Project name: wild-type full

Chain sequence(s)	A: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; C: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; B: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; E: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; D: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; G: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; F: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; I: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; H: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; K: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; J: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; M: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; L: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; O: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; N: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Q: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; P: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; S: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; R: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; U: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; T: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; W: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; V: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Y: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; X: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Z: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; a: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; c: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; b: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; e: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; d: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; g: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; f: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; i: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; h: AEGDDPAKAAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
Selected Chain(s)	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,a,c,b,e,d,g,f,i,h
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:45:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/819682a7d2a180c/tmp/folded.pdb                (00:45:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:54:34)

• Minimal score value: -3.6034
• Maximal score value: 2.8019
• Average score: -0.3757
• Total score value: -657.5511

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	-1.6822
2	E	A	-2.8092
3	G	A	-2.5812
4	D	A	-3.0383
5	D	A	-2.3225
6	P	A	-1.3434
7	A	A	-1.0370
8	K	A	-1.6583
9	A	A	-1.0073
10	A	A	-0.2426
11	F	A	-0.1118
12	N	A	-0.8510
13	S	A	-0.1043
14	L	A	0.8141
15	Q	A	0.1502
16	A	A	-0.1956
17	S	A	-0.1201
18	A	A	0.3709
19	T	A	-0.0310
20	E	A	-0.9495
21	Y	A	-0.1588
22	I	A	0.4454
23	G	A	-0.3231
24	Y	A	-0.1201
25	A	A	0.3036
26	W	A	0.0000
27	A	A	0.4311
28	M	A	0.4468
29	V	A	0.3836
30	V	A	0.5337
31	V	A	0.7599
32	I	A	0.4752
33	V	A	0.0000
34	G	A	0.1836
35	A	A	0.0000
36	T	A	-0.1481
37	I	A	0.0000
38	G	A	0.0000
39	I	A	0.0000
40	K	A	-1.0176
41	L	A	0.0000
42	F	A	0.0000
43	K	A	-1.0943
44	K	A	-1.0071
45	F	A	0.0000
46	T	A	-0.5912
47	S	A	-0.6172
48	K	A	0.0000
49	A	A	0.0000
50	S	A	-0.5983
1	A	B	-1.6830
2	E	B	-2.8246
3	G	B	-2.6072
4	D	B	-3.0591
5	D	B	-2.3604
6	P	B	-1.3654
7	A	B	-1.0661
8	K	B	-1.7227
9	A	B	-1.0116
10	A	B	-0.2333
11	F	B	-0.0822
12	N	B	-0.7349
13	S	B	-0.0504
14	L	B	0.8665
15	Q	B	0.2071
16	A	B	-0.1204
17	S	B	-0.0506
18	A	B	0.4026
19	T	B	0.0156
20	E	B	-0.7762
21	Y	B	-0.0585
22	I	B	0.4585
23	G	B	-0.2761
24	Y	B	-0.0977
25	A	B	0.3225
26	W	B	0.0000
27	A	B	0.4171
28	M	B	0.3885
29	V	B	0.3408
30	V	B	0.4969
31	V	B	0.7003
32	I	B	0.4533
33	V	B	0.0000
34	G	B	0.1411
35	A	B	0.0000
36	T	B	-0.2078
37	I	B	0.0000
38	G	B	0.0000
39	I	B	0.0000
40	K	B	-1.1935
41	L	B	0.0000
42	F	B	0.0000
43	K	B	-1.0833
44	K	B	-0.8523
45	F	B	0.0000
46	T	B	-0.5181
47	S	B	-0.4997
48	K	B	0.0000
49	A	B	0.0000
50	S	B	-0.4867
1	A	C	-1.6827
2	E	C	-2.8245
3	G	C	-2.6074
4	D	C	-3.0589
5	D	C	-2.3616
6	P	C	-1.3671
7	A	C	-1.0743
8	K	C	-1.7329
9	A	C	-1.0146
10	A	C	-0.2364
11	F	C	-0.0872
12	N	C	-0.7408
13	S	C	-0.0514
14	L	C	0.8452
15	Q	C	0.1632
16	A	C	-0.1805
17	S	C	-0.1296
18	A	C	0.2913
19	T	C	-0.1230
20	E	C	-1.0269
21	Y	C	-0.2011
22	I	C	0.3315
23	G	C	-0.3667
24	Y	C	-0.1863
25	A	C	0.2283
26	W	C	0.0000
27	A	C	0.3704
28	M	C	0.3321
29	V	C	0.0000
30	V	C	0.4753
31	V	C	0.7168
32	I	C	0.4910
33	V	C	0.0000
34	G	C	0.1578
35	A	C	0.0000
36	T	C	-0.1605
37	I	C	0.0000
38	G	C	0.0000
39	I	C	0.0000
40	K	C	-1.1986
41	L	C	0.0000
42	F	C	0.0000
43	K	C	-1.1701
44	K	C	-1.0356
45	F	C	0.0000
46	T	C	-0.5880
47	S	C	-0.5882
48	K	C	0.0000
49	A	C	0.0000
50	S	C	-0.4935
1	A	D	-1.6823
2	E	D	-2.8231
3	G	D	-2.6053
4	D	D	-3.0565
5	D	D	-2.3492
6	P	D	-1.3599
7	A	D	-1.0680
8	K	D	-1.7331
9	A	D	-1.0174
10	A	D	-0.2214
11	F	D	-0.0770
12	N	D	-0.7988
13	S	D	-0.0755
14	L	D	0.8541
15	Q	D	0.1869
16	A	D	-0.1320
17	S	D	-0.0475
18	A	D	0.3922
19	T	D	0.0190
20	E	D	-0.7908
21	Y	D	-0.0813
22	I	D	0.4564
23	G	D	-0.2795
24	Y	D	-0.0898
25	A	D	0.3137
26	W	D	0.0000
27	A	D	0.4114
28	M	D	0.4158
29	V	D	0.4088
30	V	D	0.5363
31	V	D	0.7156
32	I	D	0.4431
33	V	D	0.0000
34	G	D	0.1397
35	A	D	0.0000
36	T	D	-0.2199
37	I	D	0.0000
38	G	D	0.0000
39	I	D	0.0000
40	K	D	-1.2436
41	L	D	0.0000
42	F	D	0.0000
43	K	D	-1.1233
44	K	D	-0.8559
45	F	D	0.0000
46	T	D	-0.5375
47	S	D	-0.5162
48	K	D	0.0000
49	A	D	0.0000
50	S	D	-0.5109
1	A	E	-1.7154
2	E	E	-2.9847
3	G	E	-2.8679
4	D	E	-3.2937
5	D	E	-2.6536
6	P	E	-1.5535
7	A	E	-1.1808
8	K	E	-2.2329
9	A	E	-1.2177
10	A	E	-0.0567
11	F	E	0.4984
12	N	E	-0.8996
13	S	E	-0.0957
14	L	E	0.8206
15	Q	E	-0.4204
16	A	E	-0.1301
17	S	E	0.1093
18	A	E	0.2900
19	T	E	0.2012
20	E	E	-0.3211
21	Y	E	0.8654
22	I	E	1.9589
23	G	E	0.6846
24	Y	E	0.7392
25	A	E	1.2933
26	W	E	1.5043
27	A	E	1.2430
28	M	E	1.6369
29	V	E	2.0068
30	V	E	1.6758
31	V	E	1.8600
32	I	E	2.5460
33	V	E	1.8464
34	G	E	1.1515
35	A	E	0.9654
36	T	E	0.8263
37	I	E	0.2846
38	G	E	0.0000
39	I	E	-0.5786
40	K	E	-1.5587
41	L	E	0.0000
42	F	E	0.0000
43	K	E	-2.0668
44	K	E	-1.7770
45	F	E	0.0000
46	T	E	-0.9872
47	S	E	-0.8935
48	K	E	0.0000
49	A	E	0.0000
50	S	E	-0.5690
1	A	F	-1.8685
2	E	F	-3.1087
3	G	F	-3.0274
4	D	F	-3.5955
5	D	F	-3.2951
6	P	F	-1.8160
7	A	F	-1.2990
8	K	F	-2.1848
9	A	F	-1.2021
10	A	F	-0.0300
11	F	F	0.5588
12	N	F	-0.6378
13	S	F	0.0732
14	L	F	1.0087
15	Q	F	-0.0856
16	A	F	0.0500
17	S	F	0.2334
18	A	F	0.4291
19	T	F	0.3086
20	E	F	-0.2150
21	Y	F	0.9465
22	I	F	1.9833
23	G	F	0.7119
24	Y	F	0.7652
25	A	F	1.3057
26	W	F	1.5304
27	A	F	1.2689
28	M	F	1.7017
29	V	F	2.0400
30	V	F	1.7418
31	V	F	1.9197
32	I	F	2.7029
33	V	F	1.9064
34	G	F	1.1848
35	A	F	0.9932
36	T	F	0.8300
37	I	F	0.2516
38	G	F	0.0000
39	I	F	-0.5690
40	K	F	-1.6912
41	L	F	0.0000
42	F	F	0.0000
43	K	F	-2.0027
44	K	F	-1.7701
45	F	F	0.0000
46	T	F	0.0000
47	S	F	-0.8678
48	K	F	0.0000
49	A	F	0.0000
50	S	F	-0.5798
1	A	G	-1.8689
2	E	G	-3.0921
3	G	G	-2.9984
4	D	G	-3.5738
5	D	G	-3.2663
6	P	G	-1.7965
7	A	G	-1.2766
8	K	G	-2.1161
9	A	G	-1.2204
10	A	G	-0.0958
11	F	G	0.4000
12	N	G	-0.8035
13	S	G	-0.0525
14	L	G	0.8443
15	Q	G	-0.3897
16	A	G	-0.0948
17	S	G	0.1444
18	A	G	0.3423
19	T	G	0.2559
20	E	G	-0.2271
21	Y	G	0.9197
22	I	G	1.9946
23	G	G	0.7228
24	Y	G	0.7704
25	A	G	1.3135
26	W	G	1.5188
27	A	G	1.2490
28	M	G	1.6853
29	V	G	1.9908
30	V	G	1.6741
31	V	G	1.8363
32	I	G	2.5409
33	V	G	1.8193
34	G	G	1.1229
35	A	G	0.9317
36	T	G	0.7694
37	I	G	0.1854
38	G	G	0.0000
39	I	G	-0.6082
40	K	G	-1.7408
41	L	G	0.0000
42	F	G	0.0000
43	K	G	-2.1100
44	K	G	-1.7287
45	F	G	0.0000
46	T	G	0.0000
47	S	G	-0.8895
48	K	G	0.0000
49	A	G	0.0000
50	S	G	-0.6621
1	A	H	-1.8720
2	E	H	-3.1124
3	G	H	-3.0326
4	D	H	-3.6034
5	D	H	-3.3069
6	P	H	-1.8212
7	A	H	-1.3010
8	K	H	-2.1926
9	A	H	-1.2107
10	A	H	-0.0262
11	F	H	0.5448
12	N	H	-0.6841
13	S	H	0.0482
14	L	H	0.9841
15	Q	H	-0.1320
16	A	H	0.0223
17	S	H	0.2111
18	A	H	0.4043
19	T	H	0.2937
20	E	H	-0.2403
21	Y	H	0.9151
22	I	H	1.9770
23	G	H	0.7056
24	Y	H	0.7873
25	A	H	1.3574
26	W	H	1.5592
27	A	H	1.2870
28	M	H	1.7451
29	V	H	2.1149
30	V	H	1.7166
31	V	H	1.8215
32	I	H	2.4114
33	V	H	1.7753
34	G	H	1.0912
35	A	H	0.8828
36	T	H	0.7235
37	I	H	0.2001
38	G	H	0.0000
39	I	H	-0.5514
40	K	H	-1.6404
41	L	H	0.0000
42	F	H	0.0000
43	K	H	-1.7718
44	K	H	-1.6472
45	F	H	0.0000
46	T	H	0.0000
47	S	H	-0.8142
48	K	H	0.0000
49	A	H	0.0000
50	S	H	-0.6510
1	A	I	-1.8737
2	E	I	-3.1110
3	G	I	-3.0294
4	D	I	-3.6032
5	D	I	-3.3231
6	P	I	-1.8385
7	A	I	-1.3307
8	K	I	-2.2177
9	A	I	-1.2680
10	A	I	-0.1266
11	F	I	0.3687
12	N	I	-0.8089
13	S	I	-0.0602
14	L	I	0.8224
15	Q	I	-0.4118
16	A	I	-0.1232
17	S	I	0.1080
18	A	I	0.3089
19	T	I	0.2028
20	E	I	-0.3295
21	Y	I	0.8808
22	I	I	1.9634
23	G	I	0.6894
24	Y	I	0.7448
25	A	I	1.2970
26	W	I	1.5162
27	A	I	1.2443
28	M	I	1.6500
29	V	I	1.9701
30	V	I	1.6681
31	V	I	1.8385
32	I	I	2.5331
33	V	I	1.8296
34	G	I	1.1386
35	A	I	0.9521
36	T	I	0.8012
37	I	I	0.2946
38	G	I	0.0000
39	I	I	-0.4981
40	K	I	-1.5884
41	L	I	0.0000
42	F	I	0.0000
43	K	I	-1.8203
44	K	I	-1.9138
45	F	I	0.0000
46	T	I	0.0000
47	S	I	-0.9139
48	K	I	0.0000
49	A	I	0.0000
50	S	I	-0.6420
1	A	J	-1.6608
2	E	J	-2.8062
3	G	J	-2.5580
4	D	J	-2.9750
5	D	J	-2.2154
6	P	J	-1.2056
7	A	J	0.0000
8	K	J	-2.0823
9	A	J	-1.2846
10	A	J	0.0000
11	F	J	0.0000
12	N	J	-1.5872
13	S	J	-0.9432
14	L	J	0.0000
15	Q	J	-0.9640
16	A	J	-0.8240
17	S	J	-0.7520
18	A	J	0.0000
19	T	J	-0.5741
20	E	J	-1.1056
21	Y	J	-0.1485
22	I	J	0.2137
23	G	J	0.0260
24	Y	J	1.0003
25	A	J	0.0000
26	W	J	1.5625
27	A	J	1.6533
28	M	J	1.7428
29	V	J	0.0000
30	V	J	2.7276
31	V	J	2.6949
32	I	J	1.7823
33	V	J	1.1876
34	G	J	0.8808
35	A	J	0.9408
36	T	J	0.7442
37	I	J	0.5822
38	G	J	0.6329
39	I	J	1.1904
40	K	J	0.6100
41	L	J	1.9873
42	F	J	2.2330
43	K	J	0.1684
44	K	J	-0.1386
45	F	J	1.1042
46	T	J	-0.0105
47	S	J	-0.7763
48	K	J	-1.5041
49	A	J	-0.7768
50	S	J	-0.7023
1	A	K	-1.6606
2	E	K	-2.7865
3	G	K	-2.5243
4	D	K	-2.9495
5	D	K	-2.1687
6	P	K	-1.1535
7	A	K	0.0000
8	K	K	-1.9127
9	A	K	-1.2005
10	A	K	0.0000
11	F	K	0.0000
12	N	K	-1.5128
13	S	K	-0.9070
14	L	K	0.0000
15	Q	K	-1.0034
16	A	K	-0.9376
17	S	K	-0.9108
18	A	K	0.0000
19	T	K	-0.7282
20	E	K	-1.5093
21	Y	K	-0.3089
22	I	K	0.1230
23	G	K	-0.0588
24	Y	K	1.1266
25	A	K	0.0000
26	W	K	1.6136
27	A	K	1.7460
28	M	K	1.7442
29	V	K	0.0000
30	V	K	2.7460
31	V	K	2.6459
32	I	K	1.5641
33	V	K	0.0000
34	G	K	0.7718
35	A	K	0.7185
36	T	K	0.3927
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4	D	Y	-2.9695
5	D	Y	-2.2046
6	P	Y	-1.1471
7	A	Y	0.0000
8	K	Y	-2.0670
9	A	Y	-1.2626
10	A	Y	0.0000
11	F	Y	0.0000
12	N	Y	-1.5390
13	S	Y	-0.9045
14	L	Y	0.0000
15	Q	Y	-0.8235
16	A	Y	-0.7292
17	S	Y	-0.7667
18	A	Y	0.0000
19	T	Y	-0.5738
20	E	Y	-1.2884
21	Y	Y	0.0000
22	I	Y	-0.1907
23	G	Y	-0.5805
24	Y	Y	0.0000
25	A	Y	0.0000
26	W	Y	0.0000
27	A	Y	0.1582
28	M	Y	0.0000
29	V	Y	0.0000
30	V	Y	0.3884
31	V	Y	0.6386
32	I	Y	0.4092
33	V	Y	0.0000
34	G	Y	0.0633
35	A	Y	0.0000
36	T	Y	-0.2831
37	I	Y	0.0000
38	G	Y	0.0000
39	I	Y	0.0000
40	K	Y	-1.7873
41	L	Y	0.0000
42	F	Y	0.0000
43	K	Y	-1.5042
44	K	Y	-1.3491
45	F	Y	0.0000
46	T	Y	0.0000
47	S	Y	-0.6745
48	K	Y	0.0000
49	A	Y	0.0000
50	S	Y	-0.7027
1	A	Z	-1.6589
2	E	Z	-2.7952
3	G	Z	-2.5399
4	D	Z	-2.9594
5	D	Z	-2.1858
6	P	Z	-1.1478
7	A	Z	0.0000
8	K	Z	-1.9747
9	A	Z	-1.2146
10	A	Z	0.0000
11	F	Z	0.0000
12	N	Z	-1.4667
13	S	Z	-0.8848
14	L	Z	0.0000
15	Q	Z	-0.9134
16	A	Z	-0.7636
17	S	Z	-0.7938
18	A	Z	0.0000
19	T	Z	-0.6309
20	E	Z	-1.3250
21	Y	Z	0.0000
22	I	Z	-0.2421
23	G	Z	-0.5895
24	Y	Z	0.0000
25	A	Z	0.0000
26	W	Z	0.0000
27	A	Z	0.1440
28	M	Z	0.0000
29	V	Z	0.0000
30	V	Z	0.3557
31	V	Z	0.5912
32	I	Z	0.3458
33	V	Z	0.0000
34	G	Z	0.0551
35	A	Z	0.0000
36	T	Z	-0.2885
37	I	Z	0.0000
38	G	Z	0.0000
39	I	Z	0.0000
40	K	Z	-1.6492
41	L	Z	0.0000
42	F	Z	0.0000
43	K	Z	-1.3245
44	K	Z	-1.2552
45	F	Z	0.0000
46	T	Z	-0.6614
47	S	Z	-0.6317
48	K	Z	0.0000
49	A	Z	0.0000
50	S	Z	-0.6813
1	A	a	-1.6606
2	E	a	-2.7980
3	G	a	-2.5444
4	D	a	-2.9645
5	D	a	-2.1962
6	P	a	-1.1411
7	A	a	0.0000
8	K	a	-2.0310
9	A	a	-1.2722
10	A	a	0.0000
11	F	a	0.0000
12	N	a	-1.6195
13	S	a	-0.9598
14	L	a	0.0000
15	Q	a	-0.9486
16	A	a	-0.7878
17	S	a	-0.7955
18	A	a	0.0000
19	T	a	-0.5847
20	E	a	-1.2726
21	Y	a	0.0000
22	I	a	-0.2103
23	G	a	-0.5688
24	Y	a	0.0000
25	A	a	0.0000
26	W	a	0.0000
27	A	a	0.1580
28	M	a	0.0000
29	V	a	0.0000
30	V	a	0.3999
31	V	a	0.6382
32	I	a	0.3819
33	V	a	0.0000
34	G	a	0.0911
35	A	a	0.0000
36	T	a	-0.2267
37	I	a	0.0000
38	G	a	0.0000
39	I	a	0.0000
40	K	a	-1.5197
41	L	a	0.0000
42	F	a	0.0000
43	K	a	-1.4691
44	K	a	-1.2442
45	F	a	0.0000
46	T	a	-0.7014
47	S	a	-0.6617
48	K	a	0.0000
49	A	a	0.0000
50	S	a	-0.6271
1	A	b	-1.6595
2	E	b	-2.7862
3	G	b	-2.5239
4	D	b	-2.9477
5	D	b	-2.1650
6	P	b	-1.1090
7	A	b	0.0000
8	K	b	-1.9329
9	A	b	-1.2219
10	A	b	0.0000
11	F	b	0.0000
12	N	b	-1.5713
13	S	b	-0.9371
14	L	b	0.0000
15	Q	b	-0.9722
16	A	b	-0.7909
17	S	b	-0.8002
18	A	b	0.0000
19	T	b	-0.6174
20	E	b	-1.2855
21	Y	b	0.0000
22	I	b	-0.2122
23	G	b	-0.5733
24	Y	b	0.0000
25	A	b	0.0000
26	W	b	0.0000
27	A	b	0.1317
28	M	b	0.0000
29	V	b	0.0000
30	V	b	0.3111
31	V	b	0.5463
32	I	b	0.0000
33	V	b	0.0000
34	G	b	0.0849
35	A	b	0.0000
36	T	b	-0.1360
37	I	b	0.0000
38	G	b	0.0000
39	I	b	0.0000
40	K	b	-0.9369
41	L	b	0.0000
42	F	b	0.0000
43	K	b	-1.1742
44	K	b	-1.0055
45	F	b	0.0000
46	T	b	-0.6089
47	S	b	-0.6302
48	K	b	0.0000
49	A	b	0.0000
50	S	b	-0.5548
1	A	c	-1.6606
2	E	c	-2.8050
3	G	c	-2.5563
4	D	c	-2.9730
5	D	c	-2.2116
6	P	c	-1.1625
7	A	c	0.0000
8	K	c	-2.0445
9	A	c	-1.2428
10	A	c	0.0000
11	F	c	0.0000
12	N	c	-1.4734
13	S	c	-0.8908
14	L	c	0.0000
15	Q	c	-0.8969
16	A	c	-0.7510
17	S	c	-0.7768
18	A	c	0.0000
19	T	c	-0.5882
20	E	c	-1.2748
21	Y	c	0.0000
22	I	c	-0.2119
23	G	c	-0.5714
24	Y	c	0.0000
25	A	c	0.0000
26	W	c	0.0000
27	A	c	0.1187
28	M	c	0.0000
29	V	c	0.0000
30	V	c	0.2717
31	V	c	0.4797
32	I	c	0.0000
33	V	c	0.0000
34	G	c	0.0434
35	A	c	0.0000
36	T	c	-0.1749
37	I	c	0.0000
38	G	c	0.0000
39	I	c	0.0000
40	K	c	-1.0629
41	L	c	0.0000
42	F	c	0.0000
43	K	c	-1.1435
44	K	c	-0.8502
45	F	c	0.0000
46	T	c	-0.5653
47	S	c	-0.5588
48	K	c	0.0000
49	A	c	0.0000
50	S	c	-0.6289
1	A	d	-1.6604
2	E	d	-2.8068
3	G	d	-2.5579
4	D	d	-2.9735
5	D	d	-2.1387
6	P	d	-0.9640
7	A	d	-0.7298
8	K	d	-1.8773
9	A	d	-1.1609
10	A	d	0.0000
11	F	d	-0.5602
12	N	d	-1.2945
13	S	d	-0.7970
14	L	d	0.0000
15	Q	d	-0.7586
16	A	d	-0.7215
17	S	d	-0.6803
18	A	d	0.0000
19	T	d	-0.6063
20	E	d	-1.3387
21	Y	d	0.0000
22	I	d	-0.3188
23	G	d	-0.6026
24	Y	d	0.0000
25	A	d	0.0000
26	W	d	0.0000
27	A	d	0.1483
28	M	d	0.0000
29	V	d	0.0000
30	V	d	0.3484
31	V	d	0.5729
32	I	d	0.3975
33	V	d	0.0000
34	G	d	0.0625
35	A	d	0.0000
36	T	d	-0.2037
37	I	d	0.0000
38	G	d	0.0000
39	I	d	0.0000
40	K	d	-1.5047
41	L	d	0.0000
42	F	d	0.0000
43	K	d	-1.3902
44	K	d	-1.2399
45	F	d	0.0000
46	T	d	-0.7000
47	S	d	-0.6747
48	K	d	0.0000
49	A	d	0.0000
50	S	d	-0.7973
1	A	e	-1.6648
2	E	e	-2.8197
3	G	e	-2.5797
4	D	e	-2.9965
5	D	e	-2.1905
6	P	e	-0.9895
7	A	e	-0.7621
8	K	e	-1.9229
9	A	e	-1.1568
10	A	e	0.0000
11	F	e	-0.5399
12	N	e	-1.1818
13	S	e	-0.7449
14	L	e	0.0000
15	Q	e	-0.7056
16	A	e	-0.6688
17	S	e	-0.6425
18	A	e	0.0000
19	T	e	-0.5725
20	E	e	-1.2536
21	Y	e	0.0000
22	I	e	-0.2621
23	G	e	-0.5769
24	Y	e	0.0000
25	A	e	0.0000
26	W	e	0.0000
27	A	e	0.1204
28	M	e	0.0000
29	V	e	0.0000
30	V	e	0.3204
31	V	e	0.5191
32	I	e	0.0000
33	V	e	0.0000
34	G	e	0.0513
35	A	e	0.0000
36	T	e	-0.1902
37	I	e	0.0000
38	G	e	0.0000
39	I	e	0.0000
40	K	e	-1.2150
41	L	e	0.0000
42	F	e	0.0000
43	K	e	-1.3257
44	K	e	-1.1450
45	F	e	0.0000
46	T	e	-0.6758
47	S	e	-0.6753
48	K	e	0.0000
49	A	e	0.0000
50	S	e	-0.7665
1	A	f	-1.6653
2	E	f	-2.7913
3	G	f	-2.5293
4	D	f	-2.9579
5	D	f	-2.1151
6	P	f	-0.9529
7	A	f	-0.6910
8	K	f	-1.7873
9	A	f	-1.1744
10	A	f	0.0000
11	F	f	-0.6241
12	N	f	-1.5031
13	S	f	-0.8948
14	L	f	0.0000
15	Q	f	-0.8479
16	A	f	-0.7667
17	S	f	-0.6915
18	A	f	0.0000
19	T	f	-0.5829
20	E	f	-1.2627
21	Y	f	0.0000
22	I	f	-0.2668
23	G	f	-0.5771
24	Y	f	0.0000
25	A	f	0.0000
26	W	f	0.0000
27	A	f	0.1358
28	M	f	0.0000
29	V	f	0.0000
30	V	f	0.3578
31	V	f	0.5690
32	I	f	0.3504
33	V	f	0.0000
34	G	f	0.0989
35	A	f	0.0000
36	T	f	-0.1564
37	I	f	0.0000
38	G	f	0.0000
39	I	f	0.0000
40	K	f	-1.1072
41	L	f	0.0000
42	F	f	0.0000
43	K	f	-1.1420
44	K	f	-1.0112
45	F	f	0.0000
46	T	f	-0.5858
47	S	f	-0.5938
48	K	f	0.0000
49	A	f	0.0000
50	S	f	-0.6171
1	A	g	-1.6621
2	E	g	-2.8074
3	G	g	-2.5592
4	D	g	-2.9772
5	D	g	-2.1493
6	P	g	-0.9738
7	A	g	-0.7533
8	K	g	-1.9025
9	A	g	-1.1740
10	A	g	0.0000
11	F	g	-0.5824
12	N	g	-1.3330
13	S	g	-0.8147
14	L	g	0.0000
15	Q	g	-0.7556
16	A	g	-0.6971
17	S	g	-0.6436
18	A	g	0.0000
19	T	g	-0.5331
20	E	g	-1.1971
21	Y	g	0.0000
22	I	g	-0.1821
23	G	g	-0.5460
24	Y	g	0.0000
25	A	g	0.0000
26	W	g	0.0000
27	A	g	0.1192
28	M	g	0.0000
29	V	g	0.0000
30	V	g	0.3104
31	V	g	0.4911
32	I	g	0.0000
33	V	g	0.0000
34	G	g	0.0712
35	A	g	0.0000
36	T	g	-0.1024
37	I	g	0.0000
38	G	g	0.0000
39	I	g	0.0000
40	K	g	-0.8992
41	L	g	0.0000
42	F	g	0.0000
43	K	g	-1.2172
44	K	g	-0.9699
45	F	g	0.0000
46	T	g	-0.5972
47	S	g	-0.6024
48	K	g	0.0000
49	A	g	0.0000
50	S	g	-0.4666
1	A	h	-1.6616
2	E	h	-2.8036
3	G	h	-2.5533
4	D	h	-2.9728
5	D	h	-2.1431
6	P	h	-0.9354
7	A	h	-0.6782
8	K	h	-1.8171
9	A	h	-1.1248
10	A	h	0.0000
11	F	h	-0.5297
12	N	h	-1.2146
13	S	h	-0.7598
14	L	h	0.0000
15	Q	h	-0.7542
16	A	h	-0.7040
17	S	h	-0.6702
18	A	h	0.0000
19	T	h	-0.6102
20	E	h	-1.3204
21	Y	h	0.0000
22	I	h	-0.2830
23	G	h	-0.5958
24	Y	h	0.0000
25	A	h	0.0000
26	W	h	0.0000
27	A	h	0.1380
28	M	h	0.0000
29	V	h	0.0000
30	V	h	0.3678
31	V	h	0.5772
32	I	h	0.3576
33	V	h	0.0000
34	G	h	0.1172
35	A	h	0.0000
36	T	h	-0.1160
37	I	h	0.0000
38	G	h	0.0000
39	I	h	0.0000
40	K	h	-1.0435
41	L	h	0.0000
42	F	h	0.0000
43	K	h	-1.2905
44	K	h	-1.0397
45	F	h	0.0000
46	T	h	-0.6561
47	S	h	-0.6605
48	K	h	0.0000
49	A	h	0.0000
50	S	h	-0.6536
1	A	i	-1.6888
2	E	i	-2.8337
3	G	i	-2.6210
4	D	i	-3.0759
5	D	i	-2.3898
6	P	i	-1.3812
7	A	i	-1.0900
8	K	i	-1.7862
9	A	i	-1.0567
10	A	i	-0.2845
11	F	i	-0.1630
12	N	i	-0.8339
13	S	i	-0.1629
14	L	i	0.6412
15	Q	i	0.0856
16	A	i	-0.2127
17	S	i	-0.1455
18	A	i	0.3144
19	T	i	-0.0520
20	E	i	-0.9060
21	Y	i	-0.1195
22	I	i	0.4297
23	G	i	-0.3036
24	Y	i	-0.1373
25	A	i	0.2530
26	W	i	0.0000
27	A	i	0.3754
28	M	i	0.3468
29	V	i	0.0000
30	V	i	0.4283
31	V	i	0.6916
32	I	i	0.4117
33	V	i	0.0000
34	G	i	0.1519
35	A	i	0.0000
36	T	i	-0.2230
37	I	i	0.0000
38	G	i	0.0000
39	I	i	0.0000
40	K	i	-1.1363
41	L	i	0.0000
42	F	i	0.0000
43	K	i	-1.1933
44	K	i	-1.0068
45	F	i	0.0000
46	T	i	-0.6014
47	S	i	-0.5990
48	K	i	0.0000
49	A	i	0.0000
50	S	i	-0.6431

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	0.0085	4.21
4.5	-0.0463	4.217
5.0	-0.11	4.238
5.5	-0.1703	4.295
6.0	-0.2137	4.4228
6.5	-0.2306	4.6386
7.0	-0.2222	4.9305
7.5	-0.1977	5.2523
8.0	-0.1644	5.5843
8.5	-0.1239	5.9183
9.0	-0.0756	6.2488