Project name: 19c8326c40fbe16

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA; C: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA; B: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA; E: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA; D: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA; G: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA; F: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA; I: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA; H: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA; J: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
Selected Chain(s)	A,C,B,E,D,G,F,I,H,J
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (01:03:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/19c8326c40fbe16/tmp/folded.pdb                (01:03:19)
[INFO]       Main:     Simulation completed successfully.                                          (01:30:32)

• Minimal score value: -5.104
• Maximal score value: 3.225
• Average score: -0.919
• Total score value: -1286.6108

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	M	A	1.0263
2	D	A	0.2003
3	V	A	2.2464
4	F	A	2.5418
5	M	A	1.5285
6	K	A	-0.5474
7	G	A	-0.8847
8	L	A	0.3521
9	S	A	-0.9127
10	K	A	-2.0338
11	A	A	-2.1669
12	K	A	-2.9773
13	E	A	-2.1872
14	G	A	-0.2985
15	V	A	1.6175
16	V	A	1.9735
17	A	A	0.2721
18	A	A	-0.1845
19	A	A	-0.1356
20	E	A	-2.2610
21	K	A	-3.1691
22	T	A	-2.4563
23	K	A	-3.2642
24	Q	A	-2.6108
25	G	A	-1.5448
26	V	A	-1.1704
27	A	A	-1.0475
28	E	A	-1.9372
29	A	A	-1.4467
30	A	A	-1.2373
31	G	A	-1.5141
32	K	A	-2.4818
33	T	A	-2.7320
34	K	A	-3.3719
35	E	A	-2.1176
36	G	A	-0.3489
37	V	A	2.0877
38	L	A	2.9000
39	Y	A	3.2250
40	V	A	2.4746
41	G	A	0.1793
42	S	A	-0.6554
43	K	A	-2.7548
44	T	A	-2.5370
45	K	A	-3.1222
46	E	A	-2.8795
47	G	A	-1.4230
48	V	A	-0.4643
49	V	A	0.2593
50	H	A	-0.3702
51	G	A	0.2389
52	V	A	1.3872
53	A	A	1.3024
54	T	A	1.2433
55	V	A	1.3559
56	A	A	0.1651
57	E	A	-1.3315
58	K	A	-2.4724
59	T	A	-2.2591
60	K	A	-3.0998
61	E	A	-3.0875
62	Q	A	-2.0833
63	V	A	-0.4748
64	T	A	-0.6465
65	N	A	-0.8113
66	V	A	-0.3246
67	G	A	-0.5250
68	G	A	-0.3764
69	A	A	0.6996
70	V	A	1.3435
71	V	A	1.0156
72	T	A	0.3091
73	G	A	-0.0317
74	V	A	0.6965
75	T	A	0.3546
76	A	A	0.2433
77	V	A	0.3914
78	A	A	-0.2697
79	Q	A	-0.7757
80	K	A	-1.4340
81	T	A	-1.0407
82	V	A	-1.0591
83	E	A	-2.2492
84	G	A	-1.2482
85	A	A	-1.0998
86	G	A	-1.1268
87	S	A	-0.3906
88	I	A	0.7162
89	A	A	0.2775
90	A	A	0.4458
91	A	A	0.5557
92	T	A	0.0000
93	G	A	1.0544
94	F	A	1.3412
95	V	A	-0.0600
96	K	A	-2.0159
97	K	A	-2.8644
98	D	A	-2.2837
99	Q	A	-1.6790
100	L	A	-0.3711
101	G	A	-1.7619
102	K	A	-3.2535
103	N	A	-3.7271
104	E	A	-4.2886
105	E	A	-3.6141
106	G	A	-2.0965
107	A	A	-1.4257
108	P	A	-1.8724
109	Q	A	-2.1015
110	E	A	-1.9895
111	G	A	-0.4904
112	I	A	1.2391
113	L	A	1.2407
114	E	A	-1.0400
115	D	A	-1.3302
116	M	A	0.1445
117	P	A	-0.0062
118	V	A	0.3726
119	D	A	-2.0707
120	P	A	-2.3788
121	D	A	-3.2287
122	N	A	-3.0939
123	E	A	-3.0160
124	A	A	-1.5074
125	Y	A	-0.1905
126	E	A	-0.7449
127	M	A	0.2144
128	P	A	-0.8748
129	S	A	-1.6896
130	E	A	-2.6640
131	E	A	-3.0704
132	G	A	-1.7846
133	Y	A	-0.8145
134	Q	A	-1.9601
135	D	A	-2.3614
136	Y	A	-1.0011
137	E	A	-2.4983
138	P	A	-2.2541
139	E	A	-2.1841
140	A	A	-1.1611
1	M	B	0.8911
2	D	B	0.2424
3	V	B	2.1088
4	F	B	2.5810
5	M	B	1.5613
6	K	B	-0.4938
7	G	B	-0.5684
8	L	B	0.4102
9	S	B	-1.2146
10	K	B	-2.2516
11	A	B	-1.9621
12	K	B	-2.6261
13	E	B	-1.9932
14	G	B	-0.4423
15	V	B	1.6597
16	V	B	2.0380
17	A	B	0.5923
18	A	B	-0.4299
19	A	B	-1.5615
20	E	B	-3.3938
21	K	B	-3.6451
22	T	B	-2.7466
23	K	B	-2.9690
24	Q	B	-2.0706
25	G	B	-1.3790
26	V	B	0.5872
27	A	B	-0.3167
28	E	B	-1.6609
29	A	B	-1.5983
30	A	B	-1.3182
31	G	B	-1.5247
32	K	B	-2.0752
33	T	B	-2.6901
34	K	B	-2.9678
35	E	B	-1.6455
36	G	B	-0.2609
37	V	B	1.2910
38	L	B	2.4988
39	Y	B	2.5973
40	V	B	2.1654
41	G	B	0.0496
42	S	B	-0.8447
43	K	B	-3.1075
44	T	B	-2.6842
45	K	B	-2.9470
46	E	B	-2.4375
47	G	B	0.0000
48	V	B	0.0000
49	V	B	0.0000
50	H	B	-0.2076
51	G	B	0.0000
52	V	B	0.8496
53	A	B	1.0123
54	T	B	1.0219
55	V	B	0.6164
56	A	B	0.0094
57	E	B	-1.0384
58	K	B	-1.6717
59	T	B	-1.6610
60	K	B	-2.4225
61	E	B	-2.1357
62	Q	B	-1.5635
63	V	B	-0.5338
64	T	B	0.0000
65	N	B	-0.7347
66	V	B	0.0000
67	G	B	-0.7877
68	G	B	0.0000
69	A	B	0.0000
70	V	B	0.0000
71	V	B	0.0000
72	T	B	0.0664
73	G	B	-0.2288
74	V	B	0.0000
75	T	B	0.0000
76	A	B	0.0000
77	V	B	0.0000
78	A	B	0.0000
79	Q	B	0.0000
80	K	B	-1.0666
81	T	B	-1.2162
82	V	B	0.0000
83	E	B	-2.4792
84	G	B	-1.5473
85	A	B	-1.0365
86	G	B	-0.8305
87	S	B	0.0000
88	I	B	0.0000
89	A	B	0.0000
90	A	B	0.0000
91	A	B	0.0000
92	T	B	0.0000
93	G	B	0.0000
94	F	B	0.0000
95	V	B	0.0000
96	K	B	-2.1016
97	K	B	-2.8445
98	D	B	-2.5911
99	Q	B	-2.1475
100	L	B	-1.4224
101	G	B	-2.0222
102	K	B	-3.3912
103	N	B	-3.6289
104	E	B	-3.9699
105	E	B	-3.8385
106	G	B	-2.5141
107	A	B	-1.4069
108	P	B	-1.8674
109	Q	B	-1.7821
110	E	B	-2.0146
111	G	B	-0.8382
112	I	B	1.0980
113	L	B	0.7647
114	E	B	-1.5240
115	D	B	-1.3394
116	M	B	0.1830
117	P	B	0.1706
118	V	B	0.6232
119	D	B	-1.3805
120	P	B	-2.0849
121	D	B	-3.2235
122	N	B	-3.1641
123	E	B	-3.2165
124	A	B	-1.3165
125	Y	B	0.0065
126	E	B	-1.5644
127	M	B	-0.7427
128	P	B	-0.9516
129	S	B	-1.5657
130	E	B	-2.5557
131	E	B	-2.9254
132	G	B	-1.6722
133	Y	B	-0.6081
134	Q	B	-1.6675
135	D	B	-1.9519
136	Y	B	-0.8224
137	E	B	-2.2871
138	P	B	-1.8593
139	E	B	-2.1870
140	A	B	-1.1708
1	M	C	1.0125
2	D	C	-0.0059
3	V	C	1.9441
4	F	C	1.8759
5	M	C	1.0377
6	K	C	-0.4357
7	G	C	0.1958
8	L	C	1.0545
9	S	C	-1.0995
10	K	C	-1.9713
11	A	C	-1.8749
12	K	C	-2.8832
13	E	C	-2.2856
14	G	C	-0.3688
15	V	C	1.7375
16	V	C	2.3281
17	A	C	1.0626
18	A	C	-0.1331
19	A	C	-1.0634
20	E	C	-2.7830
21	K	C	-3.2119
22	T	C	-2.4874
23	K	C	-2.9477
24	Q	C	-2.2786
25	G	C	-1.2357
26	V	C	-0.7694
27	A	C	-1.0123
28	E	C	-1.1419
29	A	C	0.0000
30	A	C	-1.2426
31	G	C	-1.4390
32	K	C	-1.7765
33	T	C	-2.4812
34	K	C	-2.4361
35	E	C	-1.5842
36	G	C	-0.3768
37	V	C	0.5867
38	L	C	1.4790
39	Y	C	1.7868
40	V	C	1.9728
41	G	C	-0.0013
42	S	C	0.0000
43	K	C	-2.5992
44	T	C	-1.9946
45	K	C	-2.1764
46	E	C	-1.7302
47	G	C	0.0000
48	V	C	0.0000
49	V	C	0.0000
50	H	C	-0.4321
51	G	C	0.0000
52	V	C	0.7097
53	A	C	0.4675
54	T	C	0.4664
55	V	C	0.4941
56	A	C	-0.1443
57	E	C	-0.9401
58	K	C	-1.3104
59	T	C	-1.0998
60	K	C	-1.6016
61	E	C	-1.4125
62	Q	C	-1.0108
63	V	C	0.0432
64	T	C	0.0000
65	N	C	-0.7315
66	V	C	0.0000
67	G	C	-0.6960
68	G	C	0.0000
69	A	C	0.0000
70	V	C	0.0000
71	V	C	0.0000
72	T	C	-0.2751
73	G	C	-0.4741
74	V	C	0.0000
75	T	C	-0.1534
76	A	C	0.0000
77	V	C	0.0000
78	A	C	0.0000
79	Q	C	0.0000
80	K	C	-1.1567
81	T	C	-1.1309
82	V	C	0.0000
83	E	C	-2.3362
84	G	C	-1.4667
85	A	C	-0.8991
86	G	C	-0.9729
87	S	C	0.0000
88	I	C	0.0000
89	A	C	0.0000
90	A	C	0.0000
91	A	C	0.0000
92	T	C	0.0000
93	G	C	0.0000
94	F	C	0.0000
95	V	C	0.0000
96	K	C	-1.7376
97	K	C	-2.1466
98	D	C	0.0000
99	Q	C	-2.0379
100	L	C	-1.5504
101	G	C	-2.4041
102	K	C	-3.4877
103	N	C	-3.7589
104	E	C	-3.9445
105	E	C	-3.8529
106	G	C	-2.3419
107	A	C	-1.5017
108	P	C	-1.9586
109	Q	C	-2.1240
110	E	C	-2.3562
111	G	C	-0.9572
112	I	C	0.9381
113	L	C	0.6838
114	E	C	-1.6032
115	D	C	-1.1348
116	M	C	-0.5917
117	P	C	-0.1608
118	V	C	0.3059
119	D	C	-1.9678
120	P	C	-2.0492
121	D	C	-2.8579
122	N	C	-3.1407
123	E	C	-2.7428
124	A	C	-1.3825
125	Y	C	-0.2844
126	E	C	-1.6147
127	M	C	-0.3874
128	P	C	-0.7223
129	S	C	-1.5573
130	E	C	-2.6577
131	E	C	-2.8779
132	G	C	-1.5907
133	Y	C	-0.7197
134	Q	C	-1.7015
135	D	C	-1.8368
136	Y	C	-0.9767
137	E	C	-2.1115
138	P	C	-1.6856
139	E	C	-2.2227
140	A	C	-1.1545
1	M	D	1.8819
2	D	D	0.4626
3	V	D	2.4205
4	F	D	3.0412
5	M	D	1.6575
6	K	D	-0.6287
7	G	D	0.1613
8	L	D	1.1628
9	S	D	-0.7364
10	K	D	-2.2927
11	A	D	-2.0627
12	K	D	-2.8117
13	E	D	-2.4036
14	G	D	-0.5592
15	V	D	1.6802
16	V	D	1.6870
17	A	D	0.8129
18	A	D	-0.1066
19	A	D	-0.6804
20	E	D	-2.8869
21	K	D	-2.8483
22	T	D	-2.5559
23	K	D	-3.0050
24	Q	D	-2.2820
25	G	D	-0.2756
26	V	D	1.0234
27	A	D	-0.2009
28	E	D	-1.1160
29	A	D	0.0000
30	A	D	-0.9344
31	G	D	-1.3437
32	K	D	-1.5843
33	T	D	-2.3477
34	K	D	-2.8072
35	E	D	-1.9177
36	G	D	-0.7538
37	V	D	0.5362
38	L	D	1.4418
39	Y	D	1.7595
40	V	D	1.8134
41	G	D	0.0062
42	S	D	0.0000
43	K	D	-2.4623
44	T	D	-1.8172
45	K	D	-1.8628
46	E	D	-1.4189
47	G	D	0.0000
48	V	D	0.0000
49	V	D	0.0000
50	H	D	-0.3158
51	G	D	0.0000
52	V	D	0.5952
53	A	D	0.4552
54	T	D	0.4480
55	V	D	0.3171
56	A	D	-0.1451
57	E	D	-0.9251
58	K	D	-1.1551
59	T	D	-1.0793
60	K	D	-1.5288
61	E	D	-1.1497
62	Q	D	-0.8706
63	V	D	-0.0352
64	T	D	-0.3359
65	N	D	-0.6919
66	V	D	0.0000
67	G	D	-0.7095
68	G	D	0.0000
69	A	D	0.0000
70	V	D	0.0000
71	V	D	0.0000
72	T	D	-0.2698
73	G	D	-0.4699
74	V	D	0.0000
75	T	D	-0.1506
76	A	D	0.0000
77	V	D	0.0000
78	A	D	0.0000
79	Q	D	0.0000
80	K	D	-1.1434
81	T	D	-1.1172
82	V	D	0.0000
83	E	D	-2.2732
84	G	D	-1.4390
85	A	D	-0.9030
86	G	D	-0.9647
87	S	D	0.0000
88	I	D	0.0000
89	A	D	0.0000
90	A	D	0.0000
91	A	D	0.0000
92	T	D	0.0000
93	G	D	0.0000
94	F	D	0.0000
95	V	D	0.0000
96	K	D	-1.6311
97	K	D	-1.8673
98	D	D	-1.6453
99	Q	D	-1.7778
100	L	D	-0.4351
101	G	D	-1.3688
102	K	D	-3.2414
103	N	D	-3.3920
104	E	D	-4.2549
105	E	D	-3.8649
106	G	D	-2.9846
107	A	D	-1.7055
108	P	D	-1.6224
109	Q	D	-2.2860
110	E	D	-1.8527
111	G	D	-0.5656
112	I	D	1.0613
113	L	D	0.8844
114	E	D	-1.3062
115	D	D	-1.1928
116	M	D	0.1101
117	P	D	-0.2223
118	V	D	0.4241
119	D	D	-1.7958
120	P	D	-2.3096
121	D	D	-3.1874
122	N	D	-3.1380
123	E	D	-3.0222
124	A	D	-1.2392
125	Y	D	-0.0257
126	E	D	-1.1984
127	M	D	-0.6065
128	P	D	-1.2875
129	S	D	-1.8817
130	E	D	-2.6996
131	E	D	-2.9331
132	G	D	-1.5210
133	Y	D	-0.3782
134	Q	D	-1.9182
135	D	D	-2.3449
136	Y	D	-1.2610
137	E	D	-2.6439
138	P	D	-1.8298
139	E	D	-2.0995
140	A	D	-1.0198
1	M	E	1.0260
2	D	E	0.1906
3	V	E	2.2579
4	F	E	2.5108
5	M	E	1.3413
6	K	E	-0.5951
7	G	E	0.0676
8	L	E	0.7474
9	S	E	-1.2822
10	K	E	-2.5714
11	A	E	-1.8540
12	K	E	-3.0021
13	E	E	-3.3870
14	G	E	-0.5370
15	V	E	1.7568
16	V	E	2.7553
17	A	E	0.7888
18	A	E	-0.0573
19	A	E	-1.4712
20	E	E	-3.2804
21	K	E	-3.3856
22	T	E	-2.6748
23	K	E	-3.4431
24	Q	E	-2.2654
25	G	E	-0.5770
26	V	E	1.0469
27	A	E	0.3677
28	E	E	-0.0347
29	A	E	-0.3492
30	A	E	-0.5811
31	G	E	-1.3373
32	K	E	-1.8459
33	T	E	-2.5935
34	K	E	-3.1362
35	E	E	-2.3443
36	G	E	-0.9120
37	V	E	0.5187
38	L	E	1.4308
39	Y	E	1.6417
40	V	E	1.4688
41	G	E	-0.1837
42	S	E	-0.7698
43	K	E	-2.2807
44	T	E	-1.7653
45	K	E	-1.8536
46	E	E	-1.5082
47	G	E	0.0000
48	V	E	-0.5793
49	V	E	0.0000
50	H	E	-0.2960
51	G	E	0.0000
52	V	E	0.5946
53	A	E	0.4448
54	T	E	0.4336
55	V	E	0.3059
56	A	E	-0.1489
57	E	E	-0.8953
58	K	E	-1.1003
59	T	E	-1.1052
60	K	E	-1.5686
61	E	E	-1.2471
62	Q	E	-0.9345
63	V	E	-0.0852
64	T	E	-0.3615
65	N	E	-0.7201
66	V	E	0.0000
67	G	E	-0.8001
68	G	E	0.0000
69	A	E	0.0000
70	V	E	0.0000
71	V	E	0.0000
72	T	E	-0.2698
73	G	E	-0.4683
74	V	E	0.0000
75	T	E	0.0000
76	A	E	0.0000
77	V	E	0.0000
78	A	E	0.0000
79	Q	E	0.0000
80	K	E	-1.0438
81	T	E	-1.0883
82	V	E	0.0000
83	E	E	-2.2879
84	G	E	-1.4673
85	A	E	-0.9182
86	G	E	-0.9957
87	S	E	0.0000
88	I	E	0.0000
89	A	E	0.0000
90	A	E	0.0000
91	A	E	0.0000
92	T	E	0.0000
93	G	E	0.0000
94	F	E	0.0000
95	V	E	0.0000
96	K	E	-1.5395
97	K	E	-2.2173
98	D	E	0.0000
99	Q	E	-1.8388
100	L	E	-1.4424
101	G	E	-1.3582
102	K	E	-3.3697
103	N	E	-3.8992
104	E	E	-4.1373
105	E	E	-3.9716
106	G	E	-2.5560
107	A	E	-2.0842
108	P	E	-1.8862
109	Q	E	-2.3420
110	E	E	-2.1464
111	G	E	-0.5580
112	I	E	0.9306
113	L	E	0.9054
114	E	E	-1.1294
115	D	E	-1.3856
116	M	E	-0.2659
117	P	E	-0.5829
118	V	E	0.1841
119	D	E	-1.9070
120	P	E	-2.2666
121	D	E	-3.5051
122	N	E	-3.0829
123	E	E	-2.9072
124	A	E	-1.1125
125	Y	E	-0.0050
126	E	E	-0.9772
127	M	E	0.0967
128	P	E	-0.6226
129	S	E	-1.7234
130	E	E	-3.0339
131	E	E	-3.2316
132	G	E	-1.9435
133	Y	E	-0.4336
134	Q	E	-2.1885
135	D	E	-2.3487
136	Y	E	-0.8559
137	E	E	-2.0534
138	P	E	-1.5965
139	E	E	-2.1514
140	A	E	-1.2369
1	M	F	1.1570
2	D	F	0.2637
3	V	F	2.2616
4	F	F	2.4289
5	M	F	1.3187
6	K	F	-0.5041
7	G	F	-0.1371
8	L	F	0.2303
9	S	F	-1.1844
10	K	F	-2.3452
11	A	F	-1.9276
12	K	F	-2.8954
13	E	F	-2.3715
14	G	F	-0.7125
15	V	F	1.7165
16	V	F	2.0065
17	A	F	1.0033
18	A	F	0.0382
19	A	F	-0.4929
20	E	F	-2.5146
21	K	F	-3.1151
22	T	F	-2.4986
23	K	F	-2.8256
24	Q	F	-2.0627
25	G	F	-0.8179
26	V	F	0.7859
27	A	F	0.2239
28	E	F	0.0153
29	A	F	0.0000
30	A	F	-0.6235
31	G	F	-1.2499
32	K	F	-1.7066
33	T	F	-2.6170
34	K	F	-2.9261
35	E	F	-2.2874
36	G	F	-0.8947
37	V	F	0.5284
38	L	F	1.3842
39	Y	F	1.5825
40	V	F	1.2987
41	G	F	-0.2073
42	S	F	0.0000
43	K	F	-2.2713
44	T	F	-1.6760
45	K	F	-1.7541
46	E	F	-1.3776
47	G	F	0.0000
48	V	F	0.0000
49	V	F	0.0000
50	H	F	-0.3089
51	G	F	0.0000
52	V	F	0.5926
53	A	F	0.4442
54	T	F	0.4377
55	V	F	0.3173
56	A	F	-0.1197
57	E	F	-0.8638
58	K	F	-1.1156
59	T	F	-1.1127
60	K	F	-1.6301
61	E	F	-1.2626
62	Q	F	-0.9542
63	V	F	-0.0990
64	T	F	-0.3810
65	N	F	-0.7205
66	V	F	0.0000
67	G	F	-0.7762
68	G	F	0.0000
69	A	F	0.0000
70	V	F	0.0000
71	V	F	0.0000
72	T	F	-0.2670
73	G	F	-0.4653
74	V	F	0.0000
75	T	F	-0.1478
76	A	F	0.0000
77	V	F	0.0000
78	A	F	0.0000
79	Q	F	0.0000
80	K	F	-1.1938
81	T	F	-1.1426
82	V	F	0.0000
83	E	F	-2.3759
84	G	F	-1.4790
85	A	F	-0.9313
86	G	F	-0.9997
87	S	F	0.0000
88	I	F	0.0000
89	A	F	0.0000
90	A	F	0.0000
91	A	F	0.0000
92	T	F	0.0000
93	G	F	0.0000
94	F	F	0.0000
95	V	F	0.0000
96	K	F	-1.8389
97	K	F	-1.9986
98	D	F	0.0000
99	Q	F	-1.2441
100	L	F	0.1810
101	G	F	-1.4343
102	K	F	-3.1921
103	N	F	-3.5682
104	E	F	-4.2729
105	E	F	-3.8565
106	G	F	-2.8402
107	A	F	-2.3941
108	P	F	-2.5889
109	Q	F	-2.7386
110	E	F	-2.0644
111	G	F	-0.7938
112	I	F	1.1880
113	L	F	0.9680
114	E	F	-0.9728
115	D	F	-1.3900
116	M	F	0.1180
117	P	F	-0.1879
118	V	F	-0.0191
119	D	F	-2.1443
120	P	F	-2.0403
121	D	F	-3.0087
122	N	F	-2.5064
123	E	F	-1.9157
124	A	F	-0.9895
125	Y	F	0.3630
126	E	F	-0.8003
127	M	F	0.0661
128	P	F	-0.9739
129	S	F	-1.6238
130	E	F	-2.6883
131	E	F	-3.0498
132	G	F	-1.9024
133	Y	F	-0.7151
134	Q	F	-1.9356
135	D	F	-2.2145
136	Y	F	-0.7642
137	E	F	-2.2423
138	P	F	-1.8554
139	E	F	-2.2843
140	A	F	-1.1610
1	M	G	1.3104
2	D	G	0.2392
3	V	G	2.2204
4	F	G	2.1782
5	M	G	0.8829
6	K	G	-0.9580
7	G	G	-0.4777
8	L	G	0.4028
9	S	G	-1.4366
10	K	G	-2.1424
11	A	G	-1.8880
12	K	G	-3.0231
13	E	G	-2.4094
14	G	G	-0.4536
15	V	G	1.4155
16	V	G	1.8096
17	A	G	0.9475
18	A	G	0.0006
19	A	G	-0.4122
20	E	G	-2.7379
21	K	G	-2.7547
22	T	G	-2.5679
23	K	G	-2.7607
24	Q	G	-2.5787
25	G	G	-1.3007
26	V	G	0.3938
27	A	G	-0.4512
28	E	G	-0.9270
29	A	G	-1.0125
30	A	G	-0.7123
31	G	G	-1.0882
32	K	G	-1.6190
33	T	G	-2.4449
34	K	G	-2.6376
35	E	G	-1.9862
36	G	G	-0.7360
37	V	G	0.6541
38	L	G	1.4638
39	Y	G	1.5242
40	V	G	1.1904
41	G	G	-0.1938
42	S	G	-0.6384
43	K	G	-1.9853
44	T	G	-1.5957
45	K	G	-1.8184
46	E	G	-1.6067
47	G	G	0.0000
48	V	G	0.0000
49	V	G	0.0000
50	H	G	-0.3336
51	G	G	0.0000
52	V	G	0.5965
53	A	G	0.4473
54	T	G	0.4346
55	V	G	0.2972
56	A	G	-0.1502
57	E	G	-0.9287
58	K	G	-1.1301
59	T	G	-1.1644
60	K	G	-1.6558
61	E	G	-1.3348
62	Q	G	-0.9766
63	V	G	-0.0792
64	T	G	-0.3573
65	N	G	-0.6974
66	V	G	0.0000
67	G	G	-0.7318
68	G	G	0.0000
69	A	G	0.0000
70	V	G	0.0000
71	V	G	0.0000
72	T	G	-0.2679
73	G	G	-0.4559
74	V	G	0.0000
75	T	G	0.0000
76	A	G	0.0000
77	V	G	0.0000
78	A	G	0.0000
79	Q	G	0.0000
80	K	G	-1.3240
81	T	G	-1.2744
82	V	G	0.0000
83	E	G	-2.6552
84	G	G	-1.6539
85	A	G	-1.0552
86	G	G	-1.0816
87	S	G	0.0000
88	I	G	0.0000
89	A	G	0.0000
90	A	G	0.0000
91	A	G	0.0000
92	T	G	0.0000
93	G	G	0.0000
94	F	G	0.0000
95	V	G	0.0000
96	K	G	-1.8989
97	K	G	-2.1087
98	D	G	-1.7192
99	Q	G	-1.8792
100	L	G	-1.3555
101	G	G	-2.3569
102	K	G	-3.4556
103	N	G	-4.5141
104	E	G	-4.8829
105	E	G	-5.1040
106	G	G	-2.6330
107	A	G	-1.9312
108	P	G	-1.6662
109	Q	G	-2.2441
110	E	G	-3.0636
111	G	G	-1.2378
112	I	G	1.3126
113	L	G	0.9069
114	E	G	-1.1719
115	D	G	-1.1457
116	M	G	0.2728
117	P	G	-0.4999
118	V	G	0.1604
119	D	G	-1.4719
120	P	G	-2.1053
121	D	G	-3.0234
122	N	G	-3.1881
123	E	G	-2.8370
124	A	G	-1.5856
125	Y	G	-1.1746
126	E	G	-1.9218
127	M	G	-0.3402
128	P	G	-0.8215
129	S	G	-1.6137
130	E	G	-2.7603
131	E	G	-2.8414
132	G	G	-1.6926
133	Y	G	-0.7755
134	Q	G	-1.8964
135	D	G	-1.8330
136	Y	G	-0.7378
137	E	G	-2.1078
138	P	G	-1.8471
139	E	G	-2.2081
140	A	G	-1.0902
1	M	H	1.0386
2	D	H	0.2806
3	V	H	2.3356
4	F	H	2.4829
5	M	H	1.1534
6	K	H	-0.8390
7	G	H	-0.3591
8	L	H	0.2281
9	S	H	-0.6751
10	K	H	-2.0332
11	A	H	-1.5722
12	K	H	-2.4157
13	E	H	-2.3948
14	G	H	-0.3512
15	V	H	1.3793
16	V	H	2.1038
17	A	H	1.1985
18	A	H	0.2870
19	A	H	-1.0826
20	E	H	-2.6231
21	K	H	-2.9983
22	T	H	-2.1741
23	K	H	-2.4825
24	Q	H	-1.5480
25	G	H	-0.9108
26	V	H	0.4154
27	A	H	-0.5711
28	E	H	-1.1881
29	A	H	0.0000
30	A	H	-0.7871
31	G	H	-1.3621
32	K	H	-1.8352
33	T	H	-2.4513
34	K	H	-2.8083
35	E	H	-1.7958
36	G	H	-0.6068
37	V	H	0.5751
38	L	H	1.3889
39	Y	H	1.4871
40	V	H	0.9319
41	G	H	-0.8985
42	S	H	-0.8377
43	K	H	-2.2744
44	T	H	-1.8407
45	K	H	-2.2495
46	E	H	-1.9529
47	G	H	0.0000
48	V	H	0.0000
49	V	H	0.0000
50	H	H	-0.4043
51	G	H	0.0000
52	V	H	0.7478
53	A	H	0.4575
54	T	H	0.4229
55	V	H	0.3137
56	A	H	-0.2029
57	E	H	-1.2621
58	K	H	-1.3110
59	T	H	-1.4386
60	K	H	-2.0927
61	E	H	-1.4637
62	Q	H	-1.1028
63	V	H	0.0090
64	T	H	-0.4050
65	N	H	-0.7924
66	V	H	0.0000
67	G	H	-0.7876
68	G	H	0.0000
69	A	H	0.0000
70	V	H	0.0000
71	V	H	0.0000
72	T	H	-0.2566
73	G	H	-0.4646
74	V	H	0.0000
75	T	H	0.0000
76	A	H	0.0000
77	V	H	0.0000
78	A	H	0.0000
79	Q	H	0.0000
80	K	H	-1.3690
81	T	H	-1.5413
82	V	H	0.0000
83	E	H	-3.3410
84	G	H	-1.9957
85	A	H	-1.2125
86	G	H	-1.1747
87	S	H	0.0000
88	I	H	0.0000
89	A	H	0.0000
90	A	H	0.0000
91	A	H	0.0000
92	T	H	0.0000
93	G	H	0.0000
94	F	H	0.0000
95	V	H	0.0000
96	K	H	-1.9170
97	K	H	-2.2553
98	D	H	-1.8757
99	Q	H	-1.7002
100	L	H	-1.0759
101	G	H	-2.5236
102	K	H	-4.2572
103	N	H	-3.2553
104	E	H	-4.9658
105	E	H	-4.9941
106	G	H	-3.1187
107	A	H	-2.0090
108	P	H	-2.1398
109	Q	H	-2.8192
110	E	H	-1.8391
111	G	H	-0.6069
112	I	H	1.3313
113	L	H	1.0143
114	E	H	-1.3212
115	D	H	-1.7314
116	M	H	0.0119
117	P	H	-0.1536
118	V	H	0.5526
119	D	H	-1.5670
120	P	H	-2.1433
121	D	H	-3.0552
122	N	H	-3.2189
123	E	H	-2.7379
124	A	H	-1.2489
125	Y	H	-0.3297
126	E	H	-1.3819
127	M	H	-0.2883
128	P	H	-1.1524
129	S	H	-1.7704
130	E	H	-2.7271
131	E	H	-3.0691
132	G	H	-1.7561
133	Y	H	-0.7407
134	Q	H	-2.1541
135	D	H	-2.4012
136	Y	H	-0.9078
137	E	H	-2.3689
138	P	H	-2.2267
139	E	H	-2.4265
140	A	H	-1.3919
1	M	I	1.0506
2	D	I	0.2001
3	V	I	2.4208
4	F	I	2.5856
5	M	I	1.1901
6	K	I	-1.0122
7	G	I	-0.4445
8	L	I	0.2869
9	S	I	-0.8067
10	K	I	-2.4194
11	A	I	-2.0005
12	K	I	-2.9638
13	E	I	-2.6820
14	G	I	-0.7023
15	V	I	1.7793
16	V	I	2.5881
17	A	I	1.0661
18	A	I	0.1091
19	A	I	-0.9969
20	E	I	-2.9259
21	K	I	-3.2823
22	T	I	-2.5049
23	K	I	-3.1303
24	Q	I	-2.0590
25	G	I	-0.8434
26	V	I	0.5832
27	A	I	-0.4721
28	E	I	-1.5302
29	A	I	-1.4733
30	A	I	-1.4507
31	G	I	-2.0184
32	K	I	-2.7649
33	T	I	-3.1096
34	K	I	-3.6095
35	E	I	-2.5887
36	G	I	-0.8301
37	V	I	1.0607
38	L	I	2.0706
39	Y	I	2.2829
40	V	I	0.9940
41	G	I	-0.8005
42	S	I	0.0000
43	K	I	-3.0828
44	T	I	-2.7221
45	K	I	-2.8167
46	E	I	-2.3029
47	G	I	0.0000
48	V	I	0.0000
49	V	I	0.0000
50	H	I	-0.2573
51	G	I	0.0000
52	V	I	0.9581
53	A	I	0.9248
54	T	I	0.7559
55	V	I	0.0650
56	A	I	-0.5412
57	E	I	-1.7433
58	K	I	-2.0467
59	T	I	-2.2016
60	K	I	-2.5342
61	E	I	-1.8891
62	Q	I	-1.3396
63	V	I	-0.1081
64	T	I	-0.3501
65	N	I	-0.6913
66	V	I	0.0000
67	G	I	-0.8463
68	G	I	0.0000
69	A	I	0.0000
70	V	I	0.0000
71	V	I	0.0000
72	T	I	-0.0953
73	G	I	-0.3081
74	V	I	0.0000
75	T	I	0.0000
76	A	I	0.0000
77	V	I	0.0000
78	A	I	0.0000
79	Q	I	0.0000
80	K	I	-1.6012
81	T	I	-1.6377
82	V	I	0.0000
83	E	I	-3.1689
84	G	I	-2.0573
85	A	I	-1.2888
86	G	I	-1.1107
87	S	I	0.0000
88	I	I	0.0000
89	A	I	0.0000
90	A	I	0.0000
91	A	I	0.0000
92	T	I	0.0000
93	G	I	0.0000
94	F	I	0.0000
95	V	I	0.0000
96	K	I	-2.2338
97	K	I	-2.7141
98	D	I	-1.9510
99	Q	I	-1.4359
100	L	I	-0.8457
101	G	I	0.0000
102	K	I	-3.6762
103	N	I	-4.2356
104	E	I	-4.1202
105	E	I	-3.5864
106	G	I	-2.1283
107	A	I	-1.2637
108	P	I	-1.6214
109	Q	I	-2.3522
110	E	I	-2.2394
111	G	I	-0.5703
112	I	I	1.4008
113	L	I	1.1652
114	E	I	-1.1864
115	D	I	-1.4077
116	M	I	-0.1818
117	P	I	-0.1220
118	V	I	0.5760
119	D	I	-1.4573
120	P	I	-2.0671
121	D	I	-3.0397
122	N	I	-2.8052
123	E	I	-2.7495
124	A	I	-1.0811
125	Y	I	-0.7525
126	E	I	-2.4908
127	M	I	-1.7590
128	P	I	-1.7818
129	S	I	-1.6794
130	E	I	-2.9865
131	E	I	-2.8469
132	G	I	-1.7380
133	Y	I	-0.5149
134	Q	I	-1.9989
135	D	I	-1.9387
136	Y	I	-0.8360
137	E	I	-2.3167
138	P	I	-1.8595
139	E	I	-2.2076
140	A	I	-1.1785
1	M	J	1.0107
2	D	J	0.1357
3	V	J	2.1812
4	F	J	2.3599
5	M	J	1.4250
6	K	J	-0.4451
7	G	J	-0.2750
8	L	J	0.2190
9	S	J	-0.9532
10	K	J	-1.6326
11	A	J	-1.2648
12	K	J	-2.6421
13	E	J	-2.4660
14	G	J	-0.4497
15	V	J	1.5922
16	V	J	2.1852
17	A	J	1.0061
18	A	J	-0.0811
19	A	J	-0.7412
20	E	J	-2.9482
21	K	J	-3.0645
22	T	J	-2.3298
23	K	J	-2.6554
24	Q	J	-2.1882
25	G	J	-0.7947
26	V	J	0.3057
27	A	J	-0.6026
28	E	J	-1.6296
29	A	J	-1.5635
30	A	J	-1.4164
31	G	J	-2.0479
32	K	J	-3.2479
33	T	J	-3.5882
34	K	J	-3.7572
35	E	J	-2.7646
36	G	J	-0.6647
37	V	J	1.7655
38	L	J	3.0338
39	Y	J	2.9142
40	V	J	2.1287
41	G	J	-0.3949
42	S	J	-0.9414
43	K	J	-2.7764
44	T	J	-2.5955
45	K	J	-3.1632
46	E	J	-2.5633
47	G	J	-1.4496
48	V	J	-0.4980
49	V	J	0.0000
50	H	J	-0.4209
51	G	J	0.0000
52	V	J	1.7537
53	A	J	1.1500
54	T	J	0.6450
55	V	J	0.2126
56	A	J	-0.7211
57	E	J	-2.4415
58	K	J	-2.6751
59	T	J	-2.2026
60	K	J	-3.1472
61	E	J	-2.2667
62	Q	J	-1.2596
63	V	J	0.5162
64	T	J	-0.1613
65	N	J	-0.9333
66	V	J	-0.5632
67	G	J	-0.7516
68	G	J	-0.6597
69	A	J	-0.0341
70	V	J	0.4067
71	V	J	0.4763
72	T	J	0.0188
73	G	J	-0.2959
74	V	J	0.5002
75	T	J	0.3285
76	A	J	0.3408
77	V	J	0.6259
78	A	J	-0.3796
79	Q	J	-1.1515
80	K	J	-2.0925
81	T	J	-1.3028
82	V	J	-1.0434
83	E	J	-2.3655
84	G	J	-1.5358
85	A	J	-0.8747
86	G	J	-0.8032
87	S	J	-0.8401
88	I	J	0.0904
89	A	J	-0.0293
90	A	J	0.2845
91	A	J	0.2177
92	T	J	0.2235
93	G	J	0.3835
94	F	J	0.2599
95	V	J	-0.8512
96	K	J	-2.6882
97	K	J	-2.9670
98	D	J	-2.4346
99	Q	J	-2.5266
100	L	J	-1.3670
101	G	J	-2.6053
102	K	J	-3.5866
103	N	J	-3.5700
104	E	J	-4.0236
105	E	J	-4.0476
106	G	J	-2.7791
107	A	J	-2.2678
108	P	J	-1.6450
109	Q	J	-2.3908
110	E	J	-2.5771
111	G	J	-0.4088
112	I	J	1.3344
113	L	J	1.0834
114	E	J	-1.6646
115	D	J	-2.0754
116	M	J	-0.8450
117	P	J	-0.8024
118	V	J	0.3453
119	D	J	-2.0969
120	P	J	-1.9023
121	D	J	-3.0904
122	N	J	-3.1262
123	E	J	-2.7168
124	A	J	-1.2208
125	Y	J	-0.0183
126	E	J	-1.1003
127	M	J	0.1655
128	P	J	-0.5499
129	S	J	-1.6030
130	E	J	-2.7111
131	E	J	-2.7144
132	G	J	-1.5088
133	Y	J	-0.3119
134	Q	J	-1.2362
135	D	J	-1.8292
136	Y	J	-0.7052
137	E	J	-2.1700
138	P	J	-1.8723
139	E	J	-2.2304
140	A	J	-1.1314

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	-0.2633	5.5087
4.5	-0.3816	5.3991
5.0	-0.535	5.2884
5.5	-0.6923	5.1903
6.0	-0.8191	5.1192
6.5	-0.8886	5.0797
7.0	-0.895	5.062
7.5	-0.8555	5.0574
8.0	-0.7916	5.067
8.5	-0.7146	5.1009
9.0	-0.6275	5.1672