Project name: 7mp42 full

Chain sequence(s)	1: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 0: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 3: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 2: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 5: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 4: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 7: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 6: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 8: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; A: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; C: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; B: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; E: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; D: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; G: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; F: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; I: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; H: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; K: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; J: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; M: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; L: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; O: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; N: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Q: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; P: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; S: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; R: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; U: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; T: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; W: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; V: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Y: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; X: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Z: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
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                                          (00:30:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ef47742f36036a0/tmp/folded.pdb                (00:30:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:43:50)

• Minimal score value: -2.4529
• Maximal score value: 2.5509
• Average score: -0.0216
• Total score value: -34.8057

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	L	A	1.4125
6	G	A	0.3398
7	F	A	1.1437
8	V	A	0.4381
9	E	A	-1.1161
10	A	A	-0.0360
11	F	A	0.0718
12	N	A	-1.0545
13	S	A	-0.2666
14	L	A	0.7485
15	Q	A	-0.0343
16	A	A	-0.2029
17	S	A	-0.0677
18	A	A	0.0000
19	T	A	-0.1293
20	E	A	-0.7902
21	Y	A	0.3380
22	I	A	0.3629
23	G	A	-0.0883
24	Y	A	0.1028
25	A	A	0.3165
26	W	A	0.6179
27	A	A	0.6111
28	M	A	0.3525
29	V	A	0.0000
30	V	A	0.3655
31	V	A	0.6668
32	I	A	0.2838
33	V	A	0.0000
34	G	A	0.1752
35	A	A	0.0000
36	T	A	0.0000
37	I	A	0.0000
38	G	A	0.0000
39	I	A	0.0000
40	K	A	-0.8543
41	L	A	-0.3607
42	F	A	0.0000
43	K	A	-0.8927
44	K	A	-0.9798
45	F	A	0.0000
46	T	A	-0.5675
47	S	A	-0.6538
48	K	A	-0.5619
49	A	A	0.0000
50	S	A	-0.4594
5	L	B	1.4036
6	G	B	0.2812
7	F	B	1.0244
8	V	B	0.3620
9	E	B	-1.1640
10	A	B	-0.1115
11	F	B	0.0079
12	N	B	-1.1811
13	S	B	-0.3370
14	L	B	0.6528
15	Q	B	0.0066
16	A	B	-0.0866
17	S	B	0.2017
18	A	B	0.0000
19	T	B	0.2192
20	E	B	-0.2306
21	Y	B	1.0952
22	I	B	0.8187
23	G	B	0.1668
24	Y	B	0.3306
25	A	B	0.5369
26	W	B	0.0000
27	A	B	0.6283
28	M	B	0.3230
29	V	B	0.3052
30	V	B	0.3546
31	V	B	0.6762
32	I	B	0.5267
33	V	B	0.0000
34	G	B	0.2633
35	A	B	0.0000
36	T	B	-0.2137
37	I	B	0.0000
38	G	B	0.0000
39	I	B	0.0000
40	K	B	-1.0906
41	L	B	0.0000
42	F	B	0.0000
43	K	B	-1.0314
44	K	B	-0.9597
45	F	B	0.0000
46	T	B	-0.5274
47	S	B	-0.5545
48	K	B	0.0000
49	A	B	0.0000
50	S	B	-0.3173
5	L	C	1.4087
6	G	C	0.2809
7	F	C	1.0655
8	V	C	0.3882
9	E	C	-1.1950
10	A	C	-0.1937
11	F	C	0.0804
12	N	C	-1.2010
13	S	C	-0.4623
14	L	C	0.3570
15	Q	C	-0.2521
16	A	C	-0.3230
17	S	C	-0.1279
18	A	C	0.0000
19	T	C	-0.1536
20	E	C	-0.7028
21	Y	C	0.1485
22	I	C	0.3527
23	G	C	-0.1143
24	Y	C	0.2133
25	A	C	0.3514
26	W	C	0.6568
27	A	C	0.6019
28	M	C	0.5063
29	V	C	0.3516
30	V	C	0.5247
31	V	C	0.8421
32	I	C	0.3673
33	V	C	0.0000
34	G	C	0.0617
35	A	C	0.1297
36	T	C	-0.2168
37	I	C	0.0000
38	G	C	0.0000
39	I	C	0.0000
40	K	C	-1.1592
41	L	C	0.0000
42	F	C	0.0000
43	K	C	-1.0477
44	K	C	-0.9988
45	F	C	0.0000
46	T	C	-0.5863
47	S	C	-0.6961
48	K	C	-0.4875
49	A	C	0.0000
50	S	C	-0.4431
5	L	D	1.3027
6	G	D	0.1342
7	F	D	0.8002
8	V	D	0.3986
9	E	D	-1.2620
10	A	D	-0.2015
11	F	D	0.0622
12	N	D	-1.2239
13	S	D	-0.3575
14	L	D	0.6937
15	Q	D	-0.0431
16	A	D	-0.2190
17	S	D	-0.0557
18	A	D	0.2914
19	T	D	-0.0794
20	E	D	-0.7386
21	Y	D	0.1565
22	I	D	0.4063
23	G	D	-0.0658
24	Y	D	0.1365
25	A	D	0.3757
26	W	D	0.6319
27	A	D	0.6357
28	M	D	0.5119
29	V	D	0.3511
30	V	D	0.3784
31	V	D	0.6337
32	I	D	0.2793
33	V	D	0.0000
34	G	D	0.2084
35	A	D	0.0000
36	T	D	-0.1510
37	I	D	0.0000
38	G	D	0.0000
39	I	D	0.0000
40	K	D	-0.8835
41	L	D	0.0000
42	F	D	0.0000
43	K	D	-1.3184
44	K	D	-1.1385
45	F	D	0.0000
46	T	D	-0.6909
47	S	D	-0.6796
48	K	D	-0.5923
49	A	D	0.0000
50	S	D	-0.3555
5	L	E	1.9604
6	G	E	1.0585
7	F	E	2.4900
8	V	E	1.9949
9	E	E	-0.0355
10	A	E	0.9846
11	F	E	1.9444
12	N	E	-0.4058
13	S	E	0.1115
14	L	E	0.9504
15	Q	E	-0.4922
16	A	E	-0.1610
17	S	E	0.1293
18	A	E	0.1396
19	T	E	0.0816
20	E	E	-0.1747
21	Y	E	0.9642
22	I	E	1.7011
23	G	E	0.8058
24	Y	E	0.8382
25	A	E	1.0721
26	W	E	1.5034
27	A	E	1.0809
28	M	E	1.3732
29	V	E	1.4473
30	V	E	1.4318
31	V	E	1.5261
32	I	E	2.0085
33	V	E	1.8288
34	G	E	0.9012
35	A	E	0.8794
36	T	E	0.7222
37	I	E	0.3129
38	G	E	0.0000
39	I	E	-0.5390
40	K	E	-1.6707
41	L	E	0.0000
42	F	E	0.0000
43	K	E	-2.4529
44	K	E	-1.9625
45	F	E	0.0000
46	T	E	-1.2210
47	S	E	-0.9708
48	K	E	-0.7675
49	A	E	0.0000
50	S	E	-0.3374
5	L	F	1.8940
6	G	F	0.9816
7	F	F	2.3511
8	V	F	1.7653
9	E	F	-0.1918
10	A	F	0.8521
11	F	F	1.6468
12	N	F	-0.4568
13	S	F	0.1127
14	L	F	1.0137
15	Q	F	-0.1694
16	A	F	-0.0028
17	S	F	0.3888
18	A	F	0.3221
19	T	F	0.2392
20	E	F	-0.1185
21	Y	F	1.0760
22	I	F	1.8934
23	G	F	0.9104
24	Y	F	0.9203
25	A	F	1.1779
26	W	F	1.5903
27	A	F	1.1058
28	M	F	1.5520
29	V	F	1.4246
30	V	F	1.3846
31	V	F	1.4688
32	I	F	2.0255
33	V	F	1.7400
34	G	F	0.8257
35	A	F	0.7781
36	T	F	0.6123
37	I	F	0.2312
38	G	F	0.0000
39	I	F	-0.5949
40	K	F	-1.8229
41	L	F	0.0000
42	F	F	0.0000
43	K	F	-1.9170
44	K	F	-1.7026
45	F	F	0.0000
46	T	F	0.0000
47	S	F	-0.8622
48	K	F	-0.7262
49	A	F	0.0000
50	S	F	-0.3775
5	L	G	1.8926
6	G	G	0.9846
7	F	G	2.3458
8	V	G	1.7685
9	E	G	-0.1840
10	A	G	0.8633
11	F	G	1.6648
12	N	G	-0.4581
13	S	G	0.1154
14	L	G	1.0992
15	Q	G	-0.2665
16	A	G	-0.3311
17	S	G	-0.0064
18	A	G	0.0176
19	T	G	-0.1985
20	E	G	-0.9883
21	Y	G	0.6576
22	I	G	1.3436
23	G	G	0.7114
24	Y	G	0.5947
25	A	G	1.0451
26	W	G	1.7697
27	A	G	1.2304
28	M	G	1.5821
29	V	G	1.5682
30	V	G	1.4425
31	V	G	1.3274
32	I	G	1.9593
33	V	G	1.3514
34	G	G	0.7838
35	A	G	0.8399
36	T	G	0.5555
37	I	G	0.2040
38	G	G	0.0000
39	I	G	-0.5345
40	K	G	-1.6920
41	L	G	0.0000
42	F	G	0.0000
43	K	G	-1.9737
44	K	G	-1.8610
45	F	G	0.0000
46	T	G	0.0000
47	S	G	-0.9262
48	K	G	-0.8202
49	A	G	0.0000
50	S	G	-0.5210
5	L	H	1.9254
6	G	H	1.0147
7	F	H	2.4080
8	V	H	1.8794
9	E	H	-0.1215
10	A	H	0.8666
11	F	H	1.6945
12	N	H	-0.5313
13	S	H	0.0304
14	L	H	0.8590
15	Q	H	-0.5621
16	A	H	-0.3838
17	S	H	0.1263
18	A	H	0.1998
19	T	H	0.1294
20	E	H	-0.1515
21	Y	H	1.0489
22	I	H	1.9035
23	G	H	0.9346
24	Y	H	0.9190
25	A	H	1.1568
26	W	H	1.5337
27	A	H	1.1007
28	M	H	1.3783
29	V	H	1.4225
30	V	H	1.4050
31	V	H	1.5987
32	I	H	1.9341
33	V	H	1.7506
34	G	H	0.7310
35	A	H	0.8098
36	T	H	0.6910
37	I	H	0.3419
38	G	H	0.0000
39	I	H	-0.4615
40	K	H	-1.5388
41	L	H	0.0000
42	F	H	0.0000
43	K	H	-2.2586
44	K	H	-1.8895
45	F	H	0.0000
46	T	H	-1.1609
47	S	H	-0.9648
48	K	H	-0.6572
49	A	H	0.0000
50	S	H	-0.3291
5	L	I	1.8164
6	G	I	0.9938
7	F	I	2.3454
8	V	I	1.7954
9	E	I	-0.3170
10	A	I	0.8132
11	F	I	1.3237
12	N	I	-0.5503
13	S	I	0.0192
14	L	I	0.8870
15	Q	I	-0.4403
16	A	I	-0.0657
17	S	I	0.3569
18	A	I	0.3561
19	T	I	0.2418
20	E	I	0.4097
21	Y	I	1.5751
22	I	I	1.3919
23	G	I	0.9389
24	Y	I	0.8897
25	A	I	1.1426
26	W	I	1.6358
27	A	I	1.1284
28	M	I	1.4078
29	V	I	1.4617
30	V	I	1.2322
31	V	I	1.3493
32	I	I	1.8562
33	V	I	1.5033
34	G	I	0.7335
35	A	I	0.7415
36	T	I	0.6005
37	I	I	0.3074
38	G	I	0.0000
39	I	I	-0.4704
40	K	I	-1.6191
41	L	I	0.0000
42	F	I	0.0000
43	K	I	-1.9437
44	K	I	-1.7675
45	F	I	0.0000
46	T	I	0.0000
47	S	I	-0.9595
48	K	I	-0.7751
49	A	I	0.0000
50	S	I	-0.5217
5	L	J	1.2071
6	G	J	0.4805
7	F	J	0.0000
8	V	J	-0.3495
9	E	J	-1.6293
10	A	J	0.0000
11	F	J	0.0000
12	N	J	-1.9029
13	S	J	-1.3119
14	L	J	0.0000
15	Q	J	-0.9499
16	A	J	-0.8850
17	S	J	-0.7659
18	A	J	0.0000
19	T	J	-0.5947
20	E	J	-1.2320
21	Y	J	-0.1307
22	I	J	0.1949
23	G	J	0.0134
24	Y	J	0.8595
25	A	J	0.0000
26	W	J	1.4353
27	A	J	1.5007
28	M	J	1.5815
29	V	J	0.0000
30	V	J	2.3130
31	V	J	2.5142
32	I	J	1.4620
33	V	J	0.0000
34	G	J	0.8441
35	A	J	0.6988
36	T	J	0.3499
37	I	J	0.2693
38	G	J	0.4045
39	I	J	0.7272
40	K	J	0.0335
41	L	J	1.0789
42	F	J	1.7741
43	K	J	-0.7528
44	K	J	-0.4889
45	F	J	1.0211
46	T	J	-0.1333
47	S	J	-0.9139
48	K	J	-1.6747
49	A	J	-0.7338
50	S	J	-0.5110
5	L	K	1.1826
6	G	K	0.3542
7	F	K	0.0000
8	V	K	-0.4137
9	E	K	-1.6374
10	A	K	0.0000
11	F	K	0.0000
12	N	K	-1.9044
13	S	K	-1.3239
14	L	K	0.0000
15	Q	K	-0.9046
16	A	K	-0.8476
17	S	K	-0.7367
18	A	K	0.0000
19	T	K	-0.5133
20	E	K	-1.1302
21	Y	K	-0.0680
22	I	K	0.2442
23	G	K	0.0450
24	Y	K	0.9110
25	A	K	0.0000
26	W	K	1.4287
27	A	K	1.5211
28	M	K	1.5905
29	V	K	0.0000
30	V	K	2.2584
31	V	K	2.4963
32	I	K	1.5735
33	V	K	0.0000
34	G	K	0.7046
35	A	K	0.6692
36	T	K	0.3572
37	I	K	0.2191
38	G	K	0.2927
39	I	K	0.5322
40	K	K	0.3488
41	L	K	1.4324
42	F	K	2.1764
43	K	K	0.0815
44	K	K	0.0791
45	F	K	1.4207
46	T	K	0.2543
47	S	K	-0.6168
48	K	K	-1.4881
49	A	K	-0.5917
50	S	K	-0.4833
5	L	L	1.2408
6	G	L	0.3754
7	F	L	0.0000
8	V	L	-0.3790
9	E	L	-1.6696
10	A	L	0.0000
11	F	L	0.0000
12	N	L	-1.9029
13	S	L	-1.2976
14	L	L	0.0000
15	Q	L	-0.9278
16	A	L	-0.8483
17	S	L	-0.7467
18	A	L	0.0000
19	T	L	-0.4689
20	E	L	-1.0466
21	Y	L	-0.0154
22	I	L	0.3401
23	G	L	0.1282
24	Y	L	0.9763
25	A	L	0.0000
26	W	L	1.4396
27	A	L	1.5399
28	M	L	1.5729
29	V	L	0.0000
30	V	L	2.2435
31	V	L	2.4841
32	I	L	1.6071
33	V	L	0.0000
34	G	L	0.7614
35	A	L	0.7674
36	T	L	0.4553
37	I	L	0.3094
38	G	L	0.4995
39	I	L	0.6396
40	K	L	0.3851
41	L	L	1.4387
42	F	L	2.1843
43	K	L	0.0598
44	K	L	0.0611
45	F	L	1.3576
46	T	L	0.1997
47	S	L	-0.6474
48	K	L	-1.5084
49	A	L	-0.6125
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31	V	0	0.4599
32	I	0	0.0000
33	V	0	0.0000
34	G	0	-0.0922
35	A	0	0.0000
36	T	0	-0.3102
37	I	0	0.0000
38	G	0	0.0000
39	I	0	0.0000
40	K	0	-1.4686
41	L	0	0.0000
42	F	0	0.0000
43	K	0	-1.3706
44	K	0	-1.1860
45	F	0	0.0000
46	T	0	0.0000
47	S	0	-0.6512
48	K	0	-0.4922
49	A	0	0.0000
50	S	0	-0.3367
5	L	1	1.1418
6	G	1	0.3110
7	F	1	0.0000
8	V	1	-0.3989
9	E	1	-1.6338
10	A	1	0.0000
11	F	1	0.0000
12	N	1	-1.8928
13	S	1	-1.2951
14	L	1	0.0000
15	Q	1	-0.9249
16	A	1	-0.8435
17	S	1	-0.8164
18	A	1	0.0000
19	T	1	-0.6786
20	E	1	-1.2706
21	Y	1	0.0000
22	I	1	-0.2305
23	G	1	-0.3276
24	Y	1	-0.2490
25	A	1	0.0000
26	W	1	0.4610
27	A	1	0.4421
28	M	1	0.0000
29	V	1	0.0000
30	V	1	0.2712
31	V	1	0.5239
32	I	1	0.3351
33	V	1	0.0000
34	G	1	-0.0158
35	A	1	0.0000
36	T	1	0.0000
37	I	1	0.0000
38	G	1	0.0000
39	I	1	0.0000
40	K	1	-1.0520
41	L	1	0.0000
42	F	1	0.0000
43	K	1	-1.1141
44	K	1	-1.0861
45	F	1	0.0000
46	T	1	-0.5910
47	S	1	-0.6072
48	K	1	0.0000
49	A	1	0.0000
50	S	1	-0.4670
5	L	2	1.1869
6	G	2	0.4066
7	F	2	0.0000
8	V	2	-0.3603
9	E	2	-1.6046
10	A	2	0.0000
11	F	2	0.0000
12	N	2	-1.9157
13	S	2	-1.3240
14	L	2	0.0000
15	Q	2	-0.9613
16	A	2	-0.8046
17	S	2	-0.7176
18	A	2	0.0000
19	T	2	-0.5009
20	E	2	-0.9924
21	Y	2	0.0000
22	I	2	0.0281
23	G	2	-0.1548
24	Y	2	-0.1054
25	A	2	0.0000
26	W	2	0.3459
27	A	2	0.2721
28	M	2	0.0000
29	V	2	0.0000
30	V	2	0.2392
31	V	2	0.4804
32	I	2	0.0000
33	V	2	0.0000
34	G	2	-0.1436
35	A	2	0.0000
36	T	2	-0.2466
37	I	2	0.0000
38	G	2	0.0000
39	I	2	0.0000
40	K	2	-1.3137
41	L	2	-0.7193
42	F	2	0.0000
43	K	2	-1.1291
44	K	2	-1.6455
45	F	2	0.0000
46	T	2	-0.7354
47	S	2	-0.8400
48	K	2	-0.6854
49	A	2	0.0000
50	S	2	-0.5172
5	L	3	1.6024
6	G	3	0.0000
7	F	3	0.8970
8	V	3	0.2118
9	E	3	-1.1549
10	A	3	0.0000
11	F	3	-0.3161
12	N	3	-1.4257
13	S	3	-0.9153
14	L	3	0.0000
15	Q	3	-0.8204
16	A	3	-0.6785
17	S	3	-0.7127
18	A	3	0.0000
19	T	3	-0.6601
20	E	3	-1.3965
21	Y	3	0.0000
22	I	3	-0.2487
23	G	3	-0.3354
24	Y	3	-0.2613
25	A	3	0.0000
26	W	3	0.4070
27	A	3	0.4242
28	M	3	0.0000
29	V	3	0.0000
30	V	3	0.2107
31	V	3	0.5285
32	I	3	0.0000
33	V	3	0.0000
34	G	3	0.0583
35	A	3	-0.0300
36	T	3	-0.2532
37	I	3	0.0000
38	G	3	0.0000
39	I	3	0.0000
40	K	3	-1.3243
41	L	3	0.0000
42	F	3	0.0000
43	K	3	-1.4719
44	K	3	-1.2307
45	F	3	0.0000
46	T	3	-0.7271
47	S	3	-0.7421
48	K	3	-0.5935
49	A	3	0.0000
50	S	3	-0.4973
5	L	4	1.4851
6	G	4	1.2010
7	F	4	0.9612
8	V	4	0.1133
9	E	4	-1.1078
10	A	4	0.0000
11	F	4	-0.3483
12	N	4	-1.6059
13	S	4	-1.0377
14	L	4	0.0000
15	Q	4	-0.9846
16	A	4	-0.8241
17	S	4	-0.8318
18	A	4	0.0000
19	T	4	-0.7603
20	E	4	-1.5892
21	Y	4	0.0000
22	I	4	-0.3603
23	G	4	-0.4218
24	Y	4	-0.3449
25	A	4	0.0000
26	W	4	0.3217
27	A	4	0.4405
28	M	4	0.0000
29	V	4	0.0000
30	V	4	0.4153
31	V	4	0.6069
32	I	4	0.3859
33	V	4	0.0000
34	G	4	-0.0849
35	A	4	0.0905
36	T	4	-0.1032
37	I	4	0.0000
38	G	4	0.0000
39	I	4	0.0000
40	K	4	-0.8829
41	L	4	0.0000
42	F	4	0.0000
43	K	4	-1.0565
44	K	4	-0.9881
45	F	4	0.0000
46	T	4	-0.5955
47	S	4	-0.5937
48	K	4	0.0000
49	A	4	0.0000
50	S	4	-0.4368
5	L	5	1.4382
6	G	5	1.0471
7	F	5	0.7730
8	V	5	0.2043
9	E	5	-1.0697
10	A	5	0.0000
11	F	5	-0.4487
12	N	5	-1.6456
13	S	5	-0.9843
14	L	5	0.0000
15	Q	5	-1.0365
16	A	5	-0.8684
17	S	5	-0.8481
18	A	5	0.0000
19	T	5	-0.7595
20	E	5	-1.5884
21	Y	5	0.0000
22	I	5	-0.2676
23	G	5	-0.4141
24	Y	5	-0.2876
25	A	5	0.0000
26	W	5	0.3623
27	A	5	0.4559
28	M	5	0.0000
29	V	5	0.0000
30	V	5	0.3168
31	V	5	0.5681
32	I	5	0.4201
33	V	5	0.0000
34	G	5	0.1495
35	A	5	0.0000
36	T	5	-0.1359
37	I	5	0.0000
38	G	5	0.0000
39	I	5	0.0000
40	K	5	-0.9038
41	L	5	0.0000
42	F	5	0.0000
43	K	5	-0.9682
44	K	5	-0.9412
45	F	5	0.0000
46	T	5	-0.5553
47	S	5	-0.6051
48	K	5	-0.5457
49	A	5	0.0000
50	S	5	-0.4713
5	L	6	1.5732
6	G	6	0.0000
7	F	6	1.0103
8	V	6	0.3031
9	E	6	-0.8454
10	A	6	0.0000
11	F	6	-0.1177
12	N	6	-1.1863
13	S	6	-0.7559
14	L	6	0.0000
15	Q	6	-0.3823
16	A	6	-0.5585
17	S	6	-0.6781
18	A	6	0.0000
19	T	6	-0.6483
20	E	6	-1.4536
21	Y	6	0.0000
22	I	6	-0.3282
23	G	6	-0.3860
24	Y	6	-0.3323
25	A	6	0.0000
26	W	6	0.3332
27	A	6	0.4000
28	M	6	0.0000
29	V	6	0.0000
30	V	6	0.2076
31	V	6	0.4709
32	I	6	0.0000
33	V	6	0.0000
34	G	6	-0.1128
35	A	6	0.0000
36	T	6	-0.1863
37	I	6	0.0000
38	G	6	0.0000
39	I	6	0.0000
40	K	6	-1.0621
41	L	6	0.0000
42	F	6	0.0000
43	K	6	-0.8914
44	K	6	-0.8865
45	F	6	0.0000
46	T	6	-0.4856
47	S	6	-0.6140
48	K	6	0.0000
49	A	6	0.0000
50	S	6	-0.4466
5	L	7	1.4269
6	G	7	1.0407
7	F	7	0.8490
8	V	7	0.0995
9	E	7	-1.0807
10	A	7	0.0000
11	F	7	-0.4386
12	N	7	-1.6694
13	S	7	-1.0502
14	L	7	0.0000
15	Q	7	-0.8461
16	A	7	-0.8272
17	S	7	-0.7517
18	A	7	0.0000
19	T	7	-0.7196
20	E	7	-1.3595
21	Y	7	0.0000
22	I	7	0.0000
23	G	7	-0.3621
24	Y	7	-0.2730
25	A	7	0.0000
26	W	7	0.3930
27	A	7	0.4603
28	M	7	0.0000
29	V	7	0.0000
30	V	7	0.2479
31	V	7	0.5915
32	I	7	0.4749
33	V	7	0.0000
34	G	7	-0.0049
35	A	7	0.0000
36	T	7	-0.1828
37	I	7	0.0000
38	G	7	0.0000
39	I	7	0.0000
40	K	7	-1.1568
41	L	7	0.0000
42	F	7	0.0000
43	K	7	-1.1913
44	K	7	-1.0403
45	F	7	0.0000
46	T	7	-0.6485
47	S	7	-0.6973
48	K	7	-0.6736
49	A	7	0.0000
50	S	7	-0.5639
5	L	8	1.4060
6	G	8	0.4022
7	F	8	1.0497
8	V	8	0.3761
9	E	8	-1.1997
10	A	8	-0.1851
11	F	8	0.0865
12	N	8	-1.1375
13	S	8	-0.4416
14	L	8	0.3447
15	Q	8	-0.2266
16	A	8	-0.3237
17	S	8	-0.1590
18	A	8	0.0000
19	T	8	-0.2200
20	E	8	-0.8416
21	Y	8	0.0279
22	I	8	0.2854
23	G	8	-0.2161
24	Y	8	-0.0134
25	A	8	0.1635
26	W	8	0.5026
27	A	8	0.3660
28	M	8	0.0000
29	V	8	0.0000
30	V	8	0.2813
31	V	8	0.6049
32	I	8	0.4333
33	V	8	0.0000
34	G	8	-0.0075
35	A	8	0.0000
36	T	8	-0.1481
37	I	8	0.0000
38	G	8	0.0000
39	I	8	0.0000
40	K	8	-1.0038
41	L	8	0.0000
42	F	8	0.0000
43	K	8	-1.0356
44	K	8	-0.8924
45	F	8	0.0000
46	T	8	-0.5187
47	S	8	-0.5524
48	K	8	0.0000
49	A	8	0.0000
50	S	8	-0.3895

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	0.1822	6.039
4.5	0.1492	5.9634
5.0	0.1066	5.8475
5.5	0.0663	5.7101
6.0	0.0412	5.5728
6.5	0.0412	5.4576
7.0	0.0666	5.3829
7.5	0.1086	5.3472
8.0	0.1581	5.4912
8.5	0.2101	5.7344
9.0	0.2621	6.002