Project name: OR10A5D full

Chain sequence(s)	1: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 0: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 3: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 2: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 5: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 4: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 7: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 6: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 8: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; A: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; C: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; B: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; E: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; D: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; G: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; F: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; I: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; H: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; K: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; J: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; M: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; L: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; O: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; N: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Q: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; P: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; S: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; R: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; U: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; T: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; W: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; V: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Y: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; X: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Z: ADSPPVLRLAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
Selected Chain(s)	1,0,3,2,5,4,7,6,8,A,C,B,E,D,G,F,I,H,K,J,M,L,O,N,Q,P,S,R,U,T,W,V,Y,X,Z
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:35:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/12105638030c024/tmp/folded.pdb                (00:35:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:46:54)

• Minimal score value: -2.534
• Maximal score value: 2.8315
• Average score: -0.0076
• Total score value: -13.3347

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	A	A	-0.9393
2	D	A	-1.9275
3	S	A	-0.9002
4	P	A	-0.2229
5	P	A	0.4242
6	V	A	2.0835
7	L	A	1.4489
8	R	A	0.2285
9	L	A	1.0686
10	A	A	1.1468
11	F	A	0.6516
12	N	A	-0.4350
13	S	A	-0.0186
14	L	A	0.7314
15	Q	A	-0.0521
16	A	A	-0.3642
17	S	A	-0.2069
18	A	A	0.0000
19	T	A	-0.1825
20	E	A	-0.8592
21	Y	A	0.1997
22	I	A	0.2998
23	G	A	-0.2141
24	Y	A	-0.0576
25	A	A	0.2954
26	W	A	0.4664
27	A	A	0.4140
28	M	A	0.3673
29	V	A	0.0000
30	V	A	0.5618
31	V	A	0.6863
32	I	A	0.1519
33	V	A	0.0000
34	G	A	0.0732
35	A	A	0.0000
36	T	A	-0.5225
37	I	A	0.0000
38	G	A	0.0000
39	I	A	0.0000
40	K	A	-1.5153
41	L	A	0.0000
42	F	A	0.0000
43	K	A	-1.5128
44	K	A	-1.0974
45	F	A	0.0000
46	T	A	-0.6493
47	S	A	-0.6522
48	K	A	-0.6722
49	A	A	0.0000
50	S	A	-0.3674
1	A	B	-0.9282
2	D	B	-2.0456
3	S	B	-0.9794
4	P	B	-0.3634
5	P	B	0.3986
6	V	B	2.0405
7	L	B	1.2462
8	R	B	0.1180
9	L	B	1.2212
10	A	B	0.9591
11	F	B	0.2931
12	N	B	-0.7272
13	S	B	-0.2489
14	L	B	0.3328
15	Q	B	-0.2557
16	A	B	-0.4324
17	S	B	-0.1837
18	A	B	0.0000
19	T	B	0.0211
20	E	B	-0.4140
21	Y	B	0.9295
22	I	B	0.6799
23	G	B	0.0053
24	Y	B	0.0790
25	A	B	0.4532
26	W	B	0.4895
27	A	B	0.3254
28	M	B	0.0000
29	V	B	0.0000
30	V	B	0.6006
31	V	B	0.4808
32	I	B	0.2696
33	V	B	0.0000
34	G	B	0.0984
35	A	B	0.0000
36	T	B	-0.2897
37	I	B	0.0000
38	G	B	0.0000
39	I	B	0.0000
40	K	B	-1.3487
41	L	B	0.0000
42	F	B	0.0000
43	K	B	-1.3413
44	K	B	-1.1403
45	F	B	0.0000
46	T	B	-0.7364
47	S	B	-0.6700
48	K	B	0.0000
49	A	B	0.0000
50	S	B	-0.4077
1	A	C	-0.9414
2	D	C	-1.8833
3	S	C	-0.8402
4	P	C	-0.1725
5	P	C	0.5287
6	V	C	2.1924
7	L	C	1.6333
8	R	C	0.5575
9	L	C	1.3216
10	A	C	1.3075
11	F	C	0.7696
12	N	C	-0.2480
13	S	C	0.1055
14	L	C	0.7880
15	Q	C	0.1517
16	A	C	-0.1753
17	S	C	0.0054
18	A	C	0.0000
19	T	C	0.1246
20	E	C	-0.1182
21	Y	C	0.4734
22	I	C	0.5088
23	G	C	0.0427
24	Y	C	0.1286
25	A	C	0.4144
26	W	C	0.6196
27	A	C	0.6006
28	M	C	0.3560
29	V	C	0.0000
30	V	C	0.7318
31	V	C	0.6851
32	I	C	0.2622
33	V	C	0.0000
34	G	C	0.0952
35	A	C	0.0000
36	T	C	-0.2481
37	I	C	0.0000
38	G	C	0.0000
39	I	C	0.0000
40	K	C	-1.1464
41	L	C	0.0000
42	F	C	0.0000
43	K	C	-0.9971
44	K	C	-0.9205
45	F	C	0.0000
46	T	C	-0.6037
47	S	C	-0.4926
48	K	C	0.0000
49	A	C	0.0000
50	S	C	-0.4447
1	A	D	-0.9369
2	D	D	-1.8664
3	S	D	-0.8226
4	P	D	-0.1235
5	P	D	0.5617
6	V	D	2.2113
7	L	D	1.7147
8	R	D	0.6082
9	L	D	1.2253
10	A	D	1.2108
11	F	D	0.6338
12	N	D	-0.5043
13	S	D	-0.0707
14	L	D	0.6003
15	Q	D	0.0300
16	A	D	-0.2548
17	S	D	-0.0272
18	A	D	0.0000
19	T	D	0.2845
20	E	D	0.0727
21	Y	D	1.0746
22	I	D	0.8355
23	G	D	0.2239
24	Y	D	0.4187
25	A	D	0.5575
26	W	D	0.5998
27	A	D	0.6263
28	M	D	0.5085
29	V	D	0.0000
30	V	D	0.6930
31	V	D	0.7252
32	I	D	0.2239
33	V	D	0.0000
34	G	D	0.1423
35	A	D	0.0000
36	T	D	-0.2904
37	I	D	0.0000
38	G	D	0.0000
39	I	D	0.0000
40	K	D	-1.1852
41	L	D	0.0000
42	F	D	0.0000
43	K	D	-1.0892
44	K	D	-1.0072
45	F	D	0.0000
46	T	D	-0.6418
47	S	D	-0.5199
48	K	D	0.0000
49	A	D	0.0000
50	S	D	-0.4309
1	A	E	-1.0371
2	D	E	-1.9107
3	S	E	-0.5042
4	P	E	-0.0377
5	P	E	0.9961
6	V	E	2.6793
7	L	E	2.5424
8	R	E	1.0892
9	L	E	1.8679
10	A	E	2.0595
11	F	E	2.0742
12	N	E	0.7929
13	S	E	0.8111
14	L	E	1.3465
15	Q	E	0.2427
16	A	E	0.2538
17	S	E	0.7259
18	A	E	0.6907
19	T	E	0.4516
20	E	E	0.3117
21	Y	E	1.8669
22	I	E	2.0435
23	G	E	0.8712
24	Y	E	1.0602
25	A	E	1.6009
26	W	E	1.7012
27	A	E	1.4255
28	M	E	0.0000
29	V	E	1.9058
30	V	E	1.9921
31	V	E	1.6793
32	I	E	2.2736
33	V	E	2.0880
34	G	E	1.3186
35	A	E	0.9352
36	T	E	0.6687
37	I	E	0.2210
38	G	E	0.0000
39	I	E	0.0000
40	K	E	-1.9250
41	L	E	0.0000
42	F	E	0.0000
43	K	E	-2.3848
44	K	E	-1.9621
45	F	E	0.0000
46	T	E	-1.0402
47	S	E	-0.9013
48	K	E	0.0000
49	A	E	0.0000
50	S	E	-0.5206
1	A	F	-0.9381
2	D	F	-2.0783
3	S	F	-0.8288
4	P	F	-0.0631
5	P	F	1.0073
6	V	F	2.7519
7	L	F	2.5520
8	R	F	1.2255
9	L	F	2.2005
10	A	F	2.1407
11	F	F	2.2473
12	N	F	0.2675
13	S	F	0.5606
14	L	F	1.1433
15	Q	F	-0.2590
16	A	F	-0.0778
17	S	F	0.3548
18	A	F	0.4343
19	T	F	0.3172
20	E	F	0.2154
21	Y	F	1.7698
22	I	F	1.9408
23	G	F	0.9187
24	Y	F	1.0019
25	A	F	1.6164
26	W	F	1.7178
27	A	F	1.3518
28	M	F	1.4214
29	V	F	1.7446
30	V	F	1.7360
31	V	F	1.4623
32	I	F	1.6303
33	V	F	1.4122
34	G	F	0.8737
35	A	F	0.5434
36	T	F	0.3449
37	I	F	-0.1341
38	G	F	0.0000
39	I	F	-0.8226
40	K	F	-2.0868
41	L	F	0.0000
42	F	F	0.0000
43	K	F	-2.5340
44	K	F	-1.9708
45	F	F	0.0000
46	T	F	-1.0626
47	S	F	-0.8620
48	K	F	0.0000
49	A	F	0.0000
50	S	F	-0.3800
1	A	G	-0.9387
2	D	G	-2.0968
3	S	G	-0.8754
4	P	G	-0.1056
5	P	G	0.9169
6	V	G	2.6370
7	L	G	2.3449
8	R	G	1.0154
9	L	G	2.0712
10	A	G	2.0082
11	F	G	2.0636
12	N	G	0.1671
13	S	G	0.4966
14	L	G	1.0909
15	Q	G	-0.2909
16	A	G	-0.1482
17	S	G	0.2667
18	A	G	0.3108
19	T	G	0.1861
20	E	G	0.1923
21	Y	G	1.6162
22	I	G	1.7109
23	G	G	1.0416
24	Y	G	1.0013
25	A	G	1.7189
26	W	G	2.1911
27	A	G	1.5413
28	M	G	0.0000
29	V	G	2.0967
30	V	G	1.8056
31	V	G	1.5810
32	I	G	2.0731
33	V	G	1.5324
34	G	G	0.8098
35	A	G	0.7574
36	T	G	0.4346
37	I	G	-0.0020
38	G	G	0.0000
39	I	G	0.0000
40	K	G	-1.8095
41	L	G	0.0000
42	F	G	0.0000
43	K	G	-2.1392
44	K	G	-1.6545
45	F	G	0.0000
46	T	G	-0.8837
47	S	G	-0.8023
48	K	G	0.0000
49	A	G	0.0000
50	S	G	-0.3887
1	A	H	-0.9378
2	D	H	-2.0882
3	S	H	-0.8286
4	P	H	-0.0561
5	P	H	1.0350
6	V	H	2.8019
7	L	H	2.6664
8	R	H	1.2346
9	L	H	2.2238
10	A	H	2.1876
11	F	H	2.2986
12	N	H	0.3174
13	S	H	0.6088
14	L	H	1.2049
15	Q	H	-0.1256
16	A	H	0.0082
17	S	H	0.6149
18	A	H	0.5332
19	T	H	0.4161
20	E	H	0.3705
21	Y	H	1.9175
22	I	H	2.1376
23	G	H	1.0388
24	Y	H	1.2427
25	A	H	1.7971
26	W	H	1.9085
27	A	H	1.6398
28	M	H	1.5463
29	V	H	1.8566
30	V	H	2.0457
31	V	H	1.5369
32	I	H	1.7126
33	V	H	1.7169
34	G	H	1.1893
35	A	H	0.6532
36	T	H	0.5286
37	I	H	0.1892
38	G	H	0.0000
39	I	H	-0.7001
40	K	H	-2.0163
41	L	H	0.0000
42	F	H	0.0000
43	K	H	-2.4162
44	K	H	-1.9856
45	F	H	0.0000
46	T	H	-1.2226
47	S	H	-0.9700
48	K	H	-0.8512
49	A	H	0.0000
50	S	H	-0.4555
1	A	I	-0.9806
2	D	I	-1.7117
3	S	I	-0.4002
4	P	I	0.0108
5	P	I	1.0465
6	V	I	2.8315
7	L	I	2.5244
8	R	I	1.3575
9	L	I	2.0848
10	A	I	2.1978
11	F	I	2.2485
12	N	I	0.8411
13	S	I	0.8725
14	L	I	1.4551
15	Q	I	0.3416
16	A	I	0.3533
17	S	I	0.8737
18	A	I	0.8345
19	T	I	0.6509
20	E	I	0.6948
21	Y	I	2.0649
22	I	I	2.1175
23	G	I	1.0988
24	Y	I	1.1515
25	A	I	1.5985
26	W	I	1.5331
27	A	I	1.2652
28	M	I	1.3250
29	V	I	1.4796
30	V	I	1.7775
31	V	I	1.4995
32	I	I	1.9458
33	V	I	1.5243
34	G	I	1.0742
35	A	I	0.8427
36	T	I	0.5740
37	I	I	0.2753
38	G	I	0.0000
39	I	I	-0.7014
40	K	I	-1.9183
41	L	I	0.0000
42	F	I	0.0000
43	K	I	-2.4170
44	K	I	-2.0035
45	F	I	0.0000
46	T	I	-1.0549
47	S	I	-0.8894
48	K	I	0.0000
49	A	I	0.0000
50	S	I	-0.3742
1	A	J	-0.9379
2	D	J	-1.8918
3	S	J	-1.0894
4	P	J	-0.5287
5	P	J	-0.1730
6	V	J	0.6331
7	L	J	0.0000
8	R	J	-0.4978
9	L	J	0.3969
10	A	J	0.0000
11	F	J	-0.2577
12	N	J	-1.0681
13	S	J	-0.6755
14	L	J	0.0000
15	Q	J	-0.7101
16	A	J	-0.7832
17	S	J	-0.8004
18	A	J	0.0000
19	T	J	-0.5104
20	E	J	-1.0205
21	Y	J	-0.0678
22	I	J	0.2158
23	G	J	0.0304
24	Y	J	1.0001
25	A	J	0.0000
26	W	J	1.2761
27	A	J	1.5086
28	M	J	1.5050
29	V	J	0.0000
30	V	J	2.3800
31	V	J	2.4980
32	I	J	1.6028
33	V	J	0.0000
34	G	J	0.7384
35	A	J	0.6436
36	T	J	0.3192
37	I	J	0.1045
38	G	J	0.1219
39	I	J	0.6553
40	K	J	0.0496
41	L	J	1.2585
42	F	J	1.9996
43	K	J	0.3015
44	K	J	0.0515
45	F	J	1.4632
46	T	J	0.3549
47	S	J	-0.4859
48	K	J	-1.2264
49	A	J	-0.5459
50	S	J	-0.4857
1	A	K	-0.9459
2	D	K	-2.0254
3	S	K	-0.9981
4	P	K	-0.4108
5	P	K	-0.0066
6	V	K	1.1733
7	L	K	0.6217
8	R	K	-0.1723
9	L	K	1.0997
10	A	K	0.0000
11	F	K	0.0000
12	N	K	-0.9841
13	S	K	-0.4858
14	L	K	0.0000
15	Q	K	-0.6193
16	A	K	-0.7342
17	S	K	-0.7836
18	A	K	0.0000
19	T	K	-0.5072
20	E	K	-1.1153
21	Y	K	-0.2208
22	I	K	0.0673
23	G	K	-0.0954
24	Y	K	0.6936
25	A	K	0.0000
26	W	K	1.3305
27	A	K	1.4505
28	M	K	1.5423
29	V	K	0.0000
30	V	K	2.2835
31	V	K	2.4859
32	I	K	1.5813
33	V	K	0.0000
34	G	K	0.7183
35	A	K	0.6829
36	T	K	0.0000
37	I	K	0.2850
38	G	K	0.1586
39	I	K	0.7183
40	K	K	0.1383
41	L	K	1.2964
42	F	K	2.0341
43	K	K	0.3441
44	K	K	0.1151
45	F	K	1.4943
46	T	K	0.3711
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14	L	Y	0.0000
15	Q	Y	-0.5743
16	A	Y	-0.5325
17	S	Y	-0.4977
18	A	Y	0.0000
19	T	Y	-0.2157
20	E	Y	-0.5001
21	Y	Y	0.0000
22	I	Y	-0.0001
23	G	Y	-0.1847
24	Y	Y	-0.1806
25	A	Y	0.0000
26	W	Y	0.3498
27	A	Y	0.2322
28	M	Y	0.0000
29	V	Y	0.0000
30	V	Y	0.6689
31	V	Y	0.5355
32	I	Y	0.0000
33	V	Y	0.0000
34	G	Y	0.0815
35	A	Y	0.0000
36	T	Y	-0.3241
37	I	Y	0.0000
38	G	Y	0.0000
39	I	Y	0.0000
40	K	Y	-1.3900
41	L	Y	0.0000
42	F	Y	0.0000
43	K	Y	-1.1318
44	K	Y	-0.9494
45	F	Y	0.0000
46	T	Y	-0.6453
47	S	Y	-0.4849
48	K	Y	0.0000
49	A	Y	0.0000
50	S	Y	-0.4441
1	A	Z	-0.9486
2	D	Z	-2.0266
3	S	Z	-0.9803
4	P	Z	-0.5640
5	P	Z	-0.2194
6	V	Z	0.8348
7	L	Z	0.0000
8	R	Z	-0.2592
9	L	Z	0.9723
10	A	Z	0.0000
11	F	Z	0.0000
12	N	Z	-1.0069
13	S	Z	-0.5305
14	L	Z	0.0000
15	Q	Z	-0.6195
16	A	Z	-0.5539
17	S	Z	-0.5241
18	A	Z	0.0000
19	T	Z	-0.2217
20	E	Z	-0.5275
21	Y	Z	0.0000
22	I	Z	-0.0360
23	G	Z	-0.1754
24	Y	Z	-0.1017
25	A	Z	0.0000
26	W	Z	0.0000
27	A	Z	0.2782
28	M	Z	0.0000
29	V	Z	0.0000
30	V	Z	0.6482
31	V	Z	0.3631
32	I	Z	0.0000
33	V	Z	0.0000
34	G	Z	0.0589
35	A	Z	0.0000
36	T	Z	-0.2843
37	I	Z	0.0000
38	G	Z	0.0000
39	I	Z	0.0000
40	K	Z	-1.1857
41	L	Z	0.0000
42	F	Z	0.0000
43	K	Z	-1.1160
44	K	Z	-0.9101
45	F	Z	0.0000
46	T	Z	-0.6237
47	S	Z	-0.5166
48	K	Z	0.0000
49	A	Z	0.0000
50	S	Z	-0.4445
1	A	0	-0.9416
2	D	0	-2.0194
3	S	0	-1.0560
4	P	0	-0.5104
5	P	0	-0.1596
6	V	0	0.8942
7	L	0	0.0000
8	R	0	-0.3778
9	L	0	0.7352
10	A	0	0.0000
11	F	0	0.0000
12	N	0	-0.8576
13	S	0	-0.5426
14	L	0	0.0000
15	Q	0	-0.6721
16	A	0	-0.6390
17	S	0	-0.6809
18	A	0	0.0000
19	T	0	-0.4901
20	E	0	-1.1581
21	Y	0	-0.5687
22	I	0	-0.1198
23	G	0	-0.4009
24	Y	0	-0.3798
25	A	0	0.0000
26	W	0	0.3687
27	A	0	0.3717
28	M	0	0.0000
29	V	0	0.0000
30	V	0	0.7113
31	V	0	0.5182
32	I	0	0.0000
33	V	0	0.0000
34	G	0	0.0836
35	A	0	0.0000
36	T	0	-0.2385
37	I	0	0.0000
38	G	0	0.0000
39	I	0	0.0000
40	K	0	-1.1823
41	L	0	0.0000
42	F	0	0.0000
43	K	0	-1.0897
44	K	0	-0.9725
45	F	0	0.0000
46	T	0	0.0000
47	S	0	-0.5262
48	K	0	0.0000
49	A	0	0.0000
50	S	0	-0.3743
1	A	1	-0.9193
2	D	1	-1.9414
3	S	1	-1.0615
4	P	1	-0.5009
5	P	1	-0.2529
6	V	1	0.6585
7	L	1	0.0000
8	R	1	-0.5470
9	L	1	0.6460
10	A	1	0.0000
11	F	1	0.0000
12	N	1	-1.1932
13	S	1	-0.7237
14	L	1	0.0000
15	Q	1	-0.7733
16	A	1	-0.6974
17	S	1	-0.6855
18	A	1	0.0000
19	T	1	-0.4590
20	E	1	-0.9315
21	Y	1	0.0000
22	I	1	-0.1812
23	G	1	-0.3896
24	Y	1	0.0000
25	A	1	0.0000
26	W	1	0.2600
27	A	1	0.1501
28	M	1	0.0000
29	V	1	0.0000
30	V	1	0.6906
31	V	1	0.4841
32	I	1	0.0000
33	V	1	0.0000
34	G	1	0.1210
35	A	1	0.0000
36	T	1	-0.2020
37	I	1	0.0000
38	G	1	0.0000
39	I	1	0.0000
40	K	1	-0.9551
41	L	1	0.0000
42	F	1	0.0000
43	K	1	-0.8660
44	K	1	-0.7925
45	F	1	0.0000
46	T	1	-0.4556
47	S	1	-0.4699
48	K	1	0.0000
49	A	1	0.0000
50	S	1	-0.3840
1	A	2	-0.9452
2	D	2	-1.8848
3	S	2	-1.0321
4	P	2	-0.4504
5	P	2	-0.0702
6	V	2	0.9951
7	L	2	0.0000
8	R	2	-0.3845
9	L	2	0.7914
10	A	2	0.0000
11	F	2	0.0000
12	N	2	-1.0363
13	S	2	-0.5505
14	L	2	0.0000
15	Q	2	-0.6617
16	A	2	-0.6467
17	S	2	-0.6372
18	A	2	0.0000
19	T	2	-0.4288
20	E	2	-0.9565
21	Y	2	-0.4432
22	I	2	-0.1061
23	G	2	-0.2993
24	Y	2	-0.3461
25	A	2	0.0000
26	W	2	0.2990
27	A	2	0.2107
28	M	2	0.0000
29	V	2	0.0000
30	V	2	0.5847
31	V	2	0.3004
32	I	2	0.0000
33	V	2	0.0000
34	G	2	-0.0402
35	A	2	0.0000
36	T	2	-0.3983
37	I	2	0.0000
38	G	2	0.0000
39	I	2	0.0000
40	K	2	-1.3543
41	L	2	0.0000
42	F	2	0.0000
43	K	2	-1.1954
44	K	2	-1.1139
45	F	2	0.0000
46	T	2	-0.5424
47	S	2	-0.5658
48	K	2	0.0000
49	A	2	0.0000
50	S	2	-0.4012
1	A	3	-0.9444
2	D	3	-1.9003
3	S	3	-1.0921
4	P	3	-0.5546
5	P	3	-0.2044
6	V	3	0.8875
7	L	3	0.6456
8	R	3	-0.3242
9	L	3	0.5539
10	A	3	0.0000
11	F	3	0.0415
12	N	3	-1.0191
13	S	3	-0.5243
14	L	3	0.0000
15	Q	3	-0.6557
16	A	3	-0.5750
17	S	3	-0.4394
18	A	3	0.0000
19	T	3	-0.2569
20	E	3	-0.5636
21	Y	3	0.0000
22	I	3	-0.0561
23	G	3	-0.1831
24	Y	3	-0.0116
25	A	3	0.0000
26	W	3	0.3697
27	A	3	0.4296
28	M	3	0.0000
29	V	3	0.0000
30	V	3	0.7141
31	V	3	0.5404
32	I	3	0.0000
33	V	3	0.0000
34	G	3	0.0561
35	A	3	0.0000
36	T	3	-0.2488
37	I	3	0.0000
38	G	3	0.0000
39	I	3	0.0000
40	K	3	-1.1501
41	L	3	0.0000
42	F	3	0.0000
43	K	3	-1.0638
44	K	3	-1.0073
45	F	3	0.0000
46	T	3	-0.6442
47	S	3	-0.5828
48	K	3	0.0000
49	A	3	0.0000
50	S	3	-0.4220
1	A	4	-0.9378
2	D	4	-2.0048
3	S	4	-1.0681
4	P	4	-0.5408
5	P	4	-0.1742
6	V	4	0.8465
7	L	4	0.8544
8	R	4	-0.3033
9	L	4	0.6236
10	A	4	0.0000
11	F	4	-0.0791
12	N	4	-0.9322
13	S	4	-0.5007
14	L	4	0.0000
15	Q	4	-0.4535
16	A	4	-0.4811
17	S	4	-0.4393
18	A	4	0.0000
19	T	4	-0.2291
20	E	4	-0.5907
21	Y	4	-0.4641
22	I	4	-0.0740
23	G	4	-0.2178
24	Y	4	-0.1339
25	A	4	0.0000
26	W	4	0.3639
27	A	4	0.4233
28	M	4	0.0000
29	V	4	0.0000
30	V	4	0.7445
31	V	4	0.5897
32	I	4	0.0000
33	V	4	0.0000
34	G	4	0.1023
35	A	4	0.0000
36	T	4	-0.2635
37	I	4	0.0000
38	G	4	0.0000
39	I	4	0.0000
40	K	4	-0.9961
41	L	4	0.0000
42	F	4	0.0000
43	K	4	-1.1180
44	K	4	-0.9283
45	F	4	0.0000
46	T	4	-0.6396
47	S	4	-0.5385
48	K	4	0.0000
49	A	4	0.0000
50	S	4	-0.4959
1	A	5	-0.9396
2	D	5	-1.9013
3	S	5	-1.0943
4	P	5	-0.5518
5	P	5	-0.1549
6	V	5	0.8112
7	L	5	0.8471
8	R	5	-0.2525
9	L	5	0.3696
10	A	5	0.0000
11	F	5	0.0000
12	N	5	-1.1344
13	S	5	-0.7032
14	L	5	0.0000
15	Q	5	-0.9178
16	A	5	-0.7533
17	S	5	-0.6764
18	A	5	0.0000
19	T	5	-0.4671
20	E	5	-0.8828
21	Y	5	0.0000
22	I	5	-0.1241
23	G	5	-0.3445
24	Y	5	-0.2845
25	A	5	0.0000
26	W	5	0.3634
27	A	5	0.4088
28	M	5	0.0000
29	V	5	0.0000
30	V	5	0.7031
31	V	5	0.5437
32	I	5	0.0000
33	V	5	0.0000
34	G	5	0.0839
35	A	5	0.0000
36	T	5	-0.3092
37	I	5	0.0000
38	G	5	0.0000
39	I	5	0.0000
40	K	5	-1.3502
41	L	5	0.0000
42	F	5	0.0000
43	K	5	-1.1074
44	K	5	-0.9429
45	F	5	0.0000
46	T	5	-0.5750
47	S	5	-0.5471
48	K	5	0.0000
49	A	5	0.0000
50	S	5	-0.3380
1	A	6	-0.9380
2	D	6	-1.9510
3	S	6	-1.2449
4	P	6	-0.6893
5	P	6	-0.2311
6	V	6	0.8778
7	L	6	0.6577
8	R	6	-0.5091
9	L	6	0.0280
10	A	6	0.0000
11	F	6	-0.0454
12	N	6	-1.1132
13	S	6	-0.4723
14	L	6	0.0000
15	Q	6	-0.5427
16	A	6	-0.6479
17	S	6	-0.6618
18	A	6	0.0000
19	T	6	-0.5117
20	E	6	-1.3245
21	Y	6	-0.7888
22	I	6	-0.2298
23	G	6	-0.4675
24	Y	6	-0.4379
25	A	6	0.0000
26	W	6	0.2565
27	A	6	0.3361
28	M	6	0.0000
29	V	6	0.0000
30	V	6	0.6073
31	V	6	0.4942
32	I	6	0.0000
33	V	6	0.0000
34	G	6	0.1896
35	A	6	0.0000
36	T	6	-0.2526
37	I	6	0.0000
38	G	6	0.0000
39	I	6	0.0000
40	K	6	-1.1264
41	L	6	0.0000
42	F	6	0.0000
43	K	6	-1.0373
44	K	6	-0.9881
45	F	6	0.0000
46	T	6	-0.5676
47	S	6	-0.5243
48	K	6	0.0000
49	A	6	0.0000
50	S	6	-0.3540
1	A	7	-0.9111
2	D	7	-1.9891
3	S	7	-0.9368
4	P	7	-0.5315
5	P	7	-0.0084
6	V	7	1.2189
7	L	7	1.2464
8	R	7	0.2508
9	L	7	1.1981
10	A	7	0.0000
11	F	7	0.3321
12	N	7	-0.7682
13	S	7	-0.3450
14	L	7	0.0000
15	Q	7	-0.6111
16	A	7	-0.6776
17	S	7	-0.5227
18	A	7	0.0000
19	T	7	-0.3905
20	E	7	-0.9244
21	Y	7	0.0000
22	I	7	-0.1393
23	G	7	-0.3007
24	Y	7	-0.1812
25	A	7	0.0000
26	W	7	0.3148
27	A	7	0.4416
28	M	7	0.0000
29	V	7	0.0000
30	V	7	0.6163
31	V	7	0.5853
32	I	7	0.0000
33	V	7	0.0000
34	G	7	0.0687
35	A	7	0.0000
36	T	7	-0.2877
37	I	7	0.0000
38	G	7	0.0000
39	I	7	0.0000
40	K	7	-1.2888
41	L	7	0.0000
42	F	7	0.0000
43	K	7	-1.1013
44	K	7	-1.0855
45	F	7	0.0000
46	T	7	-0.6627
47	S	7	-0.6284
48	K	7	0.0000
49	A	7	0.0000
50	S	7	-0.4336
1	A	8	-0.9424
2	D	8	-1.8993
3	S	8	-0.8862
4	P	8	-0.1944
5	P	8	0.4913
6	V	8	2.1382
7	L	8	1.5386
8	R	8	0.3892
9	L	8	1.1908
10	A	8	1.1927
11	F	8	0.5931
12	N	8	-0.5041
13	S	8	-0.0528
14	L	8	0.6604
15	Q	8	0.0727
16	A	8	-0.2470
17	S	8	0.0665
18	A	8	0.0000
19	T	8	0.1948
20	E	8	-0.2291
21	Y	8	0.6018
22	I	8	0.7483
23	G	8	0.0526
24	Y	8	0.0757
25	A	8	0.4294
26	W	8	0.5450
27	A	8	0.5178
28	M	8	0.4183
29	V	8	0.0000
30	V	8	0.6305
31	V	8	0.6119
32	I	8	0.1413
33	V	8	0.0000
34	G	8	0.1064
35	A	8	0.0000
36	T	8	-0.3354
37	I	8	0.0000
38	G	8	0.0000
39	I	8	0.0000
40	K	8	-1.4647
41	L	8	0.0000
42	F	8	0.0000
43	K	8	-1.3272
44	K	8	-1.4081
45	F	8	0.0000
46	T	8	-0.7409
47	S	8	-0.7048
48	K	8	0.0000
49	A	8	0.0000
50	S	8	-0.3785

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	0.2647	5.0321
4.5	0.2345	5.0202
5.0	0.2021	5.0038
5.5	0.1737	4.9858
6.0	0.1564	4.969
6.5	0.1545	4.956
7.0	0.1665	4.9486
7.5	0.1874	5.1579
8.0	0.2142	5.4324
8.5	0.247	5.708
9.0	0.2856	5.9788