0.0531
1594	T	A	-0.5310
1595	Q	A	-1.8942
1596	S	A	-1.6281
1597	D	A	-1.5766
1598	L	A	0.3965
1599	G	A	-0.2313
1600	A	A	-0.0134
1601	N	A	-0.7198
1602	I	A	0.2742
1603	E	A	-1.6339
1604	G	A	-1.9073
1605	Q	A	-1.9198
1606	N	A	-1.1197
1607	V	A	0.8656
1608	T	A	0.8904
1609	T	A	1.0744
1610	V	A	1.4603
1611	A	A	0.5760
1612	Q	A	-0.0447
1613	L	A	0.5772
1614	P	A	-0.1825
1615	T	A	-0.8677
1616	D	A	-2.2434
1617	G	A	-2.1296
1618	S	A	-1.7115
1619	D	A	-1.5474
1620	A	A	0.2920
1621	V	A	2.0032
1622	V	A	2.3472
1623	T	A	0.3337
1624	G	A	-0.4416
1625	G	A	-0.7044
1626	S	A	-0.3735
1627	P	A	0.0346
1628	V	A	0.8236
1629	S	A	-0.5135
1630	D	A	-1.9981
1631	Q	A	-1.7810
1632	C	A	-0.6898
1633	A	A	-0.8016
1634	Q	A	-1.9741
1635	D	A	-2.3291
1636	A	A	-1.4550
1637	S	A	-0.6781
1638	P	A	-0.1195
1639	M	A	1.0930
1640	P	A	0.9860
1641	L	A	1.5184
1642	S	A	0.3396
1643	S	A	-0.2226
1644	P	A	-0.8900
1645	G	A	-1.4667
1646	N	A	-2.1029
1647	H	A	-2.2510
1648	P	A	-1.9945
1649	D	A	-2.1548
1650	T	A	-0.6205
1651	A	A	0.2081
1652	V	A	1.5892
1653	N	A	0.3710
1654	I	A	0.7113
1655	E	A	-1.1696
1656	G	A	-0.5672
1657	L	A	-0.4255
1658	D	A	-1.9606
1659	N	A	-1.8619
1660	T	A	-0.8188
1661	S	A	0.4200
1662	V	A	1.3148
1663	A	A	0.0416
1664	E	A	-1.7872
1665	P	A	-1.1267
1666	H	A	-0.6108
1667	I	A	1.2786
1668	S	A	0.2359
1669	G	A	-0.6130
1670	S	A	-1.3533
1671	D	A	-1.8111
1672	A	A	-0.8648
1673	C	A	-0.2832
1674	E	A	-1.3022
1675	M	A	-0.1895
1676	E	A	-0.8513
1677	I	A	0.7835
1678	S	A	-0.7046
1679	E	A	-2.0153
1680	P	A	-1.5339
1681	G	A	-1.5309
1682	P	A	-0.9369
1683	Q	A	-1.0207
1684	V	A	-0.1672
1685	E	A	-2.2211
1686	R	A	-2.5322
1687	S	A	-1.2096
1688	T	A	0.1166
1689	F	A	1.7620
1690	A	A	0.8827
1691	N	A	0.3695
1692	L	A	1.8300
1693	F	A	1.4870
1694	H	A	-0.3706
1695	E	A	-2.0387
1696	G	A	-1.5229
1697	G	A	-0.3778
1698	V	A	0.5405
1699	E	A	-1.6096
1700	H	A	-1.6647
1701	S	A	-1.1204
1702	A	A	-0.1281
1703	G	A	0.3772
1704	V	A	1.5310
1705	T	A	1.0787
1706	A	A	1.5859
1707	L	A	2.3327
1708	V	A	2.5040
1709	P	A	1.3247
1710	S	A	1.3614
1711	L	A	1.8823
1712	L	A	1.3118
1713	N	A	-0.7268
1714	N	A	-1.8345
1715	G	A	-1.7639
1716	T	A	-1.8181
1717	E	A	-2.2340
1718	Q	A	-0.8939
1719	I	A	1.4384
1720	A	A	1.3472
1721	V	A	1.6346
1722	Q	A	-0.1749
1723	P	A	0.2493
1724	V	A	1.4043
1725	P	A	0.3652
1726	Q	A	0.2260
1727	I	A	1.8928
1728	P	A	1.4025
1729	F	A	2.4793
1730	P	A	1.6398
1731	V	A	1.6947
1732	F	A	0.9046
1733	N	A	-1.2650
1734	D	A	-0.6621
1735	P	A	-0.6083
1736	F	A	0.2509
1737	L	A	0.0873
1738	H	A	-1.2306
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1741	E	A	-1.6559
1742	K	A	-3.0790
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1744	R	A	-3.1046
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1746	E	A	-3.9308
1747	S	A	-3.3677
1748	E	A	-3.8512
1749	N	A	-3.5252
1750	S	A	-2.9632
1751	K	A	-3.3851
1752	K	A	-3.7586
1753	T	A	-2.3872
1754	F	A	-1.1594
1755	E	A	-1.5822
1756	E	A	-2.4844
1757	K	A	-1.5108
1758	K	A	0.0000
1759	S	A	-0.1545
1760	I	A	1.0065
1761	L	A	0.0632
1762	K	A	-0.9190
1763	A	A	-0.9180
1764	E	A	-1.2191
1765	L	A	-1.6499
1766	E	A	-2.8171
1767	R	A	-3.2370
1768	K	A	-2.9979
1769	M	A	-2.1261
1770	A	A	-2.0662
1771	E	A	-2.8571
1772	V	A	-1.2342
1773	Q	A	-2.0551
1774	A	A	-1.9993
1775	E	A	-1.7742
1776	F	A	-0.5898
1777	R	A	-2.3594
1778	R	A	-2.9405
1779	K	A	-1.7405
1780	F	A	-0.0516
1781	H	A	-1.6527
1782	E	A	-2.4839
1783	V	A	-0.7777
1784	E	A	-1.9804
1785	A	A	-2.3006
1786	E	A	-3.1853
1787	H	A	-3.4542
1788	N	A	-3.1509
1789	T	A	-2.8059
1790	R	A	-3.7059
1791	T	A	-2.6523
1792	T	A	-2.9027
1793	K	A	-3.6341
1794	I	A	-1.7906
1795	E	A	-3.0014
1796	K	A	-3.4562
1797	D	A	-2.6039
1798	K	A	-2.2131
1799	N	A	-1.6380
1800	L	A	0.3931
1801	V	A	0.7548
1802	I	A	0.6875
1803	M	A	0.8801
1804	N	A	-0.2219
1805	K	A	-0.4727
1806	L	A	1.3331
1807	L	A	1.2796
1808	A	A	0.3409
1809	N	A	-0.1500
1810	A	A	0.6996
1811	F	A	2.0446
1812	L	A	1.6718
1813	S	A	-0.2382
1814	K	A	-1.2955
1815	C	A	-0.5191
1816	T	A	-1.3394
1817	D	A	-2.9005
1818	K	A	-3.0602
1819	K	A	-2.0745
1820	V	A	0.0823
1821	S	A	-0.2668
1822	P	A	-0.3673
1823	S	A	-0.5968
1824	G	A	-0.8802
1825	A	A	-0.9632
1826	P	A	-1.4395
1827	R	A	-2.4248
1828	G	A	-2.1871
1829	K	A	-2.1966
1830	I	A	-0.4490
1831	Q	A	-2.1503
1832	Q	A	-2.4272
1833	L	A	-1.2247
1834	A	A	-1.3066
1835	Q	A	-2.5716
1836	R	A	-2.4695
1837	A	A	-1.0978
1838	A	A	-0.8759
1839	Q	A	-1.0944
1840	V	A	-0.1638
1841	S	A	-0.4964
1842	A	A	-0.1262
1843	L	A	1.1632
1844	R	A	-0.8045
1845	N	A	-0.4501
1846	Y	A	1.4655
1847	I	A	1.9900
1848	A	A	0.5769
1849	P	A	-0.2733
1850	Q	A	-1.2472
1851	Q	A	-1.3713
1852	L	A	0.0472
1853	Q	A	-0.9558
1854	A	A	-0.2378
1855	S	A	-0.0753
1856	S	A	0.4351
1857	F	A	1.6716
1858	P	A	0.7859
1859	A	A	0.4198
1860	P	A	0.1399
1861	A	A	1.1219
1862	L	A	2.3411
1863	V	A	2.4323
1864	S	A	1.1018
1865	A	A	0.6584
1866	P	A	0.4522
1867	L	A	1.1416
1868	Q	A	0.1191
1869	L	A	0.3185
1870	Q	A	-1.3814
1871	Q	A	-1.6566
1872	S	A	-0.7526
1873	S	A	0.2826
1874	F	A	1.6816
1875	P	A	0.6233
1876	A	A	0.0572
1877	P	A	-0.5486
1878	G	A	-0.7045
1879	P	A	-0.5952
1880	A	A	0.0118
1881	P	A	0.2363
1882	L	A	0.8148
1883	Q	A	-0.9126
1884	P	A	-1.1603
1885	Q	A	-1.6014
1886	A	A	-0.7356
1887	S	A	-0.1397
1888	S	A	0.6954
1889	F	A	1.5650
1890	P	A	0.6650
1891	S	A	0.3803
1892	S	A	0.6439
1893	V	A	1.1047
1894	S	A	-0.2847
1895	R	A	-1.7427
1896	P	A	-1.4060
1897	S	A	-0.3377
1898	A	A	0.9579
1899	L	A	2.5962
1900	L	A	2.7830
1901	L	A	2.4395
1902	N	A	0.7551
1903	F	A	2.0230
1904	A	A	1.7144
1905	V	A	2.4571
1906	C	A	1.6753
1907	P	A	0.8308
1908	M	A	0.6877
1909	P	A	-0.6195
1910	Q	A	-1.8395
1911	P	A	-2.0170
1912	R	A	-2.7692
1913	Q	A	-2.0999
1914	P	A	-0.1373
1915	L	A	1.7934
1916	I	A	2.3700
1917	S	A	0.8705
1918	N	A	0.2889
1919	I	A	1.2483
1920	A	A	0.5683
1921	P	A	0.1069
1922	T	A	-0.3691
1923	P	A	-0.1000
1924	S	A	0.4542
1925	V	A	1.5256
1926	T	A	0.6229
1927	P	A	0.1127
1928	A	A	-0.3818
1929	T	A	-0.8034
1930	N	A	-1.4058
1931	P	A	-0.8980
1932	G	A	-0.6248
1933	L	A	0.1833
1934	R	A	-1.3388
1935	S	A	-1.4843
1936	P	A	-1.9752
1937	A	A	-2.2244
1938	P	A	-2.1382
1939	H	A	-1.7284
1940	L	A	-0.6511
1941	N	A	-1.3765
1942	S	A	-1.1209
1943	Y	A	-0.4978
1944	R	A	-1.4622
1945	P	A	-1.0399
1946	S	A	-0.8328
1947	S	A	-0.4842
1948	S	A	-0.4497
1949	T	A	0.0088
1950	P	A	0.5155
1951	V	A	1.6496
1952	A	A	0.8344
1953	T	A	0.3458
1954	A	A	-0.0576
1955	T	A	-0.2093
1956	P	A	-0.3534
1957	T	A	-0.3503
1958	S	A	-0.0433
1959	S	A	0.5331
1960	V	A	1.4488
1961	P	A	0.1438
1962	P	A	-0.5867
1963	Q	A	-1.0019
1964	A	A	0.0776
1965	L	A	1.5539
1966	T	A	1.3691
1967	Y	A	1.5100
1968	S	A	0.8020
1969	A	A	1.0137
1970	V	A	2.0628
1971	S	A	1.2367
1972	I	A	1.3513
1973	Q	A	-1.0104
1974	Q	A	-2.2528
1975	Q	A	-3.0580
1976	Q	A	-3.2508
1977	E	A	-3.4924
1978	Q	A	-3.1895
1979	Q	A	-2.8144
1980	P	A	-2.1525
1981	Q	A	-2.4516
1982	Q	A	-1.7408
1983	S	A	-0.4566
1984	L	A	1.0329
1985	S	A	0.2870
1986	S	A	0.0017
1987	G	A	-0.0685
1988	L	A	0.5310
1989	Q	A	-0.8339
1990	S	A	-1.4533
1991	N	A	-2.6355
1992	N	A	-2.5330
1993	E	A	-1.5564
1994	V	A	1.6797
1995	V	A	2.9629
1996	C	A	2.5337
1997	L	A	1.6222
1998	S	A	-0.7125
1999	D	A	-3.5395
2000	D	A	-4.4997
2001	E	A	-4.9277

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.4129	6.9188
4.5	-0.5124	6.9135
5.0	-0.6382	6.9073
5.5	-0.766	6.9012
6.0	-0.8707	6.8962
6.5	-0.9359	6.893
7.0	-0.9602	6.8915
7.5	-0.9547	6.891
8.0	-0.9317	6.8908
8.5	-0.8965	6.8908
9.0	-0.8482	6.8907