Project name: OR10A5 full

Chain sequence(s)	1: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 0: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 3: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 2: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 5: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 4: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 7: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 6: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 8: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; A: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; C: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; B: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; E: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; D: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; G: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; F: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; I: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; H: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; K: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; J: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; M: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; L: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; O: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; N: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Q: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; P: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; S: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; R: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; U: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; T: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; W: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; V: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Y: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; X: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Z: RPKSAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
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                                          (00:25:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ff8587582c9949f/tmp/folded.pdb                (00:25:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:37:08)

• Minimal score value: -2.8175
• Maximal score value: 2.4554
• Average score: -0.2765
• Total score value: -435.4506

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
6	R	A	-2.4642
7	P	A	-1.8482
8	K	A	-2.5704
9	S	A	-1.9045
10	A	A	-1.1556
11	F	A	-0.9166
12	N	A	-1.4407
13	S	A	-0.5620
14	L	A	0.3422
15	Q	A	0.1780
16	A	A	-0.2126
17	S	A	-0.1098
18	A	A	0.0000
19	T	A	0.0982
20	E	A	-0.7386
21	Y	A	0.1910
22	I	A	0.5320
23	G	A	-0.3153
24	Y	A	-0.0827
25	A	A	0.3707
26	W	A	-0.0030
27	A	A	-0.0613
28	M	A	0.1250
29	V	A	-0.0735
30	V	A	-0.2827
31	V	A	0.4266
32	I	A	0.0000
33	V	A	0.0000
34	G	A	0.0236
35	A	A	0.0314
36	T	A	-0.2569
37	I	A	0.0000
38	G	A	0.0000
39	I	A	0.0000
40	K	A	-1.1253
41	L	A	0.0000
42	F	A	0.0000
43	K	A	-1.0070
44	K	A	-0.7791
45	F	A	0.0000
46	T	A	-0.6369
47	S	A	-0.5427
48	K	A	-0.5384
49	A	A	0.0000
50	S	A	-0.4551
6	R	B	-2.4536
7	P	B	-1.8262
8	K	B	-2.5610
9	S	B	-1.8949
10	A	B	-1.1384
11	F	B	-0.9005
12	N	B	-1.4375
13	S	B	-0.5256
14	L	B	0.4153
15	Q	B	0.1849
16	A	B	-0.1878
17	S	B	0.0254
18	A	B	0.5326
19	T	B	0.2702
20	E	B	-0.4973
21	Y	B	0.3559
22	I	B	0.6922
23	G	B	-0.2016
24	Y	B	-0.0449
25	A	B	0.4386
26	W	B	-0.0294
27	A	B	0.0000
28	M	B	0.2107
29	V	B	0.0000
30	V	B	-0.4168
31	V	B	0.3461
32	I	B	0.0000
33	V	B	0.0000
34	G	B	-0.0972
35	A	B	0.0128
36	T	B	-0.2695
37	I	B	0.0000
38	G	B	0.0000
39	I	B	0.0000
40	K	B	-1.1622
41	L	B	0.0000
42	F	B	0.0000
43	K	B	-1.0847
44	K	B	-0.9471
45	F	B	0.0000
46	T	B	-0.6357
47	S	B	-0.5175
48	K	B	0.0000
49	A	B	0.0000
50	S	B	-0.3600
6	R	C	-2.4600
7	P	C	-1.8512
8	K	C	-2.5865
9	S	C	-1.8988
10	A	C	-1.1441
11	F	C	-0.8991
12	N	C	-1.4214
13	S	C	-0.5330
14	L	C	0.4262
15	Q	C	0.2742
16	A	C	-0.1514
17	S	C	0.0403
18	A	C	0.5488
19	T	C	0.2750
20	E	C	-0.4915
21	Y	C	0.3503
22	I	C	0.6720
23	G	C	-0.1929
24	Y	C	-0.0435
25	A	C	0.4403
26	W	C	-0.0257
27	A	C	0.0000
28	M	C	0.2035
29	V	C	0.0000
30	V	C	-0.3794
31	V	C	0.3296
32	I	C	0.0000
33	V	C	0.0000
34	G	C	-0.0664
35	A	C	0.0000
36	T	C	-0.2886
37	I	C	0.0000
38	G	C	0.0000
39	I	C	0.0000
40	K	C	-1.1970
41	L	C	0.0000
42	F	C	0.0000
43	K	C	-1.0079
44	K	C	-0.8302
45	F	C	0.0000
46	T	C	-0.6351
47	S	C	-0.5388
48	K	C	-0.5227
49	A	C	0.0000
50	S	C	-0.4706
6	R	D	-2.4560
7	P	D	-1.8339
8	K	D	-2.5698
9	S	D	-1.8951
10	A	D	-1.1400
11	F	D	-0.9087
12	N	D	-1.4350
13	S	D	-0.5397
14	L	D	0.3462
15	Q	D	0.1632
16	A	D	-0.3043
17	S	D	-0.1605
18	A	D	0.0000
19	T	D	-0.0102
20	E	D	-0.9214
21	Y	D	0.2461
22	I	D	0.4714
23	G	D	-0.4506
24	Y	D	-0.2744
25	A	D	0.3160
26	W	D	-0.1348
27	A	D	0.0000
28	M	D	0.2449
29	V	D	0.0000
30	V	D	-0.3620
31	V	D	0.4070
32	I	D	0.0000
33	V	D	0.0000
34	G	D	-0.0402
35	A	D	0.0000
36	T	D	-0.2623
37	I	D	0.0000
38	G	D	0.0000
39	I	D	0.0000
40	K	D	-1.1161
41	L	D	0.0000
42	F	D	0.0000
43	K	D	-1.0757
44	K	D	-0.8360
45	F	D	0.0000
46	T	D	-0.5713
47	S	D	-0.4747
48	K	D	0.0000
49	A	D	0.0000
50	S	D	-0.3194
6	R	E	-2.3716
7	P	E	-1.8074
8	K	E	-2.1879
9	S	E	-1.5906
10	A	E	-0.6498
11	F	E	0.0648
12	N	E	-0.9937
13	S	E	-0.2104
14	L	E	0.7894
15	Q	E	-0.3406
16	A	E	-0.1316
17	S	E	0.1378
18	A	E	0.3258
19	T	E	0.2538
20	E	E	-0.3926
21	Y	E	0.6348
22	I	E	2.0094
23	G	E	0.6316
24	Y	E	0.6118
25	A	E	1.1487
26	W	E	0.9790
27	A	E	0.7467
28	M	E	1.2442
29	V	E	1.3401
30	V	E	0.8192
31	V	E	1.3928
32	I	E	2.0867
33	V	E	1.5571
34	G	E	0.8275
35	A	E	0.7930
36	T	E	0.4829
37	I	E	-0.0180
38	G	E	0.0000
39	I	E	-0.8172
40	K	E	-2.0855
41	L	E	0.0000
42	F	E	0.0000
43	K	E	-2.5206
44	K	E	-2.0997
45	F	E	0.0000
46	T	E	-1.1331
47	S	E	-0.9245
48	K	E	0.0000
49	A	E	0.0000
50	S	E	-0.4200
6	R	F	-2.3141
7	P	F	-1.6842
8	K	F	-2.0242
9	S	F	-1.4312
10	A	F	-0.4172
11	F	F	0.5308
12	N	F	-0.7214
13	S	F	-0.0327
14	L	F	0.9875
15	Q	F	-0.1366
16	A	F	-0.0026
17	S	F	0.2428
18	A	F	0.3862
19	T	F	0.3100
20	E	F	-0.3039
21	Y	F	0.7001
22	I	F	2.0423
23	G	F	0.6640
24	Y	F	0.6303
25	A	F	1.1565
26	W	F	0.9906
27	A	F	0.7524
28	M	F	1.2715
29	V	F	1.3685
30	V	F	0.7658
31	V	F	1.5964
32	I	F	2.1207
33	V	F	1.7047
34	G	F	0.8013
35	A	F	0.8805
36	T	F	0.6361
37	I	F	0.2363
38	G	F	0.0000
39	I	F	-0.7864
40	K	F	-1.7293
41	L	F	0.0000
42	F	F	0.0000
43	K	F	-2.2647
44	K	F	-1.8933
45	F	F	0.0000
46	T	F	-1.1099
47	S	F	-0.8675
48	K	F	0.0000
49	A	F	0.0000
50	S	F	-0.3626
6	R	G	-2.3272
7	P	G	-1.7058
8	K	G	-2.0463
9	S	G	-1.4491
10	A	G	-0.4550
11	F	G	0.4495
12	N	G	-0.7228
13	S	G	-0.0447
14	L	G	0.9582
15	Q	G	-0.1670
16	A	G	-0.0196
17	S	G	0.2321
18	A	G	0.3864
19	T	G	0.3069
20	E	G	-0.3160
21	Y	G	0.6963
22	I	G	2.0563
23	G	G	0.6842
24	Y	G	0.6475
25	A	G	1.1619
26	W	G	1.0062
27	A	G	0.7700
28	M	G	1.2642
29	V	G	1.3688
30	V	G	0.7975
31	V	G	1.6153
32	I	G	2.0761
33	V	G	1.7228
34	G	G	0.7605
35	A	G	0.7907
36	T	G	0.5874
37	I	G	0.1587
38	G	G	0.0000
39	I	G	-0.9846
40	K	G	-2.1002
41	L	G	0.0000
42	F	G	0.0000
43	K	G	-2.4880
44	K	G	-2.0286
45	F	G	0.0000
46	T	G	-1.1914
47	S	G	-0.8953
48	K	G	0.0000
49	A	G	0.0000
50	S	G	-0.3574
6	R	H	-2.3001
7	P	H	-1.6651
8	K	H	-2.0032
9	S	H	-1.4055
10	A	H	-0.3948
11	F	H	0.5939
12	N	H	-0.7015
13	S	H	-0.0224
14	L	H	0.9834
15	Q	H	-0.1664
16	A	H	-0.0394
17	S	H	0.1986
18	A	H	0.3302
19	T	H	0.2489
20	E	H	-0.4281
21	Y	H	0.6363
22	I	H	2.0020
23	G	H	0.6279
24	Y	H	0.6077
25	A	H	1.1439
26	W	H	0.9367
27	A	H	0.7305
28	M	H	1.2350
29	V	H	1.3088
30	V	H	0.7973
31	V	H	1.3285
32	I	H	1.9674
33	V	H	1.5504
34	G	H	0.8122
35	A	H	0.6934
36	T	H	0.5373
37	I	H	0.0349
38	G	H	0.0000
39	I	H	-0.8165
40	K	H	-2.0678
41	L	H	0.0000
42	F	H	0.0000
43	K	H	-2.4113
44	K	H	-1.9866
45	F	H	0.0000
46	T	H	-1.1446
47	S	H	-0.8734
48	K	H	0.0000
49	A	H	0.0000
50	S	H	-0.4324
6	R	I	-2.3002
7	P	I	-1.5835
8	K	I	-1.8529
9	S	I	-1.1856
10	A	I	-0.1749
11	F	I	0.9369
12	N	I	-0.0541
13	S	I	0.3272
14	L	I	1.2907
15	Q	I	0.2727
16	A	I	0.2613
17	S	I	0.4070
18	A	I	0.5232
19	T	I	0.3727
20	E	I	-0.2713
21	Y	I	0.7149
22	I	I	2.0524
23	G	I	0.6793
24	Y	I	0.6463
25	A	I	1.1588
26	W	I	0.9871
27	A	I	0.7597
28	M	I	1.2623
29	V	I	1.3671
30	V	I	0.7768
31	V	I	1.5565
32	I	I	2.1793
33	V	I	1.7191
34	G	I	0.7959
35	A	I	0.8763
36	T	I	0.6506
37	I	I	0.2939
38	G	I	0.0000
39	I	I	0.0000
40	K	I	-1.7524
41	L	I	0.0000
42	F	I	0.0000
43	K	I	-2.3375
44	K	I	-1.8423
45	F	I	0.0000
46	T	I	-1.1541
47	S	I	-0.9333
48	K	I	-0.7888
49	A	I	0.0000
50	S	I	-0.4573
6	R	J	-2.3864
7	P	J	-1.8659
8	K	J	-2.7493
9	S	J	-1.9730
10	A	J	0.0000
11	F	J	0.0000
12	N	J	-1.8475
13	S	J	-1.1113
14	L	J	0.0000
15	Q	J	-0.6011
16	A	J	-0.7434
17	S	J	-0.7637
18	A	J	0.0000
19	T	J	-0.5088
20	E	J	-1.0477
21	Y	J	-0.2181
22	I	J	0.1977
23	G	J	-0.0538
24	Y	J	0.8470
25	A	J	0.0000
26	W	J	1.2385
27	A	J	1.4610
28	M	J	1.4701
29	V	J	0.0000
30	V	J	2.2864
31	V	J	2.4441
32	I	J	1.6181
33	V	J	0.0000
34	G	J	0.7654
35	A	J	0.5465
36	T	J	0.4137
37	I	J	0.1575
38	G	J	0.1969
39	I	J	0.7280
40	K	J	0.0505
41	L	J	1.2472
42	F	J	2.0061
43	K	J	0.3088
44	K	J	0.0718
45	F	J	1.4784
46	T	J	0.3683
47	S	J	-0.4555
48	K	J	-1.2060
49	A	J	-0.5348
50	S	J	-0.4798
6	R	K	-2.3181
7	P	K	-1.9514
8	K	K	-2.7971
9	S	K	-2.0326
10	A	K	0.0000
11	F	K	0.0000
12	N	K	-2.0052
13	S	K	-1.1948
14	L	K	0.0000
15	Q	K	-0.9967
16	A	K	-0.8406
17	S	K	-0.8309
18	A	K	0.0000
19	T	K	-0.5456
20	E	K	-1.0335
21	Y	K	-0.0544
22	I	K	0.2202
23	G	K	0.0193
24	Y	K	0.9588
25	A	K	0.0000
26	W	K	1.2594
27	A	K	1.4942
28	M	K	1.4656
29	V	K	0.0000
30	V	K	2.2949
31	V	K	2.4554
32	I	K	1.6078
33	V	K	0.0000
34	G	K	0.7623
35	A	K	0.4820
36	T	K	0.2960
37	I	K	0.0961
38	G	K	0.0734
39	I	K	0.5819
40	K	K	-0.0617
41	L	K	1.1085
42	F	K	1.9372
43	K	K	0.2950
44	K	K	0.1149
45	F	K	1.4830
46	T	K	0.3717
47	S	K	-0.4499
48	K	K	-1.1842
49	A	K	-0.5239
50	S	K	-0.4868
6	R	L	-2.3845
7	P	L	-2.0279
8	K	L	-2.8019
9	S	L	-2.0942
10	A	L	0.0000
11	F	L	0.0000
12	N	L	-2.0098
13	S	L	-1.2021
14	L	L	0.0000
15	Q	L	-0.9890
16	A	L	-0.8465
17	S	L	-0.8457
18	A	L	0.0000
19	T	L	-0.5701
20	E	L	-1.0735
21	Y	L	-0.1829
22	I	L	0.1880
23	G	L	-0.0171
24	Y	L	0.9275
25	A	L	0.0000
26	W	L	1.2368
27	A	L	1.4788
28	M	L	1.4704
29	V	L	0.0000
30	V	L	2.2711
31	V	L	2.4430
32	I	L	1.6052
33	V	L	0.0000
34	G	L	0.7574
35	A	L	0.5161
36	T	L	0.3381
37	I	L	0.1380
38	G	L	0.1675
39	I	L	0.6651
40	K	L	0.0376
41	L	L	1.2507
42	F	L	1.9958
43	K	L	0.2927
44	K	L	0.0806
45	F	L	1.4767
46	T	L	0.3577
47	S	L	-0.4810
48	K	L	-1.2166
49	A	L	-0.5426
50	S	L	-0.4888
6	R	M	-2.3799
7	P	M	-1.9982
8	K	M	-2.7438
9	S	M	-2.0242
10	A	M	0.0000
11	F	M	0.0000
12	N	M	-1.7918
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8	K	1	-2.8018
9	S	1	-1.9966
10	A	1	0.0000
11	F	1	0.0000
12	N	1	-2.0253
13	S	1	-1.2414
14	L	1	0.0000
15	Q	1	-0.8949
16	A	1	-0.6723
17	S	1	-0.5538
18	A	1	0.0000
19	T	1	-0.2470
20	E	1	-0.7487
21	Y	1	0.0000
22	I	1	0.1370
23	G	1	-0.4265
24	Y	1	0.0000
25	A	1	0.0000
26	W	1	0.0000
27	A	1	0.0000
28	M	1	0.0000
29	V	1	0.0000
30	V	1	-0.2501
31	V	1	0.3454
32	I	1	0.3529
33	V	1	0.0000
34	G	1	-0.0077
35	A	1	0.0000
36	T	1	-0.1011
37	I	1	0.0000
38	G	1	0.0000
39	I	1	0.0000
40	K	1	-0.9781
41	L	1	0.0000
42	F	1	0.0000
43	K	1	-0.9378
44	K	1	-0.7521
45	F	1	0.0000
46	T	1	-0.5331
47	S	1	-0.5609
48	K	1	-0.5130
49	A	1	0.0000
50	S	1	-0.4504
6	R	2	-2.3209
7	P	2	-1.8963
8	K	2	-2.6828
9	S	2	-1.8690
10	A	2	0.0000
11	F	2	-1.4746
12	N	2	-1.8287
13	S	2	-1.1643
14	L	2	0.0000
15	Q	2	-0.9888
16	A	2	-0.7428
17	S	2	-0.6200
18	A	2	0.0000
19	T	2	-0.3322
20	E	2	-0.8626
21	Y	2	0.0000
22	I	2	0.1398
23	G	2	-0.4145
24	Y	2	-0.4250
25	A	2	0.0000
26	W	2	-0.2763
27	A	2	0.0000
28	M	2	0.0000
29	V	2	0.0000
30	V	2	0.0000
31	V	2	0.4188
32	I	2	0.0000
33	V	2	0.0000
34	G	2	-0.0381
35	A	2	0.0496
36	T	2	-0.1936
37	I	2	0.0000
38	G	2	0.0000
39	I	2	0.0000
40	K	2	-1.2284
41	L	2	0.0000
42	F	2	0.0000
43	K	2	-1.3628
44	K	2	-1.1070
45	F	2	0.0000
46	T	2	-0.6826
47	S	2	-0.6781
48	K	2	-0.6008
49	A	2	0.0000
50	S	2	-0.4060
6	R	3	-2.2194
7	P	3	-1.5695
8	K	3	-2.6092
9	S	3	-1.8910
10	A	3	0.0000
11	F	3	-1.1659
12	N	3	-1.8464
13	S	3	-0.8758
14	L	3	0.0000
15	Q	3	-0.7374
16	A	3	-0.6291
17	S	3	-0.4696
18	A	3	0.0000
19	T	3	-0.2182
20	E	3	-0.7092
21	Y	3	0.0000
22	I	3	0.0998
23	G	3	-0.3943
24	Y	3	-0.4895
25	A	3	0.0000
26	W	3	0.0000
27	A	3	0.0000
28	M	3	0.0000
29	V	3	0.0000
30	V	3	-0.3365
31	V	3	0.1980
32	I	3	0.0000
33	V	3	0.0000
34	G	3	-0.1264
35	A	3	0.0000
36	T	3	-0.1847
37	I	3	0.0000
38	G	3	0.0000
39	I	3	0.0000
40	K	3	-1.0692
41	L	3	0.0000
42	F	3	0.0000
43	K	3	-1.0755
44	K	3	-0.9513
45	F	3	0.0000
46	T	3	-0.6299
47	S	3	-0.5282
48	K	3	0.0000
49	A	3	0.0000
50	S	3	-0.3613
6	R	4	-1.9286
7	P	4	-1.2612
8	K	4	-2.0235
9	S	4	-1.5283
10	A	4	0.0000
11	F	4	-1.0148
12	N	4	-1.6344
13	S	4	-0.8723
14	L	4	0.0000
15	Q	4	-0.6496
16	A	4	-0.5927
17	S	4	-0.4547
18	A	4	0.0000
19	T	4	-0.2529
20	E	4	-0.8219
21	Y	4	0.0000
22	I	4	-0.0452
23	G	4	-0.4799
24	Y	4	-0.4902
25	A	4	0.0000
26	W	4	0.0000
27	A	4	0.0000
28	M	4	0.0000
29	V	4	0.0000
30	V	4	-0.4043
31	V	4	0.1944
32	I	4	0.0000
33	V	4	0.0000
34	G	4	-0.0688
35	A	4	-0.0080
36	T	4	-0.2335
37	I	4	0.0000
38	G	4	0.0000
39	I	4	0.0000
40	K	4	-1.1119
41	L	4	0.0000
42	F	4	0.0000
43	K	4	-0.9442
44	K	4	-0.7238
45	F	4	0.0000
46	T	4	-0.5834
47	S	4	-0.4371
48	K	4	0.0000
49	A	4	0.0000
50	S	4	-0.4025
6	R	5	-2.2195
7	P	5	-1.5235
8	K	5	-2.6154
9	S	5	-1.8802
10	A	5	0.0000
11	F	5	-1.1629
12	N	5	-1.8191
13	S	5	-0.8668
14	L	5	0.0000
15	Q	5	-0.7247
16	A	5	-0.6351
17	S	5	-0.4698
18	A	5	0.0000
19	T	5	-0.2772
20	E	5	-0.8516
21	Y	5	0.0000
22	I	5	-0.0107
23	G	5	-0.4321
24	Y	5	-0.3428
25	A	5	0.0000
26	W	5	0.0000
27	A	5	-0.1640
28	M	5	0.0000
29	V	5	0.0000
30	V	5	-0.1750
31	V	5	0.5167
32	I	5	0.4803
33	V	5	0.0000
34	G	5	0.0156
35	A	5	0.1199
36	T	5	-0.1425
37	I	5	0.0000
38	G	5	0.0000
39	I	5	0.0000
40	K	5	-1.0405
41	L	5	0.0000
42	F	5	0.0000
43	K	5	-0.9437
44	K	5	-0.7042
45	F	5	0.0000
46	T	5	-0.5626
47	S	5	-0.4506
48	K	5	0.0000
49	A	5	0.0000
50	S	5	-0.4304
6	R	6	-2.2088
7	P	6	-1.5074
8	K	6	-2.6173
9	S	6	-1.8772
10	A	6	0.0000
11	F	6	-1.1592
12	N	6	-1.8366
13	S	6	-0.8580
14	L	6	0.0000
15	Q	6	-0.7396
16	A	6	-0.6055
17	S	6	-0.4185
18	A	6	0.0000
19	T	6	-0.2291
20	E	6	-0.6838
21	Y	6	0.0000
22	I	6	0.0320
23	G	6	-0.3976
24	Y	6	-0.3318
25	A	6	0.0000
26	W	6	-0.2117
27	A	6	0.0000
28	M	6	0.0000
29	V	6	0.0000
30	V	6	-0.3228
31	V	6	0.3494
32	I	6	0.3199
33	V	6	0.0000
34	G	6	-0.0392
35	A	6	0.0000
36	T	6	-0.1828
37	I	6	0.0000
38	G	6	0.0000
39	I	6	0.0000
40	K	6	-1.2121
41	L	6	0.0000
42	F	6	0.0000
43	K	6	-1.0729
44	K	6	-0.9720
45	F	6	0.0000
46	T	6	-0.6070
47	S	6	-0.5044
48	K	6	0.0000
49	A	6	0.0000
50	S	6	-0.4529
6	R	7	-1.8904
7	P	7	-1.1997
8	K	7	-1.8921
9	S	7	-1.4611
10	A	7	0.0000
11	F	7	-0.7740
12	N	7	-1.5539
13	S	7	-0.8898
14	L	7	0.0000
15	Q	7	-0.5168
16	A	7	-0.5150
17	S	7	-0.4026
18	A	7	0.0000
19	T	7	-0.2064
20	E	7	-0.7348
21	Y	7	0.0000
22	I	7	-0.0111
23	G	7	-0.4423
24	Y	7	-0.5427
25	A	7	0.0000
26	W	7	0.0000
27	A	7	-0.1958
28	M	7	0.0000
29	V	7	0.0000
30	V	7	-0.2164
31	V	7	0.4265
32	I	7	0.0000
33	V	7	0.0000
34	G	7	0.0122
35	A	7	0.1174
36	T	7	-0.0911
37	I	7	0.0000
38	G	7	0.0000
39	I	7	0.0000
40	K	7	-0.7824
41	L	7	0.0000
42	F	7	0.0000
43	K	7	-0.9492
44	K	7	-0.7113
45	F	7	0.0000
46	T	7	-0.4481
47	S	7	-0.4575
48	K	7	0.0000
49	A	7	0.0000
50	S	7	-0.3716
6	R	8	-2.4464
7	P	8	-1.8225
8	K	8	-2.5603
9	S	8	-1.8863
10	A	8	-1.1426
11	F	8	-0.9068
12	N	8	-1.4283
13	S	8	-0.5515
14	L	8	0.3889
15	Q	8	0.2542
16	A	8	-0.1295
17	S	8	0.1098
18	A	8	0.0000
19	T	8	0.3710
20	E	8	-0.3157
21	Y	8	0.5173
22	I	8	0.7832
23	G	8	-0.1162
24	Y	8	0.0356
25	A	8	0.5209
26	W	8	0.0879
27	A	8	0.0000
28	M	8	0.3561
29	V	8	-0.0275
30	V	8	-0.2604
31	V	8	0.5058
32	I	8	0.5149
33	V	8	0.0000
34	G	8	0.0585
35	A	8	0.0935
36	T	8	-0.2133
37	I	8	0.0000
38	G	8	0.0000
39	I	8	0.0000
40	K	8	-1.1819
41	L	8	0.0000
42	F	8	0.0000
43	K	8	-1.0218
44	K	8	-0.8408
45	F	8	0.0000
46	T	8	-0.6148
47	S	8	-0.5346
48	K	8	-0.5296
49	A	8	0.0000
50	S	8	-0.4366

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	-0.4972	4.2376
4.5	-0.5071	4.2439
5.0	-0.5167	4.2626
5.5	-0.5173	4.312
6.0	-0.4973	4.4189
6.5	-0.4506	4.596
7.0	-0.3821	4.8415
7.5	-0.3016	5.1205
8.0	-0.2163	5.407
8.5	-0.1297	5.6945
9.0	-0.0438	5.9817