Project name: 13acc4c7f4a25d0

Chain sequence(s)	A: MDSKSVTPEPTNPFYASSGQSGKTYASVVAAAAAAAADKEDGGAVSSAKELDSSSEAVSGNSDKVGADDLSDSEKEKPNLVGDGKVSDEVDGSLKEDSTTPEATPKPEVVSGETIGVDDVSSLSPKPEAVSDGVGVVEENKKVKEDVEDIKDDGESKIENGSVDVDVKQASTDGESESKVKDVEEEDVGTKKDDEGESELGGKVDVDDKSDNVIEEEGVELTDKGDVIVNSSPVESVHVDVAKPGVVVVGDAEGSEELKINADAETLEVANKFDQIGDDDSGEFEPVSDKAIEEVEEKFTSESDSIADSSKLESVDTSAVEPEVVAAESGSEPKDVEKANGLEKGMTYAEVIKAASAVADNGTKEEESVLGGIVDDAEEGVKLNNKGDFVVDSSAIEAVNVDVAKPGVVVVGDVEVSEVLETDGNIPDVHNKFDPIGQGEGGEVELESDKATEEGGGKLVSEGDSMVDSSVVDSVDADINVAEPGVVVVGAAKEAVIKEDDKDDEVDKTISNIEEPDDLTAAYDGNFELAVKEISEAAKVEPDEPKVGVEVEELPVSESLKVGSVDAEEDSIPAAESQFEVRKVVEGDSAEEDENKLPVEDIVSSREFSFGGKEVDQEPSGEGVTRVDGSESEEETEEMIFGSSEAAKQFLAELEKASSGIEAHSDEANISNNMSDRIDGQIVTDSDEDVDTEDEGEEKMFDTAALAALLKAATGGGSSEGGNFTITSQDGTKLFSMDRPAGLSSSLRPLKPAAAPRANRSNIFSNSNVTMADETEINLSEEEKQKLEKLQSLRVKFLRLLQRLGHSAEDSIAAQVLYRLALLAGRQAGQLFSLDAAKKKAVESEAEGNEELIFSLNILVLGKAGVGKSATINSILGNQIASIDAFGLSTTSVREISGTVNGVKITFIDTPGLKSAAMDQSTNAKMLSSVKKVMKKCPPDIVLYVDRLDTQTRDLNNLPLLRTITASLGTSIWKNAIVTLTHAASAPPDGPSGTPLSYDVFVAQCSHIVQQSIGQAVGDLRLMNPSLMNPVSLVENHPLCRKNREGVKVLPNGQTWRSQLLLLCYSLKVLSETNSLLRPQEPLDHRKVFGFRVRSPPLPYLLSWLLQSRAHPKLPGDQGGDSVDSDIEIDDVSDSEQEDGEDDEYDQLPPFKPLRKTQLAKLSNEQRKAYFEEYDYRVKLLQKKQWREELKRMKEMKKNGKKLGESEFGYPGEEDDPENGAPAAVPVPLPDMVLPPSFDSDNSAYRYRYLEPTSQLLTRPVLDTHGWDHDCGYDGVNAEHSLALASRFPATATVQVTKDKKEFNIHLDSSVSAKHGENGSTMAGFDIQNVGKQLAYVVRGETKFKNLRKNKTTVGGSVTFLGENIATGVKLEDQIALGKRLVLVGSTGTMRSQGDSAYGANLEVRLREADFPIGQDQSSFGLSLVKWRGDLALGANLQSQVSVGRNSKIALRAGLNNKMSGQITVRTSSSDQLQIALTAILPIAMSIYKSIRPEATNDKYSMY
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]                                                (00:00:00)
[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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:16:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/13acc4c7f4a25d0/tmp/folded.pdb                (00:16:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:20)

• Minimal score value: -5.2721
• Maximal score value: 3.7976
• Average score: -0.8467
• Total score value: -1272.6207

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	-0.1854
2	D	A	-1.6868
3	S	A	-1.6283
4	K	A	-1.7679
5	S	A	-0.1678
6	V	A	0.9099
7	T	A	0.0802
8	P	A	-0.8169
9	E	A	-2.0710
10	P	A	-1.6614
11	T	A	-1.1676
12	N	A	-1.0562
13	P	A	0.3586
14	F	A	2.1755
15	Y	A	2.0607
16	A	A	0.9161
17	S	A	-0.2778
18	S	A	-0.7159
19	G	A	-1.3220
20	Q	A	-1.9798
21	S	A	-1.6937
22	G	A	-1.6524
23	K	A	-1.7770
24	T	A	0.1532
25	Y	A	1.7673
26	A	A	1.3896
27	S	A	1.2457
28	V	A	2.4516
29	V	A	2.6752
30	A	A	1.5232
31	A	A	1.2865
32	A	A	1.1397
33	A	A	0.5989
34	A	A	-0.0803
35	A	A	-0.6320
36	A	A	-1.1256
37	A	A	-1.8109
38	D	A	-3.3002
39	K	A	-3.9576
40	E	A	-4.1000
41	D	A	-3.7853
42	G	A	-1.9241
43	G	A	-0.8986
44	A	A	0.6180
45	V	A	1.4759
46	S	A	0.6977
47	S	A	-0.2137
48	A	A	-1.0833
49	K	A	-2.2738
50	E	A	-2.2279
51	L	A	-0.8460
52	D	A	-1.4758
53	S	A	-0.8868
54	S	A	-1.0631
55	S	A	-1.2609
56	E	A	-1.5598
57	A	A	-0.2920
58	V	A	1.1844
59	S	A	0.1477
60	G	A	-0.7543
61	N	A	-1.9983
62	S	A	-2.1962
63	D	A	-2.6604
64	K	A	-1.8908
65	V	A	0.1613
66	G	A	-0.4078
67	A	A	-1.1676
68	D	A	-2.3405
69	D	A	-2.1000
70	L	A	-0.1272
71	S	A	-0.6358
72	D	A	-2.0302
73	S	A	-2.3895
74	E	A	-3.4775
75	K	A	-3.8857
76	E	A	-4.0730
77	K	A	-3.2563
78	P	A	-1.6910
79	N	A	-1.0962
80	L	A	1.1944
81	V	A	1.5135
82	G	A	-0.3048
83	D	A	-2.1187
84	G	A	-1.9175
85	K	A	-1.5986
86	V	A	0.3350
87	S	A	-0.8603
88	D	A	-2.1371
89	E	A	-2.3423
90	V	A	-0.4058
91	D	A	-1.6176
92	G	A	-0.9345
93	S	A	-0.4752
94	L	A	0.0140
95	K	A	-2.0996
96	E	A	-3.2329
97	D	A	-3.1445
98	S	A	-1.6721
99	T	A	-0.7224
100	T	A	-0.9243
101	P	A	-1.3015
102	E	A	-1.9643
103	A	A	-1.1421
104	T	A	-1.0666
105	P	A	-1.2552
106	K	A	-2.3392
107	P	A	-1.7027
108	E	A	-0.8854
109	V	A	1.5922
110	V	A	2.0836
111	S	A	0.3426
112	G	A	-0.9206
113	E	A	-1.7191
114	T	A	-0.1172
115	I	A	1.7521
116	G	A	0.9403
117	V	A	0.6086
118	D	A	-1.4521
119	D	A	-1.4198
120	V	A	0.3753
121	S	A	0.5038
122	S	A	0.7589
123	L	A	1.2444
124	S	A	0.0241
125	P	A	-1.2228
126	K	A	-2.4542
127	P	A	-2.0514
128	E	A	-1.9604
129	A	A	-0.2327
130	V	A	0.9062
131	S	A	-0.2232
132	D	A	-1.4146
133	G	A	-0.5159
134	V	A	1.3717
135	G	A	1.4704
136	V	A	2.5328
137	V	A	1.6171
138	E	A	-1.7547
139	E	A	-3.5397
140	N	A	-3.7820
141	K	A	-3.6407
142	K	A	-2.8937
143	V	A	-1.1414
144	K	A	-2.8276
145	E	A	-3.2638
146	D	A	-2.4663
147	V	A	-0.8785
148	E	A	-1.8465
149	D	A	-1.7813
150	I	A	-0.4526
151	K	A	-2.2878
152	D	A	-3.1869
153	D	A	-3.6824
154	G	A	-2.8105
155	E	A	-2.9426
156	S	A	-1.8291
157	K	A	-1.6946
158	I	A	-0.0819
159	E	A	-1.7881
160	N	A	-1.7796
161	G	A	-1.3034
162	S	A	-0.2534
163	V	A	0.7671
164	D	A	-0.4021
165	V	A	0.7583
166	D	A	-0.6887
167	V	A	0.1615
168	K	A	-1.7861
169	Q	A	-1.7258
170	A	A	-0.9930
171	S	A	-0.8456
172	T	A	-1.2451
173	D	A	-2.5059
174	G	A	-2.3857
175	E	A	-2.8574
176	S	A	-2.0668
177	E	A	-2.7479
178	S	A	-1.7443
179	K	A	-1.7031
180	V	A	-0.2219
181	K	A	-1.8170
182	D	A	-1.8878
183	V	A	-0.6766
184	E	A	-2.5135
185	E	A	-3.6154
186	E	A	-3.6115
187	D	A	-2.1268
188	V	A	0.1917
189	G	A	-0.3665
190	T	A	-1.2301
191	K	A	-2.9963
192	K	A	-3.9129
193	D	A	-4.3560
194	D	A	-4.0910
195	E	A	-3.6583
196	G	A	-2.8254
197	E	A	-2.9079
198	S	A	-1.8767
199	E	A	-1.6441
200	L	A	0.1886
201	G	A	-0.6755
202	G	A	-1.0116
203	K	A	-1.5875
204	V	A	0.2528
205	D	A	-0.7405
206	V	A	-0.0179
207	D	A	-2.6354
208	D	A	-3.2673
209	K	A	-3.4240
210	S	A	-2.6968
211	D	A	-2.5511
212	N	A	-0.9010
213	V	A	1.4194
214	I	A	1.4076
215	E	A	-1.9485
216	E	A	-3.3808
217	E	A	-2.9355
218	G	A	-1.6047
219	V	A	0.6024
220	E	A	-0.3174
221	L	A	0.6538
222	T	A	-0.9313
223	D	A	-2.4168
224	K	A	-3.1811
225	G	A	-2.1555
226	D	A	-1.1557
227	V	A	2.1630
228	I	A	3.1192
229	V	A	2.4518
230	N	A	0.0118
231	S	A	-0.3923
232	S	A	-0.2371
233	P	A	-0.1551
234	V	A	0.5280
235	E	A	-0.6086
236	S	A	0.2191
237	V	A	1.1788
238	H	A	0.4070
239	V	A	1.0453
240	D	A	-0.2694
241	V	A	0.9483
242	A	A	-0.3292
243	K	A	-1.5896
244	P	A	-1.1083
245	G	A	0.2608
246	V	A	2.8054
247	V	A	3.7976
248	V	A	3.6992
249	V	A	2.2800
250	G	A	0.1410
251	D	A	-1.9927
252	A	A	-2.0400
253	E	A	-2.4446
254	G	A	-2.0845
255	S	A	-2.1973
256	E	A	-2.8634
257	E	A	-2.5716
258	L	A	-0.2448
259	K	A	-0.8094
260	I	A	0.8595
261	N	A	-0.9065
262	A	A	-1.0248
263	D	A	-2.3564
264	A	A	-1.7796
265	E	A	-1.8519
266	T	A	-0.6170
267	L	A	0.6015
268	E	A	-0.3125
269	V	A	0.9082
270	A	A	-0.3886
271	N	A	-1.7118
272	K	A	-1.7347
273	F	A	-0.4888
274	D	A	-1.4369
275	Q	A	-0.8051
276	I	A	0.3865
277	G	A	-1.0365
278	D	A	-2.8659
279	D	A	-3.7081
280	D	A	-3.2225
281	S	A	-2.1161
282	G	A	-1.4471
283	E	A	-1.3997
284	F	A	-0.1048
285	E	A	-1.0721
286	P	A	0.1284
287	V	A	0.8197
288	S	A	-0.8091
289	D	A	-2.3314
290	K	A	-2.1464
291	A	A	-0.3816
292	I	A	0.4692
293	E	A	-1.4056
294	E	A	-1.8293
295	V	A	-0.7378
296	E	A	-2.4542
297	E	A	-2.8181
298	K	A	-2.0057
299	F	A	0.2322
300	T	A	-0.2945
301	S	A	-1.2882
302	E	A	-2.3023
303	S	A	-2.0439
304	D	A	-1.9511
305	S	A	-0.2542
306	I	A	1.0889
307	A	A	-0.1776
308	D	A	-1.6934
309	S	A	-1.4991
310	S	A	-1.2628
311	K	A	-1.6712
312	L	A	-0.2680
313	E	A	-1.1978
314	S	A	-0.5508
315	V	A	0.3239
316	D	A	-0.9474
317	T	A	-0.5404
318	S	A	-0.2578
319	A	A	0.2084
320	V	A	0.8122
321	E	A	-1.5032
322	P	A	-1.2945
323	E	A	-1.1504
324	V	A	1.7290
325	V	A	2.1252
326	A	A	0.9744
327	A	A	-0.6665
328	E	A	-1.8283
329	S	A	-1.3816
330	G	A	-1.5455
331	S	A	-1.7564
332	E	A	-2.4849
333	P	A	-2.3121
334	K	A	-2.7128
335	D	A	-2.1845
336	V	A	-0.6077
337	E	A	-2.1324
338	K	A	-2.5260
339	A	A	-1.9464
340	N	A	-1.6896
341	G	A	-1.1935
342	L	A	-0.2204
343	E	A	-2.1574
344	K	A	-2.3107
345	G	A	-1.1266
346	M	A	0.4059
347	T	A	0.9832
348	Y	A	1.1308
349	A	A	0.4873
350	E	A	-0.2645
351	V	A	1.5629
352	I	A	1.7423
353	K	A	-0.3281
354	A	A	-0.3406
355	A	A	-0.3828
356	S	A	0.2677
357	A	A	0.7619
358	V	A	1.3599
359	A	A	-0.2202
360	D	A	-2.0315
361	N	A	-2.3484
362	G	A	-1.8297
363	T	A	-2.2503
364	K	A	-3.2803
365	E	A	-3.9549
366	E	A	-4.0191
367	E	A	-2.7816
368	S	A	-0.3267
369	V	A	1.9259
370	L	A	2.0425
371	G	A	1.0600
372	G	A	0.8581
373	I	A	2.0374
374	V	A	1.3690
375	D	A	-1.4988
376	D	A	-2.6409
377	A	A	-2.6380
378	E	A	-3.3487
379	E	A	-2.8416
380	G	A	-1.5290
381	V	A	0.4740
382	K	A	-0.4844
383	L	A	-0.0059
384	N	A	-1.9626
385	N	A	-2.4793
386	K	A	-2.7971
387	G	A	-1.9126
388	D	A	-0.6797
389	F	A	1.8848
390	V	A	2.5104
391	V	A	2.0073
392	D	A	-0.3778
393	S	A	-0.3333
394	S	A	-0.3384
395	A	A	0.2604
396	I	A	1.0943
397	E	A	-0.5991
398	A	A	0.3355
399	V	A	1.0133
400	N	A	-0.0452
401	V	A	1.1473
402	D	A	-0.3974
403	V	A	0.7980
404	A	A	-0.3297
405	K	A	-1.6925
406	P	A	-0.6875
407	G	A	0.2343
408	V	A	2.7293
409	V	A	3.7284
410	V	A	3.7197
411	V	A	2.2512
412	G	A	0.0873
413	D	A	-1.2189
414	V	A	0.2349
415	E	A	-0.7245
416	V	A	0.7292
417	S	A	-0.1092
418	E	A	-0.7101
419	V	A	1.1271
420	L	A	0.7701
421	E	A	-1.1323
422	T	A	-1.6958
423	D	A	-2.5697
424	G	A	-1.5249
425	N	A	-0.9720
426	I	A	0.9274
427	P	A	-0.0463
428	D	A	-0.7890
429	V	A	0.3202
430	H	A	-1.5003
431	N	A	-1.8015
432	K	A	-1.7837
433	F	A	0.0330
434	D	A	-0.8351
435	P	A	0.1225
436	I	A	1.0210
437	G	A	-0.5860
438	Q	A	-1.6977
439	G	A	-2.1669
440	E	A	-2.7626
441	G	A	-2.3692
442	G	A	-1.6298
443	E	A	-1.6897
444	V	A	0.2241
445	E	A	-1.0507
446	L	A	0.0216
447	E	A	-1.8790
448	S	A	-2.0598
449	D	A	-3.1305
450	K	A	-2.6399
451	A	A	-1.5316
452	T	A	-1.5952
453	E	A	-2.8208
454	E	A	-3.0592
455	G	A	-2.1394
456	G	A	-1.6522
457	G	A	-1.4187
458	K	A	-0.9780
459	L	A	1.5741
460	V	A	1.8116
461	S	A	-0.3384
462	E	A	-2.2473
463	G	A	-2.5410
464	D	A	-2.1950
465	S	A	-0.3036
466	M	A	1.0719
467	V	A	1.0037
468	D	A	-0.7596
469	S	A	-0.5020
470	S	A	0.6413
471	V	A	2.1771
472	V	A	1.7579
473	D	A	-0.2697
474	S	A	-0.2677
475	V	A	0.4699
476	D	A	-1.2974
477	A	A	-0.9400
478	D	A	-1.3211
479	I	A	0.8216
480	N	A	0.2219
481	V	A	1.2027
482	A	A	-0.3260
483	E	A	-1.5229
484	P	A	-0.9137
485	G	A	0.0625
486	V	A	2.5546
487	V	A	3.7091
488	V	A	3.7724
489	V	A	2.7953
490	G	A	1.0298
491	A	A	-0.2624
492	A	A	-1.1918
493	K	A	-2.5840
494	E	A	-2.2358
495	A	A	0.1261
496	V	A	2.0080
497	I	A	1.6687
498	K	A	-1.6531
499	E	A	-3.5713
500	D	A	-4.3321
501	D	A	-4.3253
502	K	A	-4.2899
503	D	A	-4.3220
504	D	A	-3.5943
505	E	A	-2.9214
506	V	A	-0.8727
507	D	A	-1.9070
508	K	A	-1.9566
509	T	A	-0.3383
510	I	A	1.1241
511	S	A	0.5097
512	N	A	-0.2138
513	I	A	0.1509
514	E	A	-1.9547
515	E	A	-2.7779
516	P	A	-2.8427
517	D	A	-2.8690
518	D	A	-1.9203
519	L	A	0.1187
520	T	A	0.3357
521	A	A	0.4524
522	A	A	0.2487
523	Y	A	0.3794
524	D	A	-1.4653
525	G	A	-1.5168
526	N	A	-1.2448
527	F	A	0.5565
528	E	A	-0.3018
529	L	A	1.3356
530	A	A	0.9855
531	V	A	1.0170
532	K	A	-1.0753
533	E	A	-1.5403
534	I	A	0.4469
535	S	A	-0.5301
536	E	A	-1.8021
537	A	A	-0.9959
538	A	A	-0.8031
539	K	A	-1.3428
540	V	A	-0.0653
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638	E	A	-1.4999
639	M	A	1.0761
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682	I	A	2.1701
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685	D	A	-1.9246
686	S	A	-2.3722
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728	S	A	-1.5332
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732	T	A	-1.7488
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1093	V	A	-1.2477
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1169	A	A	-2.6752
1170	Y	A	-1.7429
1171	F	A	-1.5168
1172	E	A	-2.4759
1173	E	A	-1.4883
1174	Y	A	-0.5843
1175	D	A	-0.7739
1176	Y	A	-0.0233
1177	R	A	0.1719
1178	V	A	0.6419
1179	K	A	-0.4226
1180	L	A	0.0000
1181	L	A	-0.4901
1182	Q	A	-1.2787
1183	K	A	-1.9268
1184	K	A	-3.1497
1185	Q	A	-3.1138
1186	W	A	-2.6323
1187	R	A	-3.5291
1188	E	A	-4.4831
1189	E	A	-4.2526
1190	L	A	-2.9066
1191	K	A	-3.7766
1192	R	A	-4.1703
1193	M	A	-3.1560
1194	K	A	-3.2922
1195	E	A	-4.1785
1196	M	A	-2.4717
1197	K	A	-4.0699
1198	K	A	-4.5314
1199	N	A	-3.7163
1200	G	A	-3.0889
1201	K	A	-4.0219
1202	K	A	-3.5884
1203	L	A	-1.1352
1204	G	A	-1.9176
1205	E	A	-2.8281
1206	S	A	-1.6721
1207	E	A	-1.5947
1208	F	A	1.0845
1209	G	A	0.5660
1210	Y	A	1.0535
1211	P	A	-0.1908
1212	G	A	-1.9101
1213	E	A	-3.5011
1214	E	A	-4.1778
1215	D	A	-4.5580
1216	D	A	-4.3870
1217	P	A	-3.0678
1218	E	A	-3.4684
1219	N	A	-3.1984
1220	G	A	-1.9721
1221	A	A	-0.7779
1222	P	A	-0.2102
1223	A	A	0.3588
1224	A	A	1.0845
1225	V	A	2.1786
1226	P	A	1.6470
1227	V	A	2.2322
1228	P	A	0.4595
1229	L	A	-0.3598
1230	P	A	-1.0783
1231	D	A	-1.5447
1232	M	A	0.3860
1233	V	A	1.6542
1234	L	A	1.1247
1235	P	A	0.4580
1236	P	A	0.1297
1237	S	A	-0.3052
1238	F	A	0.3995
1239	D	A	-2.0195
1240	S	A	-1.8671
1241	D	A	-2.8499
1242	N	A	-2.5789
1243	S	A	-1.2877
1244	A	A	-0.3554
1245	Y	A	0.3594
1246	R	A	-1.3737
1247	Y	A	-0.0407
1248	R	A	-1.4033
1249	Y	A	-0.1757
1250	L	A	1.0219
1251	E	A	0.4742
1252	P	A	0.2322
1253	T	A	0.1249
1254	S	A	-0.6133
1255	Q	A	-0.9658
1256	L	A	0.0639
1257	L	A	-0.2120
1258	T	A	0.1943
1259	R	A	-0.0569
1260	P	A	0.4997
1261	V	A	0.0000
1262	L	A	0.5993
1263	D	A	-0.4267
1264	T	A	-0.1962
1265	H	A	-1.1352
1266	G	A	-0.6557
1267	W	A	-0.0589
1268	D	A	-0.7733
1269	H	A	-1.3368
1270	D	A	-1.1785
1271	C	A	0.1792
1272	G	A	0.0000
1273	Y	A	0.3924
1274	D	A	-0.9246
1275	G	A	0.1938
1276	V	A	1.5248
1277	N	A	0.0000
1278	A	A	0.4408
1279	E	A	-0.5372
1280	H	A	-0.4482
1281	S	A	-0.3211
1282	L	A	0.4865
1283	A	A	0.3021
1284	L	A	0.9965
1285	A	A	0.1345
1286	S	A	-0.3626
1287	R	A	-1.3238
1288	F	A	0.5251
1289	P	A	0.0000
1290	A	A	0.0000
1291	T	A	-0.3734
1292	A	A	0.0628
1293	T	A	0.0000
1294	V	A	0.8440
1295	Q	A	0.7802
1296	V	A	0.7625
1297	T	A	-0.6780
1298	K	A	-2.8101
1299	D	A	-3.5414
1300	K	A	-3.6827
1301	K	A	-3.7153
1302	E	A	-3.7228
1303	F	A	-2.0545
1304	N	A	-1.2252
1305	I	A	0.3774
1306	H	A	0.0000
1307	L	A	0.5246
1308	D	A	-0.0852
1309	S	A	0.2783
1310	S	A	0.3567
1311	V	A	0.9270
1312	S	A	0.0000
1313	A	A	-1.0504
1314	K	A	-3.0453
1315	H	A	-2.7103
1316	G	A	-2.6573
1317	E	A	-3.1353
1318	N	A	-2.9109
1319	G	A	-2.2447
1320	S	A	-1.7907
1321	T	A	-0.5684
1322	M	A	0.0000
1323	A	A	0.3801
1324	G	A	0.6102
1325	F	A	1.3017
1326	D	A	0.0000
1327	I	A	0.9753
1328	Q	A	-0.0140
1329	N	A	-0.6089
1330	V	A	-0.5732
1331	G	A	-1.5704
1332	K	A	-2.3765
1333	Q	A	-1.5424
1334	L	A	-0.2153
1335	A	A	0.0000
1336	Y	A	1.5756
1337	V	A	0.0000
1338	V	A	1.8087
1339	R	A	0.0000
1340	G	A	0.4624
1341	E	A	0.0000
1342	T	A	-0.1092
1343	K	A	-0.7294
1344	F	A	-0.6120
1345	K	A	-1.7462
1346	N	A	-1.5124
1347	L	A	-0.6802
1348	R	A	-2.6892
1349	K	A	-2.2406
1350	N	A	-0.9251
1351	K	A	-1.3448
1352	T	A	-0.0939
1353	T	A	0.0000
1354	V	A	1.2637
1355	G	A	0.0000
1356	G	A	0.9774
1357	S	A	0.0000
1358	V	A	1.5463
1359	T	A	0.0000
1360	F	A	1.4758
1361	L	A	0.0000
1362	G	A	-0.7134
1363	E	A	-1.7493
1364	N	A	0.0000
1365	I	A	0.8055
1366	A	A	0.0000
1367	T	A	0.2844
1368	G	A	0.4728
1369	V	A	1.8731
1370	K	A	0.0000
1371	L	A	1.3140
1372	E	A	0.0000
1373	D	A	0.0234
1374	Q	A	0.0000
1375	I	A	0.4097
1376	A	A	-0.7116
1377	L	A	0.3795
1378	G	A	-1.2498
1379	K	A	-2.3066
1380	R	A	-1.7764
1381	L	A	-0.0488
1382	V	A	0.0000
1383	L	A	1.1665
1384	V	A	0.0000
1385	G	A	0.3999
1386	S	A	0.0000
1387	T	A	0.7591
1388	G	A	0.0000
1389	T	A	0.3418
1390	M	A	0.0000
1391	R	A	-1.7728
1392	S	A	0.0000
1393	Q	A	-1.6932
1394	G	A	-1.5739
1395	D	A	-1.7597
1396	S	A	-1.5597
1397	A	A	0.0000
1398	Y	A	0.3184
1399	G	A	0.0000
1400	A	A	0.4375
1401	N	A	0.3334
1402	L	A	1.3750
1403	E	A	0.7823
1404	V	A	1.1296
1405	R	A	-0.0292
1406	L	A	-0.0804
1407	R	A	-1.4552
1408	E	A	-1.2754
1409	A	A	-1.1087
1410	D	A	-1.2671
1411	F	A	0.0000
1412	P	A	-0.4567
1413	I	A	-0.6071
1414	G	A	0.0000
1415	Q	A	-1.3662
1416	D	A	-1.2554
1417	Q	A	-1.2499
1418	S	A	-0.1502
1419	S	A	0.1114
1420	F	A	1.1460
1421	G	A	0.6198
1422	L	A	0.9453
1423	S	A	0.4257
1424	L	A	0.7198
1425	V	A	0.0000
1426	K	A	-1.2102
1427	W	A	-1.5679
1428	R	A	-2.5792
1429	G	A	-2.1371
1430	D	A	-2.2740
1431	L	A	-0.2563
1432	A	A	-0.0699
1433	L	A	0.6236
1434	G	A	0.1090
1435	A	A	0.2911
1436	N	A	-0.3447
1437	L	A	0.5112
1438	Q	A	-0.3332
1439	S	A	0.0364
1440	Q	A	-0.8188
1441	V	A	0.1791
1442	S	A	-0.5152
1443	V	A	0.3152
1444	G	A	-0.9081
1445	R	A	-1.8342
1446	N	A	-2.1916
1447	S	A	-1.5101
1448	K	A	-1.6405
1449	I	A	0.0519
1450	A	A	-0.3634
1451	L	A	0.8127
1452	R	A	-0.0442
1453	A	A	0.5273
1454	G	A	0.0000
1455	L	A	0.2880
1456	N	A	0.0000
1457	N	A	-0.5807
1458	K	A	-1.4542
1459	M	A	-0.0048
1460	S	A	-0.6725
1461	G	A	-0.6194
1462	Q	A	-0.5734
1463	I	A	1.6245
1464	T	A	0.9609
1465	V	A	1.4869
1466	R	A	-0.9534
1467	T	A	-0.3359
1468	S	A	-1.0833
1469	S	A	-1.2366
1470	S	A	-1.6546
1471	D	A	-2.3144
1472	Q	A	-1.0750
1473	L	A	0.8270
1474	Q	A	0.1430
1475	I	A	1.3800
1476	A	A	1.7471
1477	L	A	2.4438
1478	T	A	2.1086
1479	A	A	2.0424
1480	I	A	3.3323
1481	L	A	3.2438
1482	P	A	2.2303
1483	I	A	3.1789
1484	A	A	2.4642
1485	M	A	2.0486
1486	S	A	1.4725
1487	I	A	2.3134
1488	Y	A	0.8358
1489	K	A	-1.1743
1490	S	A	-0.1056
1491	I	A	0.8790
1492	R	A	-1.8869
1493	P	A	-1.9588
1494	E	A	-2.7638
1495	A	A	-1.8245
1496	T	A	-1.7781
1497	N	A	-2.6893
1498	D	A	-2.9260
1499	K	A	-2.2197
1500	Y	A	0.1541
1501	S	A	0.4222
1502	M	A	1.7266
1503	Y	A	1.9747

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	-0.2735	5.7134
4.5	-0.4036	5.7134
5.0	-0.569	5.7134
5.5	-0.7409	5.7134
6.0	-0.8898	5.7134
6.5	-0.9953	5.7134
7.0	-1.0526	5.7134
7.5	-1.0729	5.7133
8.0	-1.0709	5.7131
8.5	-1.0523	5.7124
9.0	-1.0157	5.7102