Project name: Tyr full

Chain sequence(s)	1: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 0: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 3: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 2: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 5: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 4: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 7: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 6: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 8: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; A: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; C: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; B: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; E: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; D: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; G: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; F: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; I: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; H: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; K: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; J: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; M: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; L: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; O: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; N: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Q: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; P: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; S: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; R: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; U: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; T: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; W: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; V: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Y: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; X: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Z: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
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                                          (00:29:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/36be49bc52abd72/tmp/folded.pdb                (00:29:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:43:01)

• Minimal score value: -2.5443
• Maximal score value: 2.6001
• Average score: 0.1729
• Total score value: 266.3276

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
7	Y	A	1.9365
8	Y	A	1.9068
9	Y	A	1.8363
10	A	A	1.2425
11	F	A	0.9476
12	N	A	-0.0503
13	S	A	0.0274
14	L	A	0.4279
15	Q	A	-0.1217
16	A	A	-0.3941
17	S	A	-0.0404
18	A	A	0.3945
19	T	A	0.1396
20	E	A	0.0887
21	Y	A	1.0390
22	I	A	0.6806
23	G	A	0.1872
24	Y	A	0.5712
25	A	A	0.3479
26	W	A	0.5789
27	A	A	0.6240
28	M	A	0.3574
29	V	A	0.0000
30	V	A	0.9265
31	V	A	0.8702
32	I	A	0.2109
33	V	A	0.0000
34	G	A	0.2620
35	A	A	0.0000
36	T	A	-0.1868
37	I	A	0.0000
38	G	A	0.0000
39	I	A	0.0000
40	K	A	-1.1223
41	L	A	0.0000
42	F	A	0.0000
43	K	A	-1.3407
44	K	A	-0.9411
45	F	A	0.0000
46	T	A	-0.6849
47	S	A	-0.6049
48	K	A	0.0000
49	A	A	0.0000
50	S	A	-0.4113
7	Y	B	2.5450
8	Y	B	2.5569
9	Y	B	2.2503
10	A	B	1.6207
11	F	B	1.3357
12	N	B	0.3676
13	S	B	0.2731
14	L	B	0.6741
15	Q	B	0.0751
16	A	B	-0.2279
17	S	B	0.0833
18	A	B	0.6011
19	T	B	0.2609
20	E	B	0.1922
21	Y	B	1.4560
22	I	B	0.9574
23	G	B	0.3411
24	Y	B	0.7820
25	A	B	0.7015
26	W	B	0.7345
27	A	B	0.7125
28	M	B	0.4120
29	V	B	0.1970
30	V	B	0.9501
31	V	B	0.7710
32	I	B	0.1792
33	V	B	0.0000
34	G	B	0.2501
35	A	B	0.0000
36	T	B	-0.2034
37	I	B	0.0000
38	G	B	0.0000
39	I	B	0.0000
40	K	B	-1.0268
41	L	B	0.0000
42	F	B	0.0000
43	K	B	-1.1563
44	K	B	-0.8405
45	F	B	0.0000
46	T	B	-0.5726
47	S	B	-0.5518
48	K	B	0.0000
49	A	B	0.0000
50	S	B	-0.4733
7	Y	C	1.7729
8	Y	C	1.8050
9	Y	C	1.8137
10	A	C	1.1518
11	F	C	0.0000
12	N	C	0.0731
13	S	C	0.0985
14	L	C	0.2870
15	Q	C	-0.3377
16	A	C	-0.4285
17	S	C	-0.2874
18	A	C	0.0000
19	T	C	-0.1849
20	E	C	-0.1867
21	Y	C	0.5074
22	I	C	0.4983
23	G	C	0.0099
24	Y	C	0.4201
25	A	C	0.3836
26	W	C	0.5497
27	A	C	0.5656
28	M	C	0.4104
29	V	C	0.0000
30	V	C	0.9636
31	V	C	0.7616
32	I	C	0.0000
33	V	C	0.0000
34	G	C	0.1602
35	A	C	0.0000
36	T	C	-0.1956
37	I	C	0.0000
38	G	C	0.0000
39	I	C	0.0000
40	K	C	-1.0668
41	L	C	0.0000
42	F	C	0.0000
43	K	C	-1.2749
44	K	C	-0.8872
45	F	C	0.0000
46	T	C	-0.6573
47	S	C	-0.5189
48	K	C	0.0000
49	A	C	0.0000
50	S	C	-0.4222
7	Y	D	1.9269
8	Y	D	1.9649
9	Y	D	1.9265
10	A	D	1.3167
11	F	D	1.0604
12	N	D	0.2561
13	S	D	0.1408
14	L	D	0.5356
15	Q	D	-0.1264
16	A	D	-0.3672
17	S	D	-0.1353
18	A	D	0.3666
19	T	D	-0.0013
20	E	D	-0.0862
21	Y	D	1.0458
22	I	D	0.6850
23	G	D	-0.0305
24	Y	D	0.5490
25	A	D	0.4247
26	W	D	0.5904
27	A	D	0.6090
28	M	D	0.3266
29	V	D	0.0000
30	V	D	0.8512
31	V	D	0.7443
32	I	D	0.1571
33	V	D	0.0000
34	G	D	0.1507
35	A	D	0.0000
36	T	D	-0.2226
37	I	D	0.0000
38	G	D	0.0000
39	I	D	0.0000
40	K	D	-1.2154
41	L	D	0.0000
42	F	D	0.0000
43	K	D	-1.4355
44	K	D	-1.3120
45	F	D	0.0000
46	T	D	-0.7834
47	S	D	-0.6339
48	K	D	0.0000
49	A	D	0.0000
50	S	D	-0.4213
7	Y	E	2.3829
8	Y	E	2.6001
9	Y	E	2.3755
10	A	E	1.7324
11	F	E	1.6977
12	N	E	0.2523
13	S	E	0.5238
14	L	E	1.1495
15	Q	E	-0.2292
16	A	E	-0.0657
17	S	E	0.3814
18	A	E	0.5627
19	T	E	0.5723
20	E	E	0.7245
21	Y	E	1.9897
22	I	E	2.4866
23	G	E	1.2152
24	Y	E	1.5367
25	A	E	1.9166
26	W	E	2.1677
27	A	E	1.6701
28	M	E	1.5578
29	V	E	2.1189
30	V	E	2.0593
31	V	E	1.7344
32	I	E	2.0100
33	V	E	1.5747
34	G	E	0.9337
35	A	E	0.7787
36	T	E	0.4458
37	I	E	-0.0689
38	G	E	0.0000
39	I	E	-0.7405
40	K	E	-1.9901
41	L	E	0.0000
42	F	E	0.0000
43	K	E	-2.5040
44	K	E	-2.0056
45	F	E	0.0000
46	T	E	-1.0402
47	S	E	-0.9012
48	K	E	0.0000
49	A	E	0.0000
50	S	E	-0.4974
7	Y	F	2.3853
8	Y	F	2.5917
9	Y	F	2.3802
10	A	F	1.7066
11	F	F	1.6827
12	N	F	0.2162
13	S	F	0.5051
14	L	F	1.0978
15	Q	F	-0.3917
16	A	F	-0.1511
17	S	F	0.3797
18	A	F	0.5640
19	T	F	0.5245
20	E	F	0.6646
21	Y	F	1.8510
22	I	F	2.3396
23	G	F	1.1626
24	Y	F	1.5030
25	A	F	1.7484
26	W	F	1.7650
27	A	F	1.4245
28	M	F	1.4057
29	V	F	1.7437
30	V	F	1.9009
31	V	F	1.4849
32	I	F	2.1135
33	V	F	1.6651
34	G	F	0.9480
35	A	F	0.8403
36	T	F	0.5862
37	I	F	0.1629
38	G	F	0.0000
39	I	F	-0.7035
40	K	F	-1.9820
41	L	F	0.0000
42	F	F	0.0000
43	K	F	-2.5443
44	K	F	-2.0582
45	F	F	0.0000
46	T	F	-1.0792
47	S	F	-0.9803
48	K	F	-0.7138
49	A	F	0.0000
50	S	F	-0.4981
7	Y	G	2.3179
8	Y	G	2.4879
9	Y	G	2.3054
10	A	G	1.5784
11	F	G	1.4172
12	N	G	0.0693
13	S	G	0.4036
14	L	G	0.9540
15	Q	G	-0.5636
16	A	G	-0.2772
17	S	G	0.3214
18	A	G	0.5290
19	T	G	0.4689
20	E	G	0.6118
21	Y	G	1.9296
22	I	G	2.3594
23	G	G	1.1048
24	Y	G	1.6539
25	A	G	1.7781
26	W	G	1.8785
27	A	G	1.5416
28	M	G	1.6140
29	V	G	2.1492
30	V	G	2.0029
31	V	G	1.5748
32	I	G	2.2204
33	V	G	1.5672
34	G	G	1.1009
35	A	G	0.8671
36	T	G	0.5154
37	I	G	0.0256
38	G	G	0.0000
39	I	G	-0.5902
40	K	G	-1.7155
41	L	G	0.0000
42	F	G	0.0000
43	K	G	-2.3207
44	K	G	-1.7766
45	F	G	0.0000
46	T	G	-0.9504
47	S	G	-0.8255
48	K	G	0.0000
49	A	G	0.0000
50	S	G	-0.4359
7	Y	H	2.3147
8	Y	H	2.5000
9	Y	H	2.2974
10	A	H	1.6055
11	F	H	1.4448
12	N	H	0.1296
13	S	H	0.4463
14	L	H	1.0729
15	Q	H	-0.3144
16	A	H	-0.1283
17	S	H	0.4513
18	A	H	0.6094
19	T	H	0.5526
20	E	H	0.6939
21	Y	H	1.8093
22	I	H	2.3408
23	G	H	1.2540
24	Y	H	1.4471
25	A	H	1.7551
26	W	H	1.6996
27	A	H	1.4088
28	M	H	0.0000
29	V	H	1.7631
30	V	H	0.0000
31	V	H	1.4805
32	I	H	1.6070
33	V	H	1.4228
34	G	H	0.8085
35	A	H	0.6383
36	T	H	0.3559
37	I	H	-0.0255
38	G	H	0.0000
39	I	H	-0.6360
40	K	H	-2.0142
41	L	H	0.0000
42	F	H	0.0000
43	K	H	-1.9597
44	K	H	-1.7387
45	F	H	0.0000
46	T	H	-0.7902
47	S	H	-0.7465
48	K	H	0.0000
49	A	H	0.0000
50	S	H	-0.4447
7	Y	I	2.3423
8	Y	I	2.5635
9	Y	I	2.3318
10	A	I	1.6769
11	F	I	1.6158
12	N	I	0.2557
13	S	I	0.5563
14	L	I	1.2021
15	Q	I	-0.1100
16	A	I	-0.0110
17	S	I	0.4240
18	A	I	0.6979
19	T	I	0.6424
20	E	I	0.7994
21	Y	I	1.9278
22	I	I	2.3919
23	G	I	1.2145
24	Y	I	1.5782
25	A	I	1.7478
26	W	I	1.6135
27	A	I	1.4463
28	M	I	1.4487
29	V	I	1.7636
30	V	I	1.9034
31	V	I	1.5224
32	I	I	2.0659
33	V	I	1.5297
34	G	I	1.0868
35	A	I	0.8151
36	T	I	0.5153
37	I	I	0.0250
38	G	I	0.0000
39	I	I	-0.6464
40	K	I	-1.7368
41	L	I	0.0000
42	F	I	0.0000
43	K	I	-2.4093
44	K	I	-1.8854
45	F	I	0.0000
46	T	I	-1.0294
47	S	I	-0.9602
48	K	I	-0.7364
49	A	I	0.0000
50	S	I	-0.5770
7	Y	J	1.1857
8	Y	J	1.7883
9	Y	J	1.7482
10	A	J	0.0000
11	F	J	0.0000
12	N	J	-0.1467
13	S	J	-0.0546
14	L	J	0.0000
15	Q	J	-0.5440
16	A	J	-0.6569
17	S	J	-0.7372
18	A	J	0.0000
19	T	J	-0.4919
20	E	J	-1.0822
21	Y	J	-0.1289
22	I	J	0.2293
23	G	J	0.0214
24	Y	J	0.9304
25	A	J	0.0000
26	W	J	1.2208
27	A	J	1.5062
28	M	J	1.5547
29	V	J	0.0000
30	V	J	2.2508
31	V	J	2.4250
32	I	J	1.6771
33	V	J	0.0000
34	G	J	0.6023
35	A	J	0.6408
36	T	J	0.5710
37	I	J	0.1292
38	G	J	0.0849
39	I	J	0.7065
40	K	J	0.1905
41	L	J	1.2409
42	F	J	2.0107
43	K	J	0.3571
44	K	J	0.1172
45	F	J	1.4952
46	T	J	0.3850
47	S	J	-0.4729
48	K	J	-1.2067
49	A	J	-0.5336
50	S	J	-0.4830
7	Y	K	1.1757
8	Y	K	1.8340
9	Y	K	1.7363
10	A	K	0.0000
11	F	K	0.0000
12	N	K	-0.2848
13	S	K	-0.0933
14	L	K	0.0000
15	Q	K	-0.7004
16	A	K	-0.7254
17	S	K	-0.7697
18	A	K	0.0000
19	T	K	-0.5553
20	E	K	-1.0947
21	Y	K	-0.1345
22	I	K	0.1869
23	G	K	-0.0148
24	Y	K	0.9093
25	A	K	0.0000
26	W	K	1.2182
27	A	K	1.4613
28	M	K	1.5577
29	V	K	0.0000
30	V	K	2.2202
31	V	K	2.4029
32	I	K	1.5948
33	V	K	0.0000
34	G	K	0.5907
35	A	K	0.6643
36	T	K	0.6015
37	I	K	0.1815
38	G	K	0.2582
39	I	K	0.8062
40	K	K	0.2822
41	L	K	1.4160
42	F	K	2.1001
43	K	K	0.4067
44	K	K	0.2121
45	F	K	1.5310
46	T	K	0.3953
47	S	K	-0.4812
48	K	K	-1.2195
49	A	K	-0.5421
50	S	K	-0.4915
7	Y	L	1.2283
8	Y	L	1.8380
9	Y	L	1.7514
10	A	L	0.0000
11	F	L	0.0000
12	N	L	-0.2664
13	S	L	-0.1179
14	L	L	0.0000
15	Q	L	-0.8311
16	A	L	-0.7161
17	S	L	-0.7712
18	A	L	0.0000
19	T	L	-0.5684
20	E	L	-1.0983
21	Y	L	-0.2183
22	I	L	0.1268
23	G	L	-0.0075
24	Y	L	0.9119
25	A	L	0.0000
26	W	L	1.2407
27	A	L	1.4651
28	M	L	1.5977
29	V	L	0.0000
30	V	L	2.2304
31	V	L	2.3974
32	I	L	1.6312
33	V	L	0.0000
34	G	L	0.5762
35	A	L	0.6771
36	T	L	0.6303
37	I	L	0.2074
38	G	L	0.2680
39	I	L	0.8481
40	K	L	0.3764
41	L	L	1.5091
42	F	L	2.1624
43	K	L	0.4707
44	K	L	0.3587
45	F	L	1.6010
46	T	L	0.4220
47	S	L	-0.4798
48	K	L	-1.2031
49	A	L	-0.5376
50	S	L	-0.5069
7	Y	M	1.2242
8	Y	M	1.8579
9	Y	M	1.7677
10	A	M	0.0000
11	F	M	0.0000
12	N	M	-0.1751
13	S	M	-0.0436
14	L	M	0.0000
15	Q	M	-0.5949
16	A	M	-0.6722
17	S	M	-0.7365
18	A	M	0.0000
19	T	M	-0.4946
20	E	M	-1.0962
21	Y	M	-0.0551
22	I	M	0.2174
23	G	M	-0.0078
24	Y	M	0.9087
25	A	M	0.0000
26	W	M	1.3506
27	A	M	1.4866
28	M	M	1.5065
29	V	M	0.0000
30	V	M	2.2758
31	V	M	2.4369
32	I	M	1.4698
33	V	M	0.0000
34	G	M	0.6215
35	A	M	0.5493
36	T	M	0.1988
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8	Y	2	1.7849
9	Y	2	1.7192
10	A	2	0.0000
11	F	2	0.0000
12	N	2	-0.4190
13	S	2	-0.1948
14	L	2	0.0000
15	Q	2	-0.9369
16	A	2	-0.8374
17	S	2	-0.8873
18	A	2	0.0000
19	T	2	-0.7944
20	E	2	-1.5689
21	Y	2	-0.4206
22	I	2	-0.2396
23	G	2	-0.5733
24	Y	2	-0.1525
25	A	2	0.0000
26	W	2	0.1952
27	A	2	0.3929
28	M	2	0.0000
29	V	2	0.0000
30	V	2	0.8625
31	V	2	0.5784
32	I	2	0.0000
33	V	2	0.0000
34	G	2	0.1184
35	A	2	0.0000
36	T	2	-0.1668
37	I	2	0.0000
38	G	2	0.0000
39	I	2	0.0000
40	K	2	-1.0247
41	L	2	0.0000
42	F	2	0.0000
43	K	2	-0.9796
44	K	2	-0.7703
45	F	2	0.0000
46	T	2	-0.4924
47	S	2	-0.4446
48	K	2	0.0000
49	A	2	0.0000
50	S	2	-0.4043
7	Y	3	1.8735
8	Y	3	2.0575
9	Y	3	1.9536
10	A	3	0.0000
11	F	3	0.0000
12	N	3	0.1748
13	S	3	-0.0076
14	L	3	0.0000
15	Q	3	-0.3104
16	A	3	-0.3580
17	S	3	-0.3757
18	A	3	0.0000
19	T	3	-0.2056
20	E	3	-0.6229
21	Y	3	0.0000
22	I	3	0.0181
23	G	3	-0.2432
24	Y	3	0.0466
25	A	3	0.0000
26	W	3	0.2568
27	A	3	0.4173
28	M	3	0.0000
29	V	3	0.0000
30	V	3	0.8379
31	V	3	0.5388
32	I	3	0.0000
33	V	3	0.0000
34	G	3	0.1347
35	A	3	0.0000
36	T	3	-0.2214
37	I	3	0.0000
38	G	3	0.0000
39	I	3	0.0000
40	K	3	-0.9590
41	L	3	0.0000
42	F	3	0.0000
43	K	3	-1.0859
44	K	3	-0.8226
45	F	3	0.0000
46	T	3	-0.6089
47	S	3	-0.5428
48	K	3	0.0000
49	A	3	0.0000
50	S	3	-0.5837
7	Y	4	2.2381
8	Y	4	2.2115
9	Y	4	2.0081
10	A	4	0.0000
11	F	4	0.0000
12	N	4	0.0383
13	S	4	-0.1073
14	L	4	0.0000
15	Q	4	-0.4112
16	A	4	-0.6732
17	S	4	-0.7572
18	A	4	0.0000
19	T	4	-0.6893
20	E	4	-1.5328
21	Y	4	-0.6654
22	I	4	-0.3109
23	G	4	-0.6090
24	Y	4	-0.1705
25	A	4	0.0000
26	W	4	0.1919
27	A	4	0.3986
28	M	4	0.0000
29	V	4	0.0000
30	V	4	0.7991
31	V	4	0.5995
32	I	4	0.0000
33	V	4	0.0000
34	G	4	0.1811
35	A	4	0.0000
36	T	4	-0.1645
37	I	4	0.0000
38	G	4	0.0000
39	I	4	0.0000
40	K	4	-1.0250
41	L	4	0.0000
42	F	4	0.0000
43	K	4	-1.2734
44	K	4	-0.8946
45	F	4	0.0000
46	T	4	-0.6322
47	S	4	-0.5978
48	K	4	-0.5921
49	A	4	0.0000
50	S	4	-0.5054
7	Y	5	2.0263
8	Y	5	1.9872
9	Y	5	1.8930
10	A	5	0.0000
11	F	5	0.0000
12	N	5	-0.0840
13	S	5	-0.1668
14	L	5	0.0000
15	Q	5	-0.3937
16	A	5	-0.5011
17	S	5	-0.4548
18	A	5	0.0000
19	T	5	-0.2880
20	E	5	-0.6277
21	Y	5	0.0000
22	I	5	-0.0424
23	G	5	-0.2520
24	Y	5	0.0392
25	A	5	0.0000
26	W	5	0.2580
27	A	5	0.4049
28	M	5	0.0000
29	V	5	0.0000
30	V	5	0.8587
31	V	5	0.5716
32	I	5	0.0000
33	V	5	0.0000
34	G	5	0.1390
35	A	5	0.0000
36	T	5	-0.1806
37	I	5	0.0000
38	G	5	0.0000
39	I	5	0.0000
40	K	5	-1.0719
41	L	5	0.0000
42	F	5	0.0000
43	K	5	-1.0704
44	K	5	-0.8015
45	F	5	0.0000
46	T	5	-0.6029
47	S	5	-0.5472
48	K	5	0.0000
49	A	5	0.0000
50	S	5	-0.4676
7	Y	6	1.6621
8	Y	6	1.9271
9	Y	6	2.0143
10	A	6	0.0000
11	F	6	0.0000
12	N	6	-0.0592
13	S	6	-0.0614
14	L	6	0.0000
15	Q	6	-0.5785
16	A	6	-0.5111
17	S	6	-0.4141
18	A	6	0.0000
19	T	6	-0.3051
20	E	6	-0.6149
21	Y	6	0.0000
22	I	6	-0.0205
23	G	6	-0.2462
24	Y	6	0.0544
25	A	6	0.0000
26	W	6	0.2934
27	A	6	0.4047
28	M	6	0.0000
29	V	6	0.0000
30	V	6	0.8473
31	V	6	0.5732
32	I	6	0.0000
33	V	6	0.0000
34	G	6	0.2046
35	A	6	0.0000
36	T	6	-0.1683
37	I	6	0.0000
38	G	6	0.0000
39	I	6	0.0000
40	K	6	-1.0349
41	L	6	0.0000
42	F	6	0.0000
43	K	6	-1.3074
44	K	6	-0.9151
45	F	6	0.0000
46	T	6	-0.6332
47	S	6	-0.6016
48	K	6	0.0000
49	A	6	0.0000
50	S	6	-0.4688
7	Y	7	1.7823
8	Y	7	2.0406
9	Y	7	1.8629
10	A	7	0.0000
11	F	7	0.0000
12	N	7	-0.0556
13	S	7	-0.1407
14	L	7	0.0000
15	Q	7	-0.5483
16	A	7	-0.6989
17	S	7	-0.7025
18	A	7	0.0000
19	T	7	-0.6847
20	E	7	-1.4621
21	Y	7	-0.5544
22	I	7	-0.2895
23	G	7	-0.5689
24	Y	7	-0.1683
25	A	7	0.0000
26	W	7	0.2033
27	A	7	0.3898
28	M	7	0.0000
29	V	7	0.0000
30	V	7	0.8476
31	V	7	0.5899
32	I	7	0.0000
33	V	7	0.0000
34	G	7	0.1329
35	A	7	0.0000
36	T	7	-0.1805
37	I	7	0.0000
38	G	7	0.0000
39	I	7	0.0000
40	K	7	-1.0442
41	L	7	0.0000
42	F	7	0.0000
43	K	7	-1.1090
44	K	7	-0.8077
45	F	7	0.0000
46	T	7	-0.5260
47	S	7	-0.4814
48	K	7	0.0000
49	A	7	0.0000
50	S	7	-0.4828
7	Y	8	1.4113
8	Y	8	1.5528
9	Y	8	1.5705
10	A	8	0.9927
11	F	8	0.0000
12	N	8	-0.2420
13	S	8	-0.0464
14	L	8	0.4256
15	Q	8	0.0418
16	A	8	-0.4048
17	S	8	-0.0019
18	A	8	0.4197
19	T	8	0.0966
20	E	8	-0.0359
21	Y	8	0.9117
22	I	8	0.5670
23	G	8	0.0242
24	Y	8	0.4677
25	A	8	0.3772
26	W	8	0.5529
27	A	8	0.5974
28	M	8	0.0000
29	V	8	0.0000
30	V	8	0.9483
31	V	8	0.9528
32	I	8	0.3030
33	V	8	0.0000
34	G	8	0.3419
35	A	8	0.0000
36	T	8	-0.2425
37	I	8	0.0000
38	G	8	0.0000
39	I	8	0.0000
40	K	8	-1.2378
41	L	8	0.0000
42	F	8	0.0000
43	K	8	-1.1209
44	K	8	-0.8354
45	F	8	0.0000
46	T	8	-0.6051
47	S	8	-0.5270
48	K	8	0.0000
49	A	8	0.0000
50	S	8	-0.4475

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	0.2772	4.438
4.5	0.262	4.4445
5.0	0.244	4.4638
5.5	0.23	4.5139
6.0	0.2287	4.6184
6.5	0.246	4.7859
7.0	0.2803	5.0146
7.5	0.3247	5.2684
8.0	0.3735	5.5287
8.5	0.4234	5.7894
9.0	0.4727	6.045