Project name: POLRA

Chain sequence(s)	A: MVKEQFRETDVAKKISHICFGMKSPEEMRQQAHIQVVSKNLYSQDNQHAPLLYGVLDHRMGTSEKDRPCETCGKNLADCLGHYGYIDLELPCFHVGYFRAVIGILQMICKTCCHIMLSQEEKKQFLDYLKRPGLTYLQKRGLKKKISDKCRKKNICHHCGAFNGTVKKCGLLKIIHEKYKTNKKVVDPIVSNFLQSFETAIEHNKEVEPLLGRAQENLNPLVVLNLFKRIPAEDVPLLLMNPEAGKPSDLILTRLLVPPLCIRPSVVSDLKSGTNEDDLTMKLTEIIFLNDVIKKHRISGAKTQMIMEDWDFLQLQCALYINSELSGIPLNMAPKKWTRGFVQRLKGKQGRFRGNLSGKRVDFSGRTVISPDPNLRIDEVAVPVHVAKILTFPEKVNKANINFLRKLVQNGPEVHPGANFIQQRHTQMKRFLKYGNREKMAQELKYGDIVERHLIDGDVVLFNRQPSLHKLSIMAHLARVKPHRTFRFNECVCTPYNADFDGDEMNLHLPQTEEAKAEALVLMGTKANLVTPRNGEPLIAAIQDFLTGAYLLTLKDTFFDRAKACQIIASILVGKDEKIKVRLPPPTILKPVTLWTGKQIFSVILRPSDDNPVRANLRTKGKQYCGKGEDLCANDSYVTIQNSELMSGSMDKGTLGSGSKNNIFYILLRDWGQNEAADAMSRLARLAPVYLSNRGFSIGIGDVTPGQGLLKAKYELLNAGYKKCDEYIEALNTGKLQQQPGCTAEETLEALILKELSVIRDHAGSACLRELDKSNSPLTMALCGSKGSFINISQMIACVGQQAISGSRVPDGFENRSLPHFEKHSKLPAAKGFVANSFYSGLTPTEFFFHTMAGREGLVDTAVKTAETGYMQRRLVKSLEDLCSQYDLTVRSSTGDIIQFIYGGDGLDPAAMEGKDEPLEFKRVLDNIKAVFPCPSEPALSKNELILTTESIMKKSEFLCCQDSFLQEIKKFIKGVSEKIKKTRDKYGINDNGTTEPRVLYQLDRITPTQVEKFLETCRDKYMRAQMEPGSAVGALCAQSIGEPGTQMTLKTFHFAGVASMNITLGVPRIKEIINASKAISTPIITAQLDKDDDADYARLVKGRIEKTLLGEISEYIEEVFLPDDCFILVKLSLERIRLLRLEVNAETVRYSICTSKLRVKPGDVAVHGEAVVCVTPRENSKSSMYYVLQFLKEDLPKVVVQGIPEVSRAVIHIDEQSGKEKYKLLVEGDNLRAVMATHGVKGTRTTSNNTYEVEKTLGIEAARTTIINEIQYTMVNHGMSIDRRHVMLLSDLMTYKGEVLGITRFGLAKMKESVLMLASFEKTADHLFDAAYFGQKDSVCGVSECIIMGIPMNIGTGLFKLLHKADRDPNPPKRPLIFDTNEFHIPLVT
Selected Chain(s)	A
Distance of aggregation	5 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 globular. Max 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                                          (00:32:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1c52048d726844/tmp/folded.pdb                 (00:32:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:41:38)

• Minimal score value: -2.4953
• Maximal score value: 2.4969
• Average score: -0.3195
• Total score value: -444.1607

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	1.3788
2	V	A	1.6607
3	K	A	-1.7153
4	E	A	-2.3523
5	Q	A	-1.1753
6	F	A	1.3864
7	R	A	-1.8306
8	E	A	-2.1752
9	T	A	-0.7300
10	D	A	-1.5049
11	V	A	1.3360
12	A	A	0.0567
13	K	A	-1.9975
14	K	A	-1.6866
15	I	A	1.4189
16	S	A	-0.0273
17	H	A	-0.7342
18	I	A	0.3429
19	C	A	0.6162
20	F	A	0.3237
21	G	A	-0.2594
22	M	A	0.0000
23	K	A	-1.1506
24	S	A	-0.2550
25	P	A	-0.3744
26	E	A	-2.1492
27	E	A	-2.2098
28	M	A	-0.4995
29	R	A	-1.9073
30	Q	A	-1.7751
31	Q	A	-0.6872
32	A	A	-0.1487
33	H	A	-0.6447
34	I	A	0.0000
35	Q	A	-0.3396
36	V	A	0.0000
37	V	A	1.2021
38	S	A	-0.0594
39	K	A	-1.4304
40	N	A	-1.1589
41	L	A	0.0918
42	Y	A	0.2533
43	S	A	-0.2069
44	Q	A	-1.4560
45	D	A	-1.8450
46	N	A	-1.7348
47	Q	A	-1.5990
48	H	A	-1.2015
49	A	A	-0.1775
50	P	A	0.0368
51	L	A	0.6469
52	L	A	1.7298
53	Y	A	0.9318
54	G	A	0.0000
55	V	A	0.0000
56	L	A	0.0000
57	D	A	0.0000
58	H	A	-0.2271
59	R	A	-0.7926
60	M	A	0.0000
61	G	A	0.0000
62	T	A	0.0000
63	S	A	-0.2258
64	E	A	-1.2486
65	K	A	-2.1940
66	D	A	-2.2678
67	R	A	-1.3033
68	P	A	-0.5284
69	C	A	0.0000
70	E	A	-1.8832
71	T	A	-0.3001
72	C	A	0.1775
73	G	A	-0.6435
74	K	A	-1.4973
75	N	A	-1.0512
76	L	A	0.2491
77	A	A	-0.1905
78	D	A	-1.7654
79	C	A	0.0308
80	L	A	1.5527
81	G	A	0.2103
82	H	A	-0.0350
83	Y	A	0.3917
84	G	A	0.0000
85	Y	A	0.0000
86	I	A	0.0000
87	D	A	-0.5839
88	L	A	-0.1192
89	E	A	-0.8928
90	L	A	0.0000
91	P	A	0.0000
92	C	A	0.0000
93	F	A	0.0000
94	H	A	-0.0630
95	V	A	0.1848
96	G	A	-0.0564
97	Y	A	0.1090
98	F	A	0.0000
99	R	A	-1.8420
100	A	A	-0.3288
101	V	A	0.0000
102	I	A	0.1843
103	G	A	-0.0177
104	I	A	0.0000
105	L	A	0.0000
106	Q	A	-0.1837
107	M	A	0.0000
108	I	A	0.0000
109	C	A	0.0000
110	K	A	-0.2031
111	T	A	-0.0615
112	C	A	0.1066
113	C	A	0.0000
114	H	A	-0.2987
115	I	A	0.0000
116	M	A	0.0000
117	L	A	0.0000
118	S	A	-0.2454
119	Q	A	-1.5317
120	E	A	-2.0954
121	E	A	-0.6582
122	K	A	0.0000
123	K	A	-1.9155
124	Q	A	-1.5041
125	F	A	0.0000
126	L	A	0.1138
127	D	A	-1.1515
128	Y	A	0.3559
129	L	A	0.0992
130	K	A	-1.9803
131	R	A	-2.1935
132	P	A	-0.6723
133	G	A	-0.4788
134	L	A	0.0993
135	T	A	0.0365
136	Y	A	0.2322
137	L	A	0.3510
138	Q	A	-0.8305
139	K	A	-0.9503
140	R	A	-1.4291
141	G	A	-0.5904
142	L	A	0.0000
143	K	A	-0.7538
144	K	A	-2.0838
145	K	A	-2.0028
146	I	A	0.0000
147	S	A	0.0000
148	D	A	-0.8948
149	K	A	-0.7745
150	C	A	0.0000
151	R	A	-1.6392
152	K	A	-1.9975
153	K	A	-0.8053
154	N	A	-0.7779
155	I	A	1.1716
156	C	A	0.0000
157	H	A	-1.0807
158	H	A	-0.9755
159	C	A	0.1944
160	G	A	-0.3864
161	A	A	-0.0055
162	F	A	0.5241
163	N	A	0.0000
164	G	A	-0.1153
165	T	A	-0.0823
166	V	A	0.0000
167	K	A	-1.0258
168	K	A	-1.8053
169	C	A	-0.2508
170	G	A	-0.3794
171	L	A	0.2498
172	L	A	0.0000
173	K	A	-1.2243
174	I	A	0.0000
175	I	A	0.0000
176	H	A	0.0000
177	E	A	0.0000
178	K	A	-0.2359
179	Y	A	-0.1823
180	K	A	-1.6781
181	T	A	-0.5813
182	N	A	-1.5819
183	K	A	-2.2303
184	K	A	-1.6896
185	V	A	1.7935
186	V	A	1.9686
187	D	A	-0.4286
188	P	A	-0.2417
189	I	A	0.7179
190	V	A	0.0000
191	S	A	-0.3231
192	N	A	-1.2366
193	F	A	0.1797
194	L	A	0.4710
195	Q	A	-1.1238
196	S	A	-0.3101
197	F	A	0.3484
198	E	A	-1.4445
199	T	A	-0.3430
200	A	A	0.0683
201	I	A	-0.1180
202	E	A	-1.9454
203	H	A	-1.4898
204	N	A	-1.4014
205	K	A	-2.1944
206	E	A	-2.0635
207	V	A	-0.3158
208	E	A	-1.8054
209	P	A	-0.2985
210	L	A	1.5021
211	L	A	0.0000
212	G	A	-0.7949
213	R	A	-1.9245
214	A	A	-0.4302
215	Q	A	-0.7091
216	E	A	-0.9074
217	N	A	-1.3755
218	L	A	0.0000
219	N	A	-0.6170
220	P	A	0.0000
221	L	A	0.8282
222	V	A	1.2917
223	V	A	0.0000
224	L	A	0.0047
225	N	A	-0.9332
226	L	A	0.0000
227	F	A	0.0000
228	K	A	-2.0307
229	R	A	-2.1490
230	I	A	0.0000
231	P	A	-0.0235
232	A	A	-0.2717
233	E	A	-1.8095
234	D	A	0.0000
235	V	A	0.0000
236	P	A	-0.0693
237	L	A	0.0000
238	L	A	0.0000
239	L	A	0.0000
240	M	A	0.0000
241	N	A	-0.4539
242	P	A	-0.5467
243	E	A	-1.8441
244	A	A	-0.3672
245	G	A	-0.2461
246	K	A	-1.1174
247	P	A	0.0000
248	S	A	-0.0818
249	D	A	-0.2489
250	L	A	0.0000
251	I	A	0.0000
252	L	A	0.1561
253	T	A	-0.0593
254	R	A	-0.4689
255	L	A	0.0000
256	L	A	0.3143
257	V	A	0.0000
258	P	A	0.0000
259	P	A	0.0000
260	L	A	0.0000
261	C	A	0.7141
262	I	A	1.0912
263	R	A	0.0000
264	P	A	-0.1684
265	S	A	0.2282
266	V	A	2.0904
267	V	A	2.0846
268	S	A	-0.0492
269	D	A	-1.5228
270	L	A	0.9268
271	K	A	-1.4635
272	S	A	-0.5892
273	G	A	-0.4115
274	T	A	-0.0990
275	N	A	-1.3227
276	E	A	-0.5423
277	D	A	-0.5121
278	D	A	-0.9015
279	L	A	0.0000
280	T	A	0.0000
281	M	A	0.4701
282	K	A	-0.1047
283	L	A	0.0000
284	T	A	-0.1260
285	E	A	-0.6637
286	I	A	0.0000
287	I	A	0.0000
288	F	A	1.3620
289	L	A	0.0000
290	N	A	-0.3033
291	D	A	-0.9829
292	V	A	0.1323
293	I	A	0.0000
294	K	A	-1.5175
295	K	A	-1.9419
296	H	A	-0.7564
297	R	A	-0.9319
298	I	A	1.7486
299	S	A	0.0627
300	G	A	-0.5026
301	A	A	-0.3784
302	K	A	-1.7108
303	T	A	-0.5918
304	Q	A	-1.1217
305	M	A	0.3287
306	I	A	0.4123
307	M	A	0.2597
308	E	A	-1.3735
309	D	A	-0.4096
310	W	A	0.0000
311	D	A	-1.6570
312	F	A	0.3974
313	L	A	0.0000
314	Q	A	0.0000
315	L	A	0.0000
316	Q	A	-0.1269
317	C	A	0.0000
318	A	A	0.0000
319	L	A	0.0000
320	Y	A	0.0000
321	I	A	0.1608
322	N	A	-0.1799
323	S	A	-0.3838
324	E	A	-1.7793
325	L	A	-0.1272
326	S	A	-0.2531
327	G	A	-0.4466
328	I	A	0.2155
329	P	A	0.1919
330	L	A	1.2926
331	N	A	-0.9618
332	M	A	-0.0390
333	A	A	0.0455
334	P	A	-0.4110
335	K	A	-2.0231
336	K	A	-1.7848
337	W	A	0.8745
338	T	A	0.0000
339	R	A	-1.7505
340	G	A	0.0000
341	F	A	0.6518
342	V	A	0.2586
343	Q	A	-0.1760
344	R	A	-0.2318
345	L	A	0.0112
346	K	A	-0.8242
347	G	A	-0.9191
348	K	A	-1.9988
349	Q	A	-1.5219
350	G	A	0.0000
351	R	A	-1.8826
352	F	A	0.0000
353	R	A	-0.9877
354	G	A	-0.6142
355	N	A	-0.9376
356	L	A	0.2542
357	S	A	-0.1276
358	G	A	-0.5714
359	K	A	-2.0848
360	R	A	-1.9174
361	V	A	0.6570
362	D	A	-1.4582
363	F	A	0.1553
364	S	A	-0.0243
365	G	A	-0.4092
366	R	A	-1.8774
367	T	A	-0.2780
368	V	A	0.1006
369	I	A	0.0000
370	S	A	-0.1195
371	P	A	-0.1164
372	D	A	0.0000
373	P	A	-0.2766
374	N	A	-1.2816
375	L	A	0.0000
376	R	A	-0.2725
377	I	A	0.0000
378	D	A	0.0000
379	E	A	0.0000
380	V	A	0.0000
381	A	A	0.0000
382	V	A	0.0000
383	P	A	0.0000
384	V	A	0.3741
385	H	A	-0.8560
386	V	A	0.0149
387	A	A	0.0000
388	K	A	-0.1076
389	I	A	1.9282
390	L	A	0.0000
391	T	A	0.0000
392	F	A	0.0000
393	P	A	-0.1340
394	E	A	-0.5034
395	K	A	-1.2729
396	V	A	0.0000
397	N	A	-1.5784
398	K	A	-1.9181
399	A	A	-0.2840
400	N	A	-0.1392
401	I	A	-0.0249
402	N	A	-1.0645
403	F	A	0.6751
404	L	A	0.0000
405	R	A	-1.0372
406	K	A	-1.8320
407	L	A	0.0000
408	V	A	0.0000
409	Q	A	-1.0485
410	N	A	-0.3727
411	G	A	0.0000
412	P	A	-0.2149
413	E	A	-0.7378
414	V	A	1.4992
415	H	A	0.0575
416	P	A	-0.1822
417	G	A	0.0000
418	A	A	0.0000
419	N	A	0.0000
420	F	A	0.5465
421	I	A	0.0000
422	Q	A	-0.5212
423	Q	A	-0.8195
424	R	A	-2.1020
425	H	A	-1.3350
426	T	A	-0.4635
427	Q	A	-1.0224
428	M	A	0.5444
429	K	A	-1.7856
430	R	A	-2.0284
431	F	A	0.3094
432	L	A	0.0000
433	K	A	-1.0381
434	Y	A	1.0523
435	G	A	-0.0883
436	N	A	-0.8690
437	R	A	-0.7032
438	E	A	-1.8629
439	K	A	-1.9488
440	M	A	-0.1726
441	A	A	0.0000
442	Q	A	-1.5241
443	E	A	-2.0344
444	L	A	0.0000
445	K	A	-1.4574
446	Y	A	0.9826
447	G	A	0.1342
448	D	A	0.0000
449	I	A	0.1823
450	V	A	0.0000
451	E	A	-0.2132
452	R	A	0.0000
453	H	A	0.0000
454	L	A	0.0000
455	I	A	0.0314
456	D	A	-1.8219
457	G	A	-0.6704
458	D	A	0.0000
459	V	A	0.0000
460	V	A	0.0000
461	L	A	0.1818
462	F	A	0.0000
463	N	A	-0.1423
464	R	A	-0.5242
465	Q	A	-1.3320
466	P	A	-0.6094
467	S	A	-0.2455
468	L	A	0.2682
469	H	A	-0.2529
470	K	A	-1.0431
471	L	A	0.0000
472	S	A	0.0000
473	I	A	0.6655
474	M	A	0.0000
475	A	A	0.0000
476	H	A	0.0000
477	L	A	0.2008
478	A	A	0.0000
479	R	A	-0.4682
480	V	A	0.0697
481	K	A	-0.6871
482	P	A	-0.5557
483	H	A	-1.3646
484	R	A	-2.0222
485	T	A	-0.3385
486	F	A	0.0000
487	R	A	-0.5872
488	F	A	0.0000
489	N	A	0.0000
490	E	A	-0.2019
491	C	A	0.0000
492	V	A	0.0000
493	C	A	0.0723
494	T	A	-0.1453
495	P	A	0.0000
496	Y	A	0.0000
497	N	A	-1.2749
498	A	A	0.0000
499	D	A	-1.6690
500	F	A	0.0244
501	D	A	-1.7538
502	G	A	-0.8656
503	D	A	-0.8483
504	E	A	-1.8451
505	M	A	0.0000
506	N	A	-0.3937
507	L	A	0.0000
508	H	A	-0.2398
509	L	A	0.0000
510	P	A	0.0000
511	Q	A	-0.2798
512	T	A	-0.4251
513	E	A	-2.1764
514	E	A	-2.1427
515	A	A	-0.3384
516	K	A	-0.3710
517	A	A	-0.1476
518	E	A	-0.9433
519	A	A	0.0000
520	L	A	1.3122
521	V	A	2.1336
522	L	A	1.3843
523	M	A	0.4838
524	G	A	0.0000
525	T	A	0.0000
526	K	A	-0.5220
527	A	A	-0.0417
528	N	A	0.0000
529	L	A	0.0000
530	V	A	0.1767
531	T	A	0.0183
532	P	A	-0.0918
533	R	A	-0.3297
534	N	A	0.0000
535	G	A	0.0000
536	E	A	-0.1867
537	P	A	0.0000
538	L	A	0.2817
539	I	A	0.0000
540	A	A	0.0000
541	A	A	0.0000
542	I	A	0.1300
543	Q	A	-0.9566
544	D	A	-1.9113
545	F	A	0.0000
546	L	A	0.0000
547	T	A	0.0000
548	G	A	0.0000
549	A	A	0.0000
550	Y	A	0.1268
551	L	A	0.0000
552	L	A	0.0000
553	T	A	0.0000
554	L	A	-0.0652
555	K	A	-1.9817
556	D	A	-2.0991
557	T	A	-0.1137
558	F	A	1.1809
559	F	A	0.0000
560	D	A	-1.2474
561	R	A	-1.9988
562	A	A	-0.5543
563	K	A	-1.6699
564	A	A	0.0000
565	C	A	0.1461
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1208	S	A	-0.5461
1209	R	A	-1.8825
1210	A	A	0.0000
1211	V	A	0.2326
1212	I	A	0.3063
1213	H	A	-0.1160
1214	I	A	0.8444
1215	D	A	-0.5322
1216	E	A	-2.1007
1217	Q	A	-1.5595
1218	S	A	-0.5099
1219	G	A	-0.8088
1220	K	A	-2.1176
1221	E	A	-2.2438
1222	K	A	-0.9182
1223	Y	A	0.0824
1224	K	A	-0.2742
1225	L	A	0.0000
1226	L	A	0.2163
1227	V	A	0.0000
1228	E	A	-0.3208
1229	G	A	0.0000
1230	D	A	-0.5632
1231	N	A	-0.3764
1232	L	A	0.0000
1233	R	A	-1.8414
1234	A	A	-0.3219
1235	V	A	0.0000
1236	M	A	0.1428
1237	A	A	0.0847
1238	T	A	-0.1805
1239	H	A	-1.0006
1240	G	A	-0.1966
1241	V	A	0.0209
1242	K	A	-0.7894
1243	G	A	-0.3273
1244	T	A	-0.4348
1245	R	A	-1.8568
1246	T	A	0.0000
1247	T	A	-0.0659
1248	S	A	0.0000
1249	N	A	-0.1253
1250	N	A	0.0000
1251	T	A	0.0000
1252	Y	A	0.3293
1253	E	A	-0.2048
1254	V	A	0.0000
1255	E	A	-0.5761
1256	K	A	-1.7476
1257	T	A	-0.1471
1258	L	A	0.9322
1259	G	A	0.0899
1260	I	A	0.1152
1261	E	A	-1.7856
1262	A	A	-0.3230
1263	A	A	0.0000
1264	R	A	-0.6854
1265	T	A	-0.1313
1266	T	A	0.0000
1267	I	A	0.0000
1268	I	A	-0.0032
1269	N	A	-1.2724
1270	E	A	-0.4582
1271	I	A	0.0000
1272	Q	A	-0.3848
1273	Y	A	1.0834
1274	T	A	0.0000
1275	M	A	0.0000
1276	V	A	1.6408
1277	N	A	-0.1498
1278	H	A	0.0000
1279	G	A	-0.2885
1280	M	A	0.0000
1281	S	A	-0.1100
1282	I	A	0.1348
1283	D	A	-0.2501
1284	R	A	-0.4936
1285	R	A	0.0000
1286	H	A	0.0000
1287	V	A	0.0000
1288	M	A	0.1367
1289	L	A	0.0000
1290	L	A	0.0000
1291	S	A	0.0000
1292	D	A	-0.1752
1293	L	A	0.0000
1294	M	A	0.0000
1295	T	A	0.0000
1296	Y	A	0.2465
1297	K	A	-0.7816
1298	G	A	-0.7678
1299	E	A	-0.9690
1300	V	A	0.0460
1301	L	A	0.0000
1302	G	A	-0.1011
1303	I	A	0.0000
1304	T	A	-0.1398
1305	R	A	-0.3598
1306	F	A	1.8138
1307	G	A	0.0000
1308	L	A	0.0000
1309	A	A	-0.0805
1310	K	A	-0.5059
1311	M	A	0.0000
1312	K	A	-0.3225
1313	E	A	-0.7742
1314	S	A	-0.1591
1315	V	A	0.0000
1316	L	A	0.0000
1317	M	A	0.0000
1318	L	A	0.0000
1319	A	A	0.0000
1320	S	A	0.0000
1321	F	A	0.0000
1322	E	A	-0.3791
1323	K	A	-0.9124
1324	T	A	0.0000
1325	A	A	0.0000
1326	D	A	-1.8168
1327	H	A	-0.4271
1328	L	A	0.2926
1329	F	A	0.2336
1330	D	A	-0.7421
1331	A	A	0.0000
1332	A	A	0.0000
1333	Y	A	0.0000
1334	F	A	0.1752
1335	G	A	-0.1087
1336	Q	A	-0.4581
1337	K	A	-1.6282
1338	D	A	0.0000
1339	S	A	-0.1522
1340	V	A	0.1947
1341	C	A	0.1483
1342	G	A	0.0000
1343	V	A	0.1782
1344	S	A	0.0000
1345	E	A	0.0000
1346	C	A	0.0000
1347	I	A	1.2734
1348	I	A	0.5352
1349	M	A	0.2715
1350	G	A	-0.3491
1351	I	A	0.2211
1352	P	A	-0.1324
1353	M	A	0.1825
1354	N	A	-0.4958
1355	I	A	0.0000
1356	G	A	-0.2222
1357	T	A	-0.1243
1358	G	A	-0.2544
1359	L	A	0.5407
1360	F	A	1.5459
1361	K	A	-1.0870
1362	L	A	1.5153
1363	L	A	1.6475
1364	H	A	-1.0117
1365	K	A	-1.8745
1366	A	A	-0.6088
1367	D	A	-2.1154
1368	R	A	-2.4953
1369	D	A	-2.1751
1370	P	A	-0.8062
1371	N	A	-1.3659
1372	P	A	-0.5337
1373	P	A	-0.6111
1374	K	A	-2.0887
1375	R	A	-2.2059
1376	P	A	-0.4520
1377	L	A	1.0683
1378	I	A	2.4969
1379	F	A	1.9868
1380	D	A	-1.4298
1381	T	A	-0.5699
1382	N	A	-1.6028
1383	E	A	-1.6993
1384	F	A	1.4406
1385	H	A	-0.2411
1386	I	A	1.7922
1387	P	A	0.3904
1388	L	A	1.8228
1389	V	A	2.0410
1390	T	A	0.2512

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	-0.2872	4.6856
4.5	-0.3154	4.6462
5.0	-0.3489	4.6462
5.5	-0.3804	4.6462
6.0	-0.4021	4.6462
6.5	-0.4091	4.6462
7.0	-0.4023	4.6462
7.5	-0.3869	4.6462
8.0	-0.3669	4.6462
8.5	-0.3434	4.6462
9.0	-0.3163	4.6462