Project name: OR10A3 full

Chain sequence(s)	1: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 0: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 3: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 2: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 5: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 4: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 7: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 6: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 8: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; A: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; C: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; B: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; E: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; D: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; G: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; F: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; I: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; H: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; K: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; J: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; M: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; L: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; O: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; N: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Q: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; P: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; S: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; R: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; U: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; T: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; W: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; V: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Y: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; X: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Z: AGHEAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
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                                          (00:31:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7833e2816d73cfb/tmp/folded.pdb                (00:31:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:44:55)

• Minimal score value: -2.6679
• Maximal score value: 2.5018
• Average score: -0.1708
• Total score value: -274.9132

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
5	A	A	-0.6613
6	G	A	-1.0954
7	H	A	-1.4559
8	E	A	-1.4760
9	A	A	-0.9055
10	A	A	-0.5397
11	F	A	-0.3306
12	N	A	-0.9743
13	S	A	-0.2921
14	L	A	0.6049
15	Q	A	0.0116
16	A	A	-0.2679
17	S	A	-0.1846
18	A	A	0.0000
19	T	A	-0.1431
20	E	A	-0.9699
21	Y	A	0.2602
22	I	A	0.4279
23	G	A	-0.2066
24	Y	A	-0.0470
25	A	A	0.3754
26	W	A	0.3803
27	A	A	0.4614
28	M	A	0.4029
29	V	A	0.0000
30	V	A	0.1452
31	V	A	0.6252
32	I	A	0.0000
33	V	A	0.0000
34	G	A	-0.0474
35	A	A	0.0000
36	T	A	-0.2511
37	I	A	0.0000
38	G	A	0.0000
39	I	A	0.0000
40	K	A	-1.0786
41	L	A	0.0000
42	F	A	0.0000
43	K	A	-1.0413
44	K	A	-0.9281
45	F	A	0.0000
46	T	A	-0.6735
47	S	A	-0.6749
48	K	A	-0.5707
49	A	A	0.0000
50	S	A	-0.5243
5	A	B	-0.6794
6	G	B	-1.1320
7	H	B	-1.5108
8	E	B	-1.5858
9	A	B	-0.9834
10	A	B	-0.7072
11	F	B	0.0000
12	N	B	-1.1836
13	S	B	-0.4227
14	L	B	0.4965
15	Q	B	-0.0760
16	A	B	-0.3267
17	S	B	-0.1993
18	A	B	0.0000
19	T	B	-0.1337
20	E	B	-0.9103
21	Y	B	-0.0748
22	I	B	0.3943
23	G	B	-0.2204
24	Y	B	-0.1027
25	A	B	0.3935
26	W	B	0.5053
27	A	B	0.5030
28	M	B	0.5491
29	V	B	0.2954
30	V	B	0.5534
31	V	B	0.6429
32	I	B	0.4332
33	V	B	0.0000
34	G	B	0.0097
35	A	B	0.0000
36	T	B	-0.1835
37	I	B	0.0000
38	G	B	0.0000
39	I	B	0.0000
40	K	B	-1.0881
41	L	B	0.0000
42	F	B	0.0000
43	K	B	-1.0151
44	K	B	-0.9598
45	F	B	0.0000
46	T	B	-0.5961
47	S	B	-0.5046
48	K	B	0.0000
49	A	B	0.0000
50	S	B	-0.3992
5	A	C	-0.7037
6	G	C	-1.1551
7	H	C	-1.4822
8	E	C	-1.5819
9	A	C	-1.0521
10	A	C	-0.7574
11	F	C	0.0000
12	N	C	-1.3840
13	S	C	-0.5031
14	L	C	0.4172
15	Q	C	-0.1331
16	A	C	-0.4245
17	S	C	-0.4374
18	A	C	0.0000
19	T	C	-0.3010
20	E	C	-1.2427
21	Y	C	-0.4580
22	I	C	0.2317
23	G	C	-0.2494
24	Y	C	-0.2241
25	A	C	0.4190
26	W	C	0.6861
27	A	C	0.6280
28	M	C	0.4727
29	V	C	0.0000
30	V	C	0.5958
31	V	C	0.7995
32	I	C	0.4646
33	V	C	0.0000
34	G	C	0.1166
35	A	C	0.0000
36	T	C	-0.2252
37	I	C	0.0000
38	G	C	0.0000
39	I	C	0.0000
40	K	C	-1.0707
41	L	C	0.0000
42	F	C	0.0000
43	K	C	-0.9617
44	K	C	-0.8761
45	F	C	0.0000
46	T	C	-0.5936
47	S	C	-0.5002
48	K	C	0.0000
49	A	C	0.0000
50	S	C	-0.5151
5	A	D	-0.6858
6	G	D	-1.0568
7	H	D	-1.7059
8	E	D	-1.5935
9	A	D	-1.0166
10	A	D	-0.7987
11	F	D	-0.7606
12	N	D	-1.4570
13	S	D	-0.7585
14	L	D	-0.0546
15	Q	D	-0.4656
16	A	D	-0.5897
17	S	D	-0.4726
18	A	D	0.0000
19	T	D	-0.2489
20	E	D	-0.9506
21	Y	D	0.2456
22	I	D	0.4074
23	G	D	-0.2243
24	Y	D	-0.0423
25	A	D	0.3814
26	W	D	0.3843
27	A	D	0.4597
28	M	D	0.4685
29	V	D	0.0000
30	V	D	0.4540
31	V	D	0.6649
32	I	D	0.4414
33	V	D	0.0000
34	G	D	-0.0553
35	A	D	0.0840
36	T	D	-0.2134
37	I	D	0.0000
38	G	D	0.0000
39	I	D	0.0000
40	K	D	-1.1050
41	L	D	0.0000
42	F	D	0.0000
43	K	D	-1.0465
44	K	D	-0.9692
45	F	D	0.0000
46	T	D	-0.6109
47	S	D	-0.5265
48	K	D	0.0000
49	A	D	0.0000
50	S	D	-0.5080
5	A	E	-0.8969
6	G	E	-1.3255
7	H	E	-1.7661
8	E	E	-1.9268
9	A	E	-1.0288
10	A	E	-0.2382
11	F	E	0.4980
12	N	E	-0.8804
13	S	E	-0.0684
14	L	E	0.9350
15	Q	E	-0.2149
16	A	E	-0.2715
17	S	E	-0.3474
18	A	E	-0.2511
19	T	E	-0.3914
20	E	E	-1.3819
21	Y	E	-0.2399
22	I	E	1.1308
23	G	E	0.2149
24	Y	E	0.2462
25	A	E	1.0696
26	W	E	1.1603
27	A	E	1.1344
28	M	E	1.3699
29	V	E	1.3432
30	V	E	1.2543
31	V	E	1.6694
32	I	E	2.2621
33	V	E	1.6028
34	G	E	0.8056
35	A	E	0.8397
36	T	E	0.6591
37	I	E	0.2838
38	G	E	0.0000
39	I	E	-0.6885
40	K	E	-1.9632
41	L	E	0.0000
42	F	E	0.0000
43	K	E	-2.0160
44	K	E	-1.8147
45	F	E	0.0000
46	T	E	-0.9320
47	S	E	-0.7817
48	K	E	0.0000
49	A	E	0.0000
50	S	E	-0.3254
5	A	F	-0.8318
6	G	F	-1.2693
7	H	F	-1.6741
8	E	F	-1.7237
9	A	F	-0.9661
10	A	F	-0.2368
11	F	F	0.4731
12	N	F	-0.9280
13	S	F	-0.1052
14	L	F	0.8542
15	Q	F	-0.4378
16	A	F	-0.2564
17	S	F	-0.0999
18	A	F	0.0532
19	T	F	-0.1003
20	E	F	-0.8653
21	Y	F	0.3403
22	I	F	1.6311
23	G	F	0.5267
24	Y	F	0.5890
25	A	F	1.1108
26	W	F	1.1466
27	A	F	1.0383
28	M	F	1.3746
29	V	F	1.2076
30	V	F	1.1333
31	V	F	1.3881
32	I	F	1.7110
33	V	F	1.3581
34	G	F	0.6508
35	A	F	0.7474
36	T	F	0.4887
37	I	F	0.1571
38	G	F	0.0000
39	I	F	-0.7512
40	K	F	-1.9768
41	L	F	0.0000
42	F	F	0.0000
43	K	F	-2.4854
44	K	F	-1.9727
45	F	F	0.0000
46	T	F	-1.0974
47	S	F	-0.8981
48	K	F	0.0000
49	A	F	0.0000
50	S	F	-0.3436
5	A	G	-0.9194
6	G	G	-1.3558
7	H	G	-1.8117
8	E	G	-1.9900
9	A	G	-1.1150
10	A	G	-0.3678
11	F	G	0.2733
12	N	G	-1.0576
13	S	G	-0.1877
14	L	G	0.7759
15	Q	G	-0.5049
16	A	G	-0.2987
17	S	G	-0.1242
18	A	G	0.0189
19	T	G	-0.1336
20	E	G	-0.8530
21	Y	G	0.2656
22	I	G	1.5184
23	G	G	0.4770
24	Y	G	0.4802
25	A	G	1.0495
26	W	G	1.1128
27	A	G	1.0431
28	M	G	1.2764
29	V	G	1.2040
30	V	G	1.1514
31	V	G	1.4571
32	I	G	1.8687
33	V	G	1.3402
34	G	G	0.7901
35	A	G	0.7276
36	T	G	0.5345
37	I	G	0.0457
38	G	G	0.0000
39	I	G	-0.7260
40	K	G	-1.9490
41	L	G	0.0000
42	F	G	0.0000
43	K	G	-2.4808
44	K	G	-2.0870
45	F	G	0.0000
46	T	G	-1.1097
47	S	G	-0.9642
48	K	G	0.0000
49	A	G	0.0000
50	S	G	-0.3630
5	A	H	-0.9150
6	G	H	-1.3481
7	H	H	-1.8046
8	E	H	-1.9822
9	A	H	-1.0763
10	A	H	-0.3050
11	F	H	0.3791
12	N	H	-0.9435
13	S	H	-0.1092
14	L	H	0.9817
15	Q	H	-0.1162
16	A	H	-0.0285
17	S	H	0.1372
18	A	H	0.2703
19	T	H	0.1787
20	E	H	-0.3032
21	Y	H	0.5175
22	I	H	1.6748
23	G	H	0.7203
24	Y	H	0.6497
25	A	H	1.2173
26	W	H	1.3533
27	A	H	1.1818
28	M	H	1.3916
29	V	H	1.3899
30	V	H	1.2948
31	V	H	1.5848
32	I	H	1.9632
33	V	H	1.5433
34	G	H	0.9422
35	A	H	0.0000
36	T	H	0.5930
37	I	H	0.1451
38	G	H	0.0000
39	I	H	-0.7700
40	K	H	-2.1345
41	L	H	0.0000
42	F	H	0.0000
43	K	H	-2.5351
44	K	H	-2.0067
45	F	H	0.0000
46	T	H	-1.2110
47	S	H	-0.9989
48	K	H	-0.8318
49	A	H	0.0000
50	S	H	-0.4208
5	A	I	-0.9026
6	G	I	-1.3302
7	H	I	-1.7724
8	E	I	-1.9417
9	A	I	-1.0385
10	A	I	-0.2457
11	F	I	0.4909
12	N	I	-0.8938
13	S	I	-0.0771
14	L	I	1.1044
15	Q	I	-0.2142
16	A	I	-0.2399
17	S	I	-0.2982
18	A	I	-0.2054
19	T	I	-0.3313
20	E	I	-1.3661
21	Y	I	-0.1773
22	I	I	1.1081
23	G	I	0.2688
24	Y	I	0.2570
25	A	I	1.0469
26	W	I	1.2051
27	A	I	1.0273
28	M	I	1.1211
29	V	I	1.1776
30	V	I	1.1763
31	V	I	1.2291
32	I	I	1.5201
33	V	I	1.1421
34	G	I	0.5061
35	A	I	0.6365
36	T	I	0.4198
37	I	I	-0.0238
38	G	I	0.0000
39	I	I	-0.8571
40	K	I	-1.9997
41	L	I	0.0000
42	F	I	0.0000
43	K	I	-2.6679
44	K	I	-2.2098
45	F	I	0.0000
46	T	I	-1.1706
47	S	I	-1.0233
48	K	I	0.0000
49	A	I	0.0000
50	S	I	-0.4696
5	A	J	-0.2449
6	G	J	-0.1457
7	H	J	0.0000
8	E	J	-1.3946
9	A	J	-0.8041
10	A	J	0.0000
11	F	J	0.0000
12	N	J	-1.6913
13	S	J	-1.0300
14	L	J	0.0000
15	Q	J	-1.0151
16	A	J	-0.8485
17	S	J	-0.8510
18	A	J	0.0000
19	T	J	-0.5615
20	E	J	-1.0982
21	Y	J	-0.1003
22	I	J	0.1553
23	G	J	-0.0329
24	Y	J	0.7984
25	A	J	0.0000
26	W	J	1.4047
27	A	J	1.4737
28	M	J	1.5047
29	V	J	0.0000
30	V	J	2.2926
31	V	J	2.4895
32	I	J	1.6654
33	V	J	0.0000
34	G	J	0.7200
35	A	J	0.5390
36	T	J	0.4161
37	I	J	0.1974
38	G	J	0.2683
39	I	J	0.7776
40	K	J	0.3322
41	L	J	1.4298
42	F	J	2.0997
43	K	J	0.3904
44	K	J	0.1908
45	F	J	1.5264
46	T	J	0.3919
47	S	J	-0.4832
48	K	J	-1.2233
49	A	J	-0.5457
50	S	J	-0.4884
5	A	K	-0.3157
6	G	K	-0.1536
7	H	K	0.0000
8	E	K	-1.3775
9	A	K	-0.8542
10	A	K	0.0000
11	F	K	0.0000
12	N	K	-1.6955
13	S	K	-1.0393
14	L	K	0.0000
15	Q	K	-1.0014
16	A	K	-0.8512
17	S	K	-0.8605
18	A	K	0.0000
19	T	K	-0.5906
20	E	K	-1.1301
21	Y	K	-0.1225
22	I	K	0.1216
23	G	K	-0.0536
24	Y	K	0.7687
25	A	K	0.0000
26	W	K	1.3755
27	A	K	1.4694
28	M	K	1.4601
29	V	K	0.0000
30	V	K	2.2868
31	V	K	2.5018
32	I	K	1.6293
33	V	K	0.0000
34	G	K	0.7376
35	A	K	0.5428
36	T	K	0.0000
37	I	K	0.1338
38	G	K	0.1851
39	I	K	0.6981
40	K	K	0.1139
41	L	K	1.2542
42	F	K	1.9748
43	K	K	0.2262
44	K	K	0.0247
45	F	K	1.4431
46	T	K	0.3296
47	S	K	-0.5078
48	K	K	-1.2374
49	A	K	-0.5551
50	S	K	-0.4834
5	A	L	-0.3022
6	G	L	-0.1624
7	H	L	0.0000
8	E	L	-1.3395
9	A	L	-0.8378
10	A	L	0.0000
11	F	L	0.0000
12	N	L	-1.6900
13	S	L	-1.0324
14	L	L	0.0000
15	Q	L	-0.9951
16	A	L	-0.8303
17	S	L	-0.8267
18	A	L	0.0000
19	T	L	-0.5482
20	E	L	-1.0394
21	Y	L	-0.0969
22	I	L	0.1360
23	G	L	-0.0223
24	Y	L	0.7889
25	A	L	0.0000
26	W	L	1.3682
27	A	L	1.4636
28	M	L	1.4741
29	V	L	0.0000
30	V	L	2.2817
31	V	L	2.4829
32	I	L	1.6160
33	V	L	0.0000
34	G	L	0.7305
35	A	L	0.6515
36	T	L	0.3301
37	I	L	0.0843
38	G	L	0.1270
39	I	L	0.6644
40	K	L	0.0070
41	L	L	1.2285
42	F	L	1.9841
43	K	L	0.2749
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25	A	0	0.0000
26	W	0	0.1070
27	A	0	0.2191
28	M	0	0.0000
29	V	0	0.0000
30	V	0	0.2566
31	V	0	0.4675
32	I	0	0.0000
33	V	0	0.0000
34	G	0	-0.0058
35	A	0	0.0085
36	T	0	0.0000
37	I	0	0.0000
38	G	0	0.0000
39	I	0	0.0000
40	K	0	-1.0131
41	L	0	0.0000
42	F	0	0.0000
43	K	0	-0.9666
44	K	0	-0.9417
45	F	0	0.0000
46	T	0	-0.5996
47	S	0	-0.5118
48	K	0	0.0000
49	A	0	0.0000
50	S	0	-0.3714
5	A	1	-0.3314
6	G	1	-0.2286
7	H	1	0.0000
8	E	1	-1.3919
9	A	1	-0.9334
10	A	1	0.0000
11	F	1	0.0000
12	N	1	-1.7357
13	S	1	-1.0560
14	L	1	0.0000
15	Q	1	-0.9542
16	A	1	-0.7771
17	S	1	-0.7074
18	A	1	0.0000
19	T	1	-0.4887
20	E	1	-1.0688
21	Y	1	0.0000
22	I	1	-0.0829
23	G	1	-0.3703
24	Y	1	-0.3943
25	A	1	0.0000
26	W	1	0.2227
27	A	1	0.2280
28	M	1	0.0000
29	V	1	0.0000
30	V	1	0.3073
31	V	1	0.4638
32	I	1	0.0000
33	V	1	0.0000
34	G	1	-0.0299
35	A	1	0.0000
36	T	1	-0.2115
37	I	1	0.0000
38	G	1	0.0000
39	I	1	0.0000
40	K	1	-1.1906
41	L	1	0.0000
42	F	1	0.0000
43	K	1	-1.0985
44	K	1	-1.1223
45	F	1	0.0000
46	T	1	-0.6464
47	S	1	-0.5544
48	K	1	0.0000
49	A	1	0.0000
50	S	1	-0.3698
5	A	2	-0.3091
6	G	2	-0.3349
7	H	2	0.0000
8	E	2	-1.5748
9	A	2	-0.9134
10	A	2	0.0000
11	F	2	0.0000
12	N	2	-1.4150
13	S	2	-0.8780
14	L	2	0.0000
15	Q	2	-0.7689
16	A	2	-0.6645
17	S	2	-0.6571
18	A	2	0.0000
19	T	2	-0.4875
20	E	2	-1.0896
21	Y	2	0.0000
22	I	2	-0.1045
23	G	2	-0.3827
24	Y	2	-0.3840
25	A	2	0.0000
26	W	2	0.1987
27	A	2	0.2269
28	M	2	0.0000
29	V	2	0.0000
30	V	2	0.2739
31	V	2	0.4207
32	I	2	0.0000
33	V	2	0.0000
34	G	2	-0.0569
35	A	2	0.0000
36	T	2	-0.2732
37	I	2	0.0000
38	G	2	0.0000
39	I	2	0.0000
40	K	2	-1.1800
41	L	2	0.0000
42	F	2	0.0000
43	K	2	-0.9508
44	K	2	-0.9127
45	F	2	0.0000
46	T	2	-0.5812
47	S	2	-0.4865
48	K	2	0.0000
49	A	2	0.0000
50	S	2	-0.3889
5	A	3	0.1365
6	G	3	0.0000
7	H	3	-0.2704
8	E	3	-1.0678
9	A	3	-0.5185
10	A	3	0.0000
11	F	3	0.0000
12	N	3	-1.5545
13	S	3	-0.7859
14	L	3	0.0000
15	Q	3	-0.4982
16	A	3	-0.5613
17	S	3	-0.5262
18	A	3	0.0000
19	T	3	-0.3657
20	E	3	-0.9874
21	Y	3	0.0000
22	I	3	-0.1669
23	G	3	-0.3801
24	Y	3	-0.3805
25	A	3	0.0000
26	W	3	0.2037
27	A	3	0.2147
28	M	3	0.0000
29	V	3	0.0000
30	V	3	0.2840
31	V	3	0.4353
32	I	3	0.0000
33	V	3	0.0000
34	G	3	-0.0301
35	A	3	0.0000
36	T	3	-0.2683
37	I	3	0.0000
38	G	3	0.0000
39	I	3	0.0000
40	K	3	-1.1209
41	L	3	0.0000
42	F	3	0.0000
43	K	3	-0.8920
44	K	3	-0.7956
45	F	3	0.0000
46	T	3	-0.5521
47	S	3	-0.4363
48	K	3	0.0000
49	A	3	0.0000
50	S	3	-0.3681
5	A	4	0.0429
6	G	4	0.0000
7	H	4	-0.4949
8	E	4	-1.1372
9	A	4	-0.5710
10	A	4	0.0000
11	F	4	-0.5116
12	N	4	-1.3812
13	S	4	-0.6797
14	L	4	0.0000
15	Q	4	-0.6887
16	A	4	-0.6134
17	S	4	-0.4753
18	A	4	0.0000
19	T	4	-0.3775
20	E	4	-0.9386
21	Y	4	0.0000
22	I	4	-0.1204
23	G	4	-0.3381
24	Y	4	-0.3617
25	A	4	0.0000
26	W	4	0.2856
27	A	4	0.2206
28	M	4	0.0000
29	V	4	0.0000
30	V	4	0.2148
31	V	4	0.3879
32	I	4	0.0000
33	V	4	0.0000
34	G	4	0.0441
35	A	4	0.0000
36	T	4	-0.3222
37	I	4	0.0000
38	G	4	0.0000
39	I	4	0.0000
40	K	4	-1.3090
41	L	4	0.0000
42	F	4	0.0000
43	K	4	-1.0881
44	K	4	-0.9321
45	F	4	0.0000
46	T	4	-0.6225
47	S	4	-0.5081
48	K	4	-0.5478
49	A	4	0.0000
50	S	4	-0.5317
5	A	5	0.1547
6	G	5	0.0000
7	H	5	-0.3686
8	E	5	-1.0021
9	A	5	-0.4674
10	A	5	0.0000
11	F	5	-0.5297
12	N	5	-1.4512
13	S	5	-0.7133
14	L	5	0.0000
15	Q	5	-0.8369
16	A	5	-0.7852
17	S	5	-0.6609
18	A	5	0.0000
19	T	5	-0.6083
20	E	5	-1.4404
21	Y	5	0.0000
22	I	5	-0.2346
23	G	5	-0.4846
24	Y	5	-0.5545
25	A	5	0.0000
26	W	5	0.1854
27	A	5	0.2237
28	M	5	0.0000
29	V	5	0.0000
30	V	5	0.3059
31	V	5	0.4489
32	I	5	0.0000
33	V	5	0.0000
34	G	5	-0.0148
35	A	5	0.0000
36	T	5	-0.2154
37	I	5	0.0000
38	G	5	0.0000
39	I	5	0.0000
40	K	5	-1.0801
41	L	5	0.0000
42	F	5	0.0000
43	K	5	-1.0135
44	K	5	-0.8799
45	F	5	0.0000
46	T	5	-0.5648
47	S	5	-0.4896
48	K	5	0.0000
49	A	5	0.0000
50	S	5	-0.4563
5	A	6	0.1371
6	G	6	0.0000
7	H	6	-0.4294
8	E	6	-1.0772
9	A	6	-0.4986
10	A	6	0.0000
11	F	6	-0.5653
12	N	6	-1.4224
13	S	6	-0.7245
14	L	6	0.0000
15	Q	6	-0.5647
16	A	6	-0.5841
17	S	6	-0.5499
18	A	6	0.0000
19	T	6	-0.4146
20	E	6	-1.1068
21	Y	6	0.0000
22	I	6	-0.1857
23	G	6	-0.4142
24	Y	6	-0.3949
25	A	6	0.0000
26	W	6	0.2903
27	A	6	0.2316
28	M	6	0.0000
29	V	6	0.0000
30	V	6	0.3042
31	V	6	0.4783
32	I	6	0.0000
33	V	6	0.0000
34	G	6	-0.1215
35	A	6	0.0000
36	T	6	-0.2482
37	I	6	0.0000
38	G	6	0.0000
39	I	6	0.0000
40	K	6	-1.2342
41	L	6	0.0000
42	F	6	0.0000
43	K	6	-1.0143
44	K	6	-0.9269
45	F	6	0.0000
46	T	6	-0.5907
47	S	6	-0.4782
48	K	6	0.0000
49	A	6	0.0000
50	S	6	-0.4499
5	A	7	0.1746
6	G	7	0.0000
7	H	7	-0.2934
8	E	7	-0.9433
9	A	7	-0.4569
10	A	7	0.0000
11	F	7	-0.4741
12	N	7	-1.4377
13	S	7	-0.7165
14	L	7	0.0000
15	Q	7	-0.7944
16	A	7	-0.8799
17	S	7	-0.7954
18	A	7	0.0000
19	T	7	-0.8537
20	E	7	-1.9569
21	Y	7	-1.1862
22	I	7	-0.4018
23	G	7	-0.7044
24	Y	7	-0.6563
25	A	7	0.0000
26	W	7	0.0832
27	A	7	0.2302
28	M	7	0.0000
29	V	7	0.0000
30	V	7	0.2738
31	V	7	0.4605
32	I	7	0.0000
33	V	7	0.0000
34	G	7	-0.1256
35	A	7	0.0000
36	T	7	-0.2215
37	I	7	0.0000
38	G	7	0.0000
39	I	7	0.0000
40	K	7	-1.1495
41	L	7	0.0000
42	F	7	0.0000
43	K	7	-0.9985
44	K	7	-0.9182
45	F	7	0.0000
46	T	7	-0.6348
47	S	7	-0.5558
48	K	7	-0.5688
49	A	7	0.0000
50	S	7	-0.4592
5	A	8	-0.6418
6	G	8	-1.0400
7	H	8	-1.7210
8	E	8	-1.5027
9	A	8	-0.9454
10	A	8	-0.7031
11	F	8	-0.5940
12	N	8	-1.2453
13	S	8	-0.5265
14	L	8	0.4493
15	Q	8	0.0627
16	A	8	-0.3350
17	S	8	-0.3912
18	A	8	0.1810
19	T	8	-0.1108
20	E	8	-1.0131
21	Y	8	-0.2144
22	I	8	0.3170
23	G	8	-0.3625
24	Y	8	-0.3407
25	A	8	0.2470
26	W	8	0.3655
27	A	8	0.2930
28	M	8	0.3481
29	V	8	0.0000
30	V	8	0.4990
31	V	8	0.7582
32	I	8	0.4202
33	V	8	0.0000
34	G	8	-0.0255
35	A	8	0.0000
36	T	8	-0.1979
37	I	8	0.0000
38	G	8	0.0000
39	I	8	0.0000
40	K	8	-0.9671
41	L	8	0.0000
42	F	8	0.0000
43	K	8	-0.9760
44	K	8	-0.9372
45	F	8	0.0000
46	T	8	-0.6074
47	S	8	-0.5015
48	K	8	0.0000
49	A	8	0.0000
50	S	8	-0.4179

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	0.0203	4.3248
4.5	-0.0056	4.3335
5.0	-0.037	4.3586
5.5	-0.0637	4.4209
6.0	-0.0751	4.5441
6.5	-0.065	4.7328
7.0	-0.0351	4.9659
7.5	0.0072	5.2196
8.0	0.0548	5.4804
8.5	0.1042	5.7423
9.0	0.1534	6.0005