Project name: 3zq3 full

Chain sequence(s)	1: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 0: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 3: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 2: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 5: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 4: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 7: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 6: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 8: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; A: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; C: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; B: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; E: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; D: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; G: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; F: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; I: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; H: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; K: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; J: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; M: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; L: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; O: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; N: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Q: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; P: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; S: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; R: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; U: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; T: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; W: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; V: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Y: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; X: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Z: LVNVAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:22:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1b6ead3912226df/tmp/folded.pdb                (00:22:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:29:59)

• Minimal score value: -2.5006
• Maximal score value: 2.7687
• Average score: 0.1196
• Total score value: 188.3772

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	L	A	2.0144
7	V	A	1.4722
8	N	A	0.4691
9	V	A	1.5457
10	A	A	1.2058
11	F	A	0.7159
12	N	A	-0.5522
13	S	A	0.0745
14	L	A	0.8308
15	Q	A	0.0589
16	A	A	-0.4523
17	S	A	-0.2927
18	A	A	0.1588
19	T	A	-0.2473
20	E	A	-1.3562
21	Y	A	0.0737
22	I	A	0.3809
23	G	A	-0.0629
24	Y	A	-0.0012
25	A	A	0.3016
26	W	A	0.7133
27	A	A	0.0000
28	M	A	0.3912
29	V	A	0.2382
30	V	A	0.0000
31	V	A	0.8537
32	I	A	0.0000
33	V	A	0.0000
34	G	A	0.1503
35	A	A	0.0000
36	T	A	-0.3450
37	I	A	0.0000
38	G	A	0.0000
39	I	A	0.0000
40	K	A	-1.2080
41	L	A	0.0000
42	F	A	0.0000
43	K	A	-1.0493
44	K	A	-1.0087
45	F	A	0.0000
46	T	A	-0.6012
47	S	A	-0.5715
48	K	A	0.0000
49	A	A	0.0000
50	S	A	-0.5496
6	L	B	2.1922
7	V	B	1.6195
8	N	B	0.3202
9	V	B	1.4168
10	A	B	1.0701
11	F	B	0.6332
12	N	B	-0.6907
13	S	B	0.0127
14	L	B	0.5318
15	Q	B	-0.0214
16	A	B	-0.4185
17	S	B	-0.2288
18	A	B	0.0000
19	T	B	-0.1250
20	E	B	-0.8447
21	Y	B	0.1580
22	I	B	0.4184
23	G	B	0.0472
24	Y	B	-0.0239
25	A	B	0.3118
26	W	B	0.7126
27	A	B	0.0000
28	M	B	0.6475
29	V	B	0.0000
30	V	B	0.0000
31	V	B	0.8274
32	I	B	0.1902
33	V	B	0.0000
34	G	B	0.5023
35	A	B	0.0000
36	T	B	-0.2211
37	I	B	0.0000
38	G	B	0.0000
39	I	B	0.0000
40	K	B	-1.2503
41	L	B	0.0000
42	F	B	0.0000
43	K	B	-1.2798
44	K	B	-1.1276
45	F	B	0.0000
46	T	B	-0.5775
47	S	B	-0.6574
48	K	B	0.0000
49	A	B	0.0000
50	S	B	-0.3852
6	L	C	2.0664
7	V	C	1.6197
8	N	C	0.5891
9	V	C	1.7510
10	A	C	1.3155
11	F	C	0.7879
12	N	C	-0.5046
13	S	C	0.1208
14	L	C	0.6932
15	Q	C	0.0353
16	A	C	-0.5482
17	S	C	-0.4066
18	A	C	0.0726
19	T	C	-0.3612
20	E	C	-1.4319
21	Y	C	-0.0302
22	I	C	0.2965
23	G	C	-0.1124
24	Y	C	-0.0466
25	A	C	0.2596
26	W	C	0.6958
27	A	C	0.0000
28	M	C	0.5586
29	V	C	0.0000
30	V	C	0.0000
31	V	C	0.9971
32	I	C	0.3524
33	V	C	0.0000
34	G	C	0.2644
35	A	C	0.0000
36	T	C	-0.2800
37	I	C	0.0000
38	G	C	0.0000
39	I	C	0.0000
40	K	C	-1.3010
41	L	C	0.0000
42	F	C	0.0000
43	K	C	-1.0573
44	K	C	-0.9836
45	F	C	0.0000
46	T	C	-0.5916
47	S	C	-0.4902
48	K	C	0.0000
49	A	C	0.0000
50	S	C	-0.3879
6	L	D	1.9615
7	V	D	1.4806
8	N	D	0.2929
9	V	D	1.6345
10	A	D	1.2468
11	F	D	0.6992
12	N	D	-0.5626
13	S	D	0.1260
14	L	D	0.7578
15	Q	D	0.0617
16	A	D	-0.5227
17	S	D	-0.3370
18	A	D	0.1147
19	T	D	-0.3298
20	E	D	-1.4140
21	Y	D	-0.0353
22	I	D	0.3146
23	G	D	-0.0992
24	Y	D	-0.1655
25	A	D	0.3213
26	W	D	0.8129
27	A	D	1.1172
28	M	D	0.7718
29	V	D	0.4506
30	V	D	0.0000
31	V	D	1.4841
32	I	D	0.0000
33	V	D	0.0000
34	G	D	0.4033
35	A	D	0.1247
36	T	D	-0.2041
37	I	D	0.0000
38	G	D	0.0000
39	I	D	0.0000
40	K	D	-1.0037
41	L	D	0.0000
42	F	D	0.0000
43	K	D	-0.7874
44	K	D	-0.7203
45	F	D	0.0000
46	T	D	-0.4691
47	S	D	-0.5323
48	K	D	-0.4136
49	A	D	0.0000
50	S	D	-0.5479
6	L	E	2.7663
7	V	E	2.7517
8	N	E	1.3183
9	V	E	2.3612
10	A	E	2.1952
11	F	E	2.2419
12	N	E	0.2720
13	S	E	0.6293
14	L	E	1.0290
15	Q	E	-0.3466
16	A	E	-0.3267
17	S	E	0.0543
18	A	E	0.1421
19	T	E	-0.0564
20	E	E	-0.5460
21	Y	E	1.3211
22	I	E	1.8582
23	G	E	0.9833
24	Y	E	1.1750
25	A	E	1.5867
26	W	E	1.9644
27	A	E	1.7854
28	M	E	1.5596
29	V	E	1.8027
30	V	E	1.8228
31	V	E	1.7734
32	I	E	2.1613
33	V	E	1.7426
34	G	E	0.9620
35	A	E	0.8617
36	T	E	0.6114
37	I	E	0.2219
38	G	E	0.0000
39	I	E	-0.7017
40	K	E	-2.0218
41	L	E	0.0000
42	F	E	0.0000
43	K	E	-2.4009
44	K	E	-2.0298
45	F	E	0.0000
46	T	E	-1.1738
47	S	E	-0.8647
48	K	E	0.0000
49	A	E	0.0000
50	S	E	-0.4001
6	L	F	2.7649
7	V	F	2.7504
8	N	F	1.3130
9	V	F	2.3835
10	A	F	2.2423
11	F	F	2.3457
12	N	F	0.4051
13	S	F	0.7219
14	L	F	1.2309
15	Q	F	0.0884
16	A	F	-0.0730
17	S	F	0.4461
18	A	F	0.4385
19	T	F	0.1614
20	E	F	-0.2626
21	Y	F	1.6085
22	I	F	2.0836
23	G	F	1.1599
24	Y	F	1.0969
25	A	F	1.7082
26	W	F	2.1433
27	A	F	1.9040
28	M	F	1.5871
29	V	F	1.8375
30	V	F	2.0699
31	V	F	1.9280
32	I	F	2.1914
33	V	F	1.7454
34	G	F	1.0610
35	A	F	0.9087
36	T	F	0.6687
37	I	F	0.3180
38	G	F	0.0000
39	I	F	-0.4966
40	K	F	-1.6593
41	L	F	0.0000
42	F	F	0.0000
43	K	F	-2.1705
44	K	F	-1.7772
45	F	F	0.0000
46	T	F	-0.9748
47	S	F	-0.8196
48	K	F	0.0000
49	A	F	0.0000
50	S	F	-0.4573
6	L	G	2.7634
7	V	G	2.7504
8	N	G	1.3172
9	V	G	2.3619
10	A	G	2.2041
11	F	G	2.2553
12	N	G	0.2910
13	S	G	0.6542
14	L	G	1.0418
15	Q	G	-0.3179
16	A	G	-0.3229
17	S	G	0.0376
18	A	G	0.1458
19	T	G	-0.0791
20	E	G	-0.6900
21	Y	G	1.2534
22	I	G	1.8827
23	G	G	0.9920
24	Y	G	1.0519
25	A	G	1.6813
26	W	G	1.9834
27	A	G	1.8055
28	M	G	0.0000
29	V	G	1.7227
30	V	G	1.9010
31	V	G	1.7646
32	I	G	2.0789
33	V	G	1.7048
34	G	G	0.9987
35	A	G	0.8410
36	T	G	0.6267
37	I	G	0.2452
38	G	G	0.0000
39	I	G	-0.6618
40	K	G	-1.8491
41	L	G	0.0000
42	F	G	0.0000
43	K	G	-2.3650
44	K	G	-1.8841
45	F	G	0.0000
46	T	G	-1.1592
47	S	G	-0.8685
48	K	G	0.0000
49	A	G	0.0000
50	S	G	-0.4991
6	L	H	2.7687
7	V	H	2.7534
8	N	H	1.3174
9	V	H	2.3903
10	A	H	2.2460
11	F	H	2.3495
12	N	H	0.4094
13	S	H	0.7335
14	L	H	1.2282
15	Q	H	0.0549
16	A	H	-0.1357
17	S	H	0.3710
18	A	H	0.3337
19	T	H	0.0225
20	E	H	-0.4772
21	Y	H	1.4030
22	I	H	1.8712
23	G	H	1.0691
24	Y	H	1.1596
25	A	H	1.7022
26	W	H	2.2064
27	A	H	1.8923
28	M	H	1.6055
29	V	H	1.8530
30	V	H	1.9442
31	V	H	1.8130
32	I	H	2.1099
33	V	H	1.7232
34	G	H	1.0184
35	A	H	0.8597
36	T	H	0.6019
37	I	H	0.2267
38	G	H	0.0000
39	I	H	-0.7136
40	K	H	-1.9685
41	L	H	0.0000
42	F	H	0.0000
43	K	H	-2.5006
44	K	H	-2.1235
45	F	H	0.0000
46	T	H	-1.2663
47	S	H	-0.9428
48	K	H	0.0000
49	A	H	0.0000
50	S	H	-0.5008
6	L	I	2.7635
7	V	I	2.7532
8	N	I	1.3193
9	V	I	2.3631
10	A	I	2.2018
11	F	I	2.2660
12	N	I	0.3072
13	S	I	0.6653
14	L	I	1.0611
15	Q	I	-0.2856
16	A	I	-0.3308
17	S	I	0.1762
18	A	I	0.1483
19	T	I	-0.1535
20	E	I	-0.7420
21	Y	I	1.2134
22	I	I	1.8004
23	G	I	0.9304
24	Y	I	1.0001
25	A	I	1.6483
26	W	I	2.1804
27	A	I	1.8597
28	M	I	1.6081
29	V	I	1.8519
30	V	I	1.9384
31	V	I	1.8399
32	I	I	2.1869
33	V	I	1.7444
34	G	I	1.0163
35	A	I	0.9175
36	T	I	0.6887
37	I	I	0.3310
38	G	I	0.0000
39	I	I	-0.6135
40	K	I	-1.8227
41	L	I	0.0000
42	F	I	0.0000
43	K	I	-2.4712
44	K	I	-2.0002
45	F	I	0.0000
46	T	I	-1.1918
47	S	I	-0.8948
48	K	I	0.0000
49	A	I	0.0000
50	S	I	-0.3977
6	L	J	1.7750
7	V	J	0.8295
8	N	J	-0.1524
9	V	J	1.3199
10	A	J	0.0000
11	F	J	0.0000
12	N	J	-1.1086
13	S	J	-0.5092
14	L	J	0.0000
15	Q	J	-0.6282
16	A	J	-0.7556
17	S	J	-0.7930
18	A	J	0.0000
19	T	J	-0.5214
20	E	J	-1.0985
21	Y	J	-0.1144
22	I	J	0.1739
23	G	J	-0.0236
24	Y	J	0.9063
25	A	J	0.0000
26	W	J	1.2046
27	A	J	1.4779
28	M	J	1.5226
29	V	J	0.0000
30	V	J	2.2648
31	V	J	2.4233
32	I	J	1.5515
33	V	J	0.0000
34	G	J	0.6203
35	A	J	0.6461
36	T	J	0.5391
37	I	J	0.1758
38	G	J	0.2404
39	I	J	0.7856
40	K	J	0.3003
41	L	J	1.4363
42	F	J	2.1155
43	K	J	0.4339
44	K	J	0.2572
45	F	J	1.5543
46	T	J	0.4112
47	S	J	-0.4667
48	K	J	-1.2083
49	A	J	-0.5354
50	S	J	-0.4914
6	L	K	1.9509
7	V	K	1.0999
8	N	K	0.3608
9	V	K	1.6473
10	A	K	0.0000
11	F	K	0.0000
12	N	K	-0.9025
13	S	K	-0.3741
14	L	K	0.0000
15	Q	K	-0.5177
16	A	K	-0.6570
17	S	K	-0.7118
18	A	K	0.0000
19	T	K	-0.4583
20	E	K	-1.0013
21	Y	K	-0.2547
22	I	K	0.1341
23	G	K	-0.0467
24	Y	K	0.8280
25	A	K	0.0000
26	W	K	1.2035
27	A	K	1.4598
28	M	K	1.5021
29	V	K	0.0000
30	V	K	2.2815
31	V	K	2.4287
32	I	K	1.5848
33	V	K	0.0000
34	G	K	0.6121
35	A	K	0.6441
36	T	K	0.5754
37	I	K	0.1190
38	G	K	0.0816
39	I	K	0.6939
40	K	K	0.2028
41	L	K	1.2494
42	F	K	2.0128
43	K	K	0.3588
44	K	K	0.1391
45	F	K	1.5032
46	T	K	0.3855
47	S	K	-0.4825
48	K	K	-1.2100
49	A	K	-0.5361
50	S	K	-0.4888
6	L	L	1.7912
7	V	L	0.8122
8	N	L	-0.1560
9	V	L	1.3236
10	A	L	0.0000
11	F	L	0.0000
12	N	L	-1.1148
13	S	L	-0.5150
14	L	L	0.0000
15	Q	L	-0.7808
16	A	L	-0.7281
17	S	L	-0.7573
18	A	L	0.0000
19	T	L	-0.4988
20	E	L	-1.0507
21	Y	L	-0.2651
22	I	L	0.1439
23	G	L	-0.0759
24	Y	L	0.7909
25	A	L	0.0000
26	W	L	1.2200
27	A	L	1.4552
28	M	L	1.5092
29	V	L	0.0000
30	V	L	2.2352
31	V	L	2.4240
32	I	L	1.5194
33	V	L	0.0000
34	G	L	0.6059
35	A	L	0.6528
36	T	L	0.5944
37	I	L	0.1878
38	G	L	0.2440
39	I	L	0.7922
40	K	L	0.2974
41	L	L	1.4272
42	F	L	2.1048
43	K	L	0.4130
44	K	L	0.1956
45	F	L	1.5287
46	T	L	0.4042
47	S	L	-0.4619
48	K	L	-1.2151
49	A	L	-0.5374
50	S	L	-0.4815
6	L	M	1.7769
7	V	M	0.7774
8	N	M	-0.1909
9	V	M	1.3048
10	A	M	0.0000
11	F	M	0.0000
12	N	M	-1.1049
13	S	M	-0.4871
14	L	M	0.0000
15	Q	M	-0.7595
16	A	M	-0.7042
17	S	M	-0.7207
18	A	M	0.0000
19	T	M	-0.4604
20	E	M	-0.9605
21	Y	M	-0.2564
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23	G	1	-0.0328
24	Y	1	-0.1250
25	A	1	0.0000
26	W	1	0.6042
27	A	1	0.8486
28	M	1	0.0000
29	V	1	0.0000
30	V	1	0.9957
31	V	1	0.8455
32	I	1	0.0000
33	V	1	0.0000
34	G	1	0.2168
35	A	1	0.0340
36	T	1	-0.2224
37	I	1	0.0000
38	G	1	0.0000
39	I	1	0.0000
40	K	1	-0.9372
41	L	1	0.0000
42	F	1	0.0000
43	K	1	-0.8593
44	K	1	-0.6840
45	F	1	0.0000
46	T	1	-0.4149
47	S	1	-0.4373
48	K	1	0.0000
49	A	1	0.0000
50	S	1	-0.3839
6	L	2	1.9768
7	V	2	1.0105
8	N	2	0.1747
9	V	2	1.4834
10	A	2	0.0000
11	F	2	0.0000
12	N	2	-1.0115
13	S	2	-0.4873
14	L	2	0.0000
15	Q	2	-0.7855
16	A	2	-0.8539
17	S	2	-0.8513
18	A	2	0.0000
19	T	2	-0.6739
20	E	2	-1.3970
21	Y	2	0.0000
22	I	2	-0.2167
23	G	2	-0.1947
24	Y	2	-0.1136
25	A	2	0.0000
26	W	2	0.4662
27	A	2	0.7647
28	M	2	0.0000
29	V	2	0.0000
30	V	2	0.0000
31	V	2	0.6951
32	I	2	0.0000
33	V	2	0.0000
34	G	2	0.1362
35	A	2	0.0000
36	T	2	-0.2023
37	I	2	0.0000
38	G	2	0.0000
39	I	2	0.0000
40	K	2	-0.9898
41	L	2	0.0000
42	F	2	0.0000
43	K	2	-1.1222
44	K	2	-0.8127
45	F	2	0.0000
46	T	2	-0.5182
47	S	2	-0.4934
48	K	2	0.0000
49	A	2	0.0000
50	S	2	-0.4233
6	L	3	1.7995
7	V	3	1.0224
8	N	3	-0.0548
9	V	3	1.0062
10	A	3	0.0000
11	F	3	0.1143
12	N	3	-0.9635
13	S	3	-0.3817
14	L	3	0.0000
15	Q	3	-0.6555
16	A	3	-0.7545
17	S	3	-0.5885
18	A	3	0.0000
19	T	3	-0.5191
20	E	3	-1.1610
21	Y	3	0.0000
22	I	3	-0.1697
23	G	3	-0.1190
24	Y	3	-0.2099
25	A	3	0.0000
26	W	3	0.5641
27	A	3	0.8160
28	M	3	0.0000
29	V	3	0.0000
30	V	3	0.0000
31	V	3	0.9331
32	I	3	0.0000
33	V	3	0.0000
34	G	3	0.2512
35	A	3	0.0000
36	T	3	-0.2359
37	I	3	0.0000
38	G	3	0.0000
39	I	3	0.0000
40	K	3	-1.0347
41	L	3	0.0000
42	F	3	0.0000
43	K	3	-1.0948
44	K	3	-1.0768
45	F	3	0.0000
46	T	3	-0.6156
47	S	3	-0.5574
48	K	3	0.0000
49	A	3	0.0000
50	S	3	-0.4009
6	L	4	1.7084
7	V	4	0.9794
8	N	4	-0.0454
9	V	4	0.9002
10	A	4	0.0000
11	F	4	0.0756
12	N	4	-1.1021
13	S	4	-0.5711
14	L	4	0.0000
15	Q	4	-0.6207
16	A	4	-0.7348
17	S	4	-0.6568
18	A	4	0.0000
19	T	4	-0.5720
20	E	4	-1.2576
21	Y	4	0.0000
22	I	4	-0.2439
23	G	4	-0.2323
24	Y	4	-0.3252
25	A	4	0.0000
26	W	4	0.4658
27	A	4	0.6665
28	M	4	0.0000
29	V	4	0.0000
30	V	4	0.8156
31	V	4	0.6845
32	I	4	0.0000
33	V	4	0.0000
34	G	4	0.1888
35	A	4	0.0000
36	T	4	-0.2329
37	I	4	0.0000
38	G	4	0.0000
39	I	4	0.0000
40	K	4	-1.0725
41	L	4	0.0000
42	F	4	0.0000
43	K	4	-1.1490
44	K	4	-1.0708
45	F	4	0.0000
46	T	4	-0.5983
47	S	4	-0.5647
48	K	4	0.0000
49	A	4	0.0000
50	S	4	-0.4134
6	L	5	2.1951
7	V	5	1.4057
8	N	5	0.4853
9	V	5	1.5306
10	A	5	0.0000
11	F	5	0.3258
12	N	5	-0.9006
13	S	5	-0.3765
14	L	5	0.0000
15	Q	5	-0.7065
16	A	5	-0.9394
17	S	5	-0.8084
18	A	5	0.0000
19	T	5	-0.8665
20	E	5	-1.9553
21	Y	5	0.0000
22	I	5	-0.3707
23	G	5	-0.4979
24	Y	5	-0.5795
25	A	5	0.0000
26	W	5	0.3870
27	A	5	0.6999
28	M	5	0.0000
29	V	5	0.0000
30	V	5	0.8729
31	V	5	0.8980
32	I	5	0.0000
33	V	5	0.0000
34	G	5	0.1527
35	A	5	0.0000
36	T	5	-0.2165
37	I	5	0.0000
38	G	5	0.0000
39	I	5	0.0000
40	K	5	-1.2028
41	L	5	0.0000
42	F	5	0.0000
43	K	5	-1.0559
44	K	5	-1.0383
45	F	5	0.0000
46	T	5	-0.6498
47	S	5	-0.5996
48	K	5	-0.6034
49	A	5	0.0000
50	S	5	-0.4020
6	L	6	1.9451
7	V	6	1.0975
8	N	6	0.0015
9	V	6	1.0696
10	A	6	0.0000
11	F	6	0.1474
12	N	6	-1.0731
13	S	6	-0.5007
14	L	6	0.0000
15	Q	6	-0.6900
16	A	6	-0.9372
17	S	6	-0.8267
18	A	6	0.0000
19	T	6	-0.7758
20	E	6	-1.8599
21	Y	6	-1.0106
22	I	6	-0.2756
23	G	6	-0.2893
24	Y	6	-0.3495
25	A	6	0.0000
26	W	6	0.5191
27	A	6	0.6563
28	M	6	0.0000
29	V	6	0.0000
30	V	6	0.0000
31	V	6	0.6693
32	I	6	0.0000
33	V	6	0.0000
34	G	6	0.1666
35	A	6	0.0000
36	T	6	-0.2922
37	I	6	0.0000
38	G	6	0.0000
39	I	6	0.0000
40	K	6	-1.0853
41	L	6	0.0000
42	F	6	0.0000
43	K	6	-0.9911
44	K	6	-0.7859
45	F	6	0.0000
46	T	6	-0.5374
47	S	6	-0.5084
48	K	6	0.0000
49	A	6	0.0000
50	S	6	-0.2782
6	L	7	1.7935
7	V	7	1.0270
8	N	7	-0.0763
9	V	7	1.0158
10	A	7	0.0000
11	F	7	0.1513
12	N	7	-0.9435
13	S	7	-0.5032
14	L	7	0.0000
15	Q	7	-0.6313
16	A	7	-0.9319
17	S	7	-0.8792
18	A	7	0.0000
19	T	7	-0.8059
20	E	7	-1.7848
21	Y	7	0.0000
22	I	7	-0.3696
23	G	7	-0.3442
24	Y	7	-0.2435
25	A	7	0.0000
26	W	7	0.5490
27	A	7	0.9222
28	M	7	0.0000
29	V	7	0.0000
30	V	7	0.0000
31	V	7	0.8876
32	I	7	0.0000
33	V	7	0.0000
34	G	7	0.2184
35	A	7	0.0000
36	T	7	-0.2534
37	I	7	0.0000
38	G	7	0.0000
39	I	7	0.0000
40	K	7	-1.0973
41	L	7	0.0000
42	F	7	0.0000
43	K	7	-1.1884
44	K	7	-1.1183
45	F	7	0.0000
46	T	7	-0.6558
47	S	7	-0.5734
48	K	7	0.0000
49	A	7	0.0000
50	S	7	-0.3446
6	L	8	2.3322
7	V	8	1.8658
8	N	8	0.6845
9	V	8	1.6820
10	A	8	1.2641
11	F	8	0.8737
12	N	8	-0.4912
13	S	8	0.1846
14	L	8	0.6910
15	Q	8	0.0444
16	A	8	-0.4633
17	S	8	-0.3204
18	A	8	0.1172
19	T	8	-0.3294
20	E	8	-1.4124
21	Y	8	-0.0535
22	I	8	0.3362
23	G	8	-0.1157
24	Y	8	-0.1884
25	A	8	0.3012
26	W	8	0.7118
27	A	8	0.9506
28	M	8	0.5951
29	V	8	0.2773
30	V	8	0.0000
31	V	8	0.9459
32	I	8	0.0000
33	V	8	0.0000
34	G	8	0.1773
35	A	8	0.0000
36	T	8	-0.2901
37	I	8	0.0000
38	G	8	0.0000
39	I	8	0.0000
40	K	8	-1.1332
41	L	8	0.0000
42	F	8	0.0000
43	K	8	-0.9098
44	K	8	-0.7969
45	F	8	0.0000
46	T	8	-0.4566
47	S	8	-0.5458
48	K	8	0.0000
49	A	8	0.0000
50	S	8	-0.5291

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	0.2649	5.0155
4.5	0.2481	5.0155
5.0	0.2262	5.0155
5.5	0.2066	5.0155
6.0	0.1985	5.0155
6.5	0.2089	5.0155
7.0	0.2378	5.0155
7.5	0.2787	5.2691
8.0	0.3252	5.5293
8.5	0.3734	5.7897
9.0	0.4216	6.0447