Project name: d5536e6b4afb4f6

Chain sequence(s)	A: AGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN; C: AGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN; B: AGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN; E: AGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN; D: AGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN; G: AGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN; F: AGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN; I: AGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN; H: AGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN; J: AGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN
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]                                                (00:00:04)
[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                                          (00:36:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d5536e6b4afb4f6/tmp/folded.pdb                (00:36:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:47:08)

• Minimal score value: -3.9321
• Maximal score value: 2.4968
• Average score: -0.5874
• Total score value: -434.6583

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
30	A	A	-0.6520
31	G	A	-1.5107
32	K	A	-2.6436
33	T	A	-2.1485
34	K	A	-2.4216
35	E	A	-2.3624
36	G	A	-1.0650
37	V	A	-0.3757
38	L	A	0.7829
39	Y	A	1.1218
40	V	A	1.0775
41	G	A	-0.3527
42	S	A	-1.2490
43	K	A	-3.1238
44	T	A	-2.3014
45	K	A	-2.5604
46	E	A	0.0000
47	G	A	-0.0589
48	V	A	1.3972
49	V	A	0.8983
50	H	A	0.9080
51	G	A	0.0000
52	V	A	2.1830
53	A	A	1.4516
54	T	A	1.4739
55	V	A	1.4704
56	A	A	-0.4183
57	E	A	-1.8500
58	K	A	-3.0319
59	T	A	-2.9210
60	K	A	-3.1190
61	E	A	-2.1878
62	Q	A	-0.7002
63	V	A	0.9591
64	T	A	0.1260
65	N	A	-0.8645
66	V	A	-0.7979
67	G	A	-1.2944
68	G	A	-0.5182
69	A	A	0.0000
70	V	A	2.1795
71	V	A	1.4889
72	T	A	0.9244
73	G	A	0.6474
74	V	A	1.0616
75	T	A	0.8308
76	A	A	1.1062
77	V	A	1.7538
78	A	A	0.0000
79	Q	A	-0.0627
80	K	A	-0.7161
81	T	A	-0.7666
82	V	A	-0.9779
83	E	A	-2.5861
84	G	A	-1.7797
85	A	A	-1.0638
86	G	A	-0.6215
87	S	A	0.8452
88	I	A	1.9737
89	A	A	0.0000
90	A	A	0.8301
91	A	A	-0.0974
92	T	A	0.0902
93	G	A	0.8654
94	F	A	2.0206
95	V	A	1.7367
96	K	A	-1.3398
97	K	A	-1.9470
98	D	A	-2.8812
99	Q	A	-1.6429
100	L	A	-0.2454
101	G	A	-1.5164
102	K	A	-2.9263
103	N	A	-2.8447
30	A	B	-0.6914
31	G	B	-1.5794
32	K	B	-2.8014
33	T	B	-2.2803
34	K	B	-2.5756
35	E	B	-2.5467
36	G	B	-1.2176
37	V	B	-0.4765
38	L	B	0.7207
39	Y	B	1.1165
40	V	B	1.0709
41	G	B	-0.3145
42	S	B	-1.1933
43	K	B	-3.0662
44	T	B	-2.3579
45	K	B	-2.6935
46	E	B	0.0000
47	G	B	-0.1761
48	V	B	1.3743
49	V	B	0.8728
50	H	B	0.8925
51	G	B	0.0000
52	V	B	2.1849
53	A	B	1.4526
54	T	B	1.4327
55	V	B	1.4231
56	A	B	-0.5551
57	E	B	-2.1515
58	K	B	-3.2317
59	T	B	-3.0786
60	K	B	-3.2064
61	E	B	-2.1589
62	Q	B	-0.7833
63	V	B	0.9505
64	T	B	0.1128
65	N	B	-0.8621
66	V	B	-0.7992
67	G	B	-1.2721
68	G	B	-0.4863
69	A	B	0.0000
70	V	B	2.1721
71	V	B	1.4715
72	T	B	0.9135
73	G	B	0.6468
74	V	B	1.0536
75	T	B	0.8027
76	A	B	0.9766
77	V	B	1.4697
78	A	B	0.0000
79	Q	B	-0.2073
80	K	B	-0.8672
81	T	B	-0.7875
82	V	B	-0.8988
83	E	B	-2.4559
84	G	B	-1.6757
85	A	B	-1.0160
86	G	B	-0.5654
87	S	B	0.8417
88	I	B	1.9341
89	A	B	0.0000
90	A	B	0.8024
91	A	B	-0.0787
92	T	B	0.1614
93	G	B	1.0070
94	F	B	2.1850
95	V	B	1.7605
96	K	B	-1.3159
97	K	B	-2.0209
98	D	B	-2.8458
99	Q	B	-1.4168
100	L	B	-0.1343
101	G	B	-1.4281
102	K	B	-2.8543
103	N	B	-2.8059
30	A	C	-0.6461
31	G	C	-1.5143
32	K	C	-2.2320
33	T	C	-1.8942
34	K	C	-1.6557
35	E	C	-1.4189
36	G	C	0.0000
37	V	C	0.0000
38	L	C	0.0000
39	Y	C	0.6281
40	V	C	0.0000
41	G	C	-0.6383
42	S	C	0.0000
43	K	C	-3.8046
44	T	C	0.0000
45	K	C	-2.7628
46	E	C	0.0000
47	G	C	-0.3635
48	V	C	0.9942
49	V	C	0.0000
50	H	C	0.0000
51	G	C	0.0000
52	V	C	1.5304
53	A	C	1.3946
54	T	C	0.0000
55	V	C	0.7538
56	A	C	0.0000
57	E	C	-1.8501
58	K	C	-3.0440
59	T	C	0.0000
60	K	C	-3.2022
61	E	C	-2.3237
62	Q	C	0.0000
63	V	C	0.5255
64	T	C	0.2291
65	N	C	-0.3362
66	V	C	0.0000
67	G	C	0.0000
68	G	C	0.0000
69	A	C	0.0000
70	V	C	1.7014
71	V	C	0.0000
72	T	C	0.0000
73	G	C	0.2812
74	V	C	0.0000
75	T	C	0.3475
76	A	C	0.0000
77	V	C	0.0000
78	A	C	0.0000
79	Q	C	0.0000
80	K	C	0.0000
81	T	C	-0.7468
82	V	C	-1.4061
83	E	C	-3.0461
84	G	C	-2.0183
85	A	C	-1.2369
86	G	C	-0.6069
87	S	C	0.0000
88	I	C	0.9907
89	A	C	0.0000
90	A	C	0.2920
91	A	C	0.0000
92	T	C	-0.0008
93	G	C	0.5714
94	F	C	0.0000
95	V	C	0.8024
96	K	C	-1.3915
97	K	C	-1.8556
98	D	C	-2.0834
99	Q	C	-1.3651
100	L	C	-1.0663
101	G	C	-2.0550
102	K	C	-3.5698
103	N	C	-3.5207
30	A	D	-0.7357
31	G	D	-1.7256
32	K	D	-2.7441
33	T	D	-2.2080
34	K	D	-1.9182
35	E	D	-1.5823
36	G	D	0.0000
37	V	D	0.0000
38	L	D	0.0000
39	Y	D	0.6205
40	V	D	0.0000
41	G	D	-0.5195
42	S	D	0.0000
43	K	D	-3.5362
44	T	D	0.0000
45	K	D	-3.1052
46	E	D	0.0000
47	G	D	-0.5074
48	V	D	0.9230
49	V	D	0.0000
50	H	D	0.0000
51	G	D	0.0000
52	V	D	1.5281
53	A	D	1.3939
54	T	D	0.0000
55	V	D	0.6689
56	A	D	0.0000
57	E	D	-1.8774
58	K	D	-3.1828
59	T	D	0.0000
60	K	D	-3.3463
61	E	D	-2.2294
62	Q	D	0.0000
63	V	D	0.5385
64	T	D	0.2379
65	N	D	-0.3254
66	V	D	0.0000
67	G	D	0.0000
68	G	D	0.0000
69	A	D	0.0000
70	V	D	1.6868
71	V	D	0.0000
72	T	D	0.5614
73	G	D	0.2881
74	V	D	0.0000
75	T	D	0.0000
76	A	D	0.0000
77	V	D	0.6636
78	A	D	0.0000
79	Q	D	0.0000
80	K	D	-0.5975
81	T	D	-0.8248
82	V	D	-1.3577
83	E	D	-2.7191
84	G	D	-1.8504
85	A	D	-1.1759
86	G	D	-0.5625
87	S	D	0.0000
88	I	D	1.0104
89	A	D	0.0000
90	A	D	0.3175
91	A	D	0.0000
92	T	D	0.0365
93	G	D	0.6022
94	F	D	0.0000
95	V	D	0.6676
96	K	D	-1.5506
97	K	D	-2.0135
98	D	D	-2.2127
99	Q	D	-1.5392
100	L	D	-1.0395
101	G	D	-1.9218
102	K	D	-3.3305
103	N	D	-3.3732
30	A	E	-0.4932
31	G	E	-1.3810
32	K	E	-1.9589
33	T	E	-1.1702
34	K	E	0.0000
35	E	E	-0.8100
36	G	E	0.0000
37	V	E	0.0000
38	L	E	0.0000
39	Y	E	0.5585
40	V	E	0.0000
41	G	E	-0.7187
42	S	E	0.0000
43	K	E	-3.6870
44	T	E	0.0000
45	K	E	-2.7308
46	E	E	0.0000
47	G	E	-0.5255
48	V	E	0.6389
49	V	E	0.0000
50	H	E	0.0000
51	G	E	0.0000
52	V	E	1.3752
53	A	E	1.0922
54	T	E	0.0000
55	V	E	0.8841
56	A	E	0.0000
57	E	E	-1.9416
58	K	E	-3.0266
59	T	E	0.0000
60	K	E	-2.9693
61	E	E	-2.1548
62	Q	E	0.0000
63	V	E	0.7611
64	T	E	0.4009
65	N	E	-0.4067
66	V	E	0.0000
67	G	E	0.0000
68	G	E	0.0000
69	A	E	0.0000
70	V	E	1.5762
71	V	E	0.0000
72	T	E	0.4182
73	G	E	-0.1201
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	0.0000
81	T	E	-0.6788
82	V	E	-1.1430
83	E	E	-2.8820
84	G	E	-1.9761
85	A	E	-1.0786
86	G	E	-0.6746
87	S	E	0.0000
88	I	E	0.6311
89	A	E	0.0000
90	A	E	0.1737
91	A	E	0.0000
92	T	E	0.0000
93	G	E	0.0826
94	F	E	0.0000
95	V	E	0.7237
96	K	E	-1.5161
97	K	E	0.0000
98	D	E	-1.8036
99	Q	E	-1.0660
100	L	E	-0.8657
101	G	E	-2.2006
102	K	E	-3.7752
103	N	E	-3.7049
30	A	F	-0.6061
31	G	F	-1.6424
32	K	F	-2.4822
33	T	F	-1.5643
34	K	F	-1.3255
35	E	F	-1.0553
36	G	F	0.0000
37	V	F	0.0000
38	L	F	0.0000
39	Y	F	0.5877
40	V	F	0.0000
41	G	F	-0.6544
42	S	F	0.0000
43	K	F	-3.3682
44	T	F	0.0000
45	K	F	-2.8059
46	E	F	0.0000
47	G	F	-0.6395
48	V	F	0.6545
49	V	F	0.0000
50	H	F	0.0000
51	G	F	0.0000
52	V	F	1.3794
53	A	F	1.0908
54	T	F	0.0000
55	V	F	0.8170
56	A	F	0.0000
57	E	F	-1.8794
58	K	F	-2.5099
59	T	F	0.0000
60	K	F	-2.6034
61	E	F	-1.8813
62	Q	F	0.0000
63	V	F	0.8356
64	T	F	0.4327
65	N	F	-0.3973
66	V	F	0.0000
67	G	F	0.0000
68	G	F	0.0000
69	A	F	0.0000
70	V	F	1.5448
71	V	F	0.0000
72	T	F	0.0000
73	G	F	0.0000
74	V	F	0.0000
75	T	F	0.0570
76	A	F	0.0000
77	V	F	0.0000
78	A	F	0.0000
79	Q	F	0.0000
80	K	F	0.0000
81	T	F	-0.7736
82	V	F	-1.3054
83	E	F	-3.1125
84	G	F	-2.0171
85	A	F	-1.0776
86	G	F	-0.6837
87	S	F	0.0000
88	I	F	0.6312
89	A	F	0.0000
90	A	F	0.1961
91	A	F	0.0000
92	T	F	0.0000
93	G	F	0.0260
94	F	F	0.0000
95	V	F	0.4696
96	K	F	-1.8171
97	K	F	-1.6836
98	D	F	-2.0558
99	Q	F	-1.1618
100	L	F	-0.8748
101	G	F	-2.1064
102	K	F	-3.4778
103	N	F	-3.5554
30	A	G	-0.6816
31	G	G	-1.5742
32	K	G	-2.3973
33	T	G	-1.6449
34	K	G	0.0000
35	E	G	-0.9775
36	G	G	0.0000
37	V	G	0.0000
38	L	G	0.0000
39	Y	G	1.0584
40	V	G	0.0000
41	G	G	-0.2182
42	S	G	0.0000
43	K	G	-3.5461
44	T	G	0.0000
45	K	G	-3.1744
46	E	G	0.0000
47	G	G	-1.0753
48	V	G	0.4190
49	V	G	0.0000
50	H	G	0.7430
51	G	G	0.0000
52	V	G	1.5602
53	A	G	1.4260
54	T	G	0.0000
55	V	G	0.6727
56	A	G	0.0000
57	E	G	-2.2658
58	K	G	-3.7603
59	T	G	0.0000
60	K	G	-3.6249
61	E	G	-2.6157
62	Q	G	0.0000
63	V	G	0.5018
64	T	G	0.3471
65	N	G	-0.2447
66	V	G	0.0000
67	G	G	0.0000
68	G	G	0.0000
69	A	G	0.0000
70	V	G	1.8662
71	V	G	0.0000
72	T	G	0.0000
73	G	G	0.0000
74	V	G	0.0000
75	T	G	0.1655
76	A	G	0.0000
77	V	G	0.0000
78	A	G	0.0000
79	Q	G	0.0000
80	K	G	-1.0184
81	T	G	-1.0526
82	V	G	-1.5216
83	E	G	-2.8201
84	G	G	-1.9912
85	A	G	-1.1031
86	G	G	-0.5777
87	S	G	0.0000
88	I	G	0.5215
89	A	G	0.0000
90	A	G	0.2512
91	A	G	0.0000
92	T	G	-0.1246
93	G	G	0.2871
94	F	G	0.0000
95	V	G	0.9175
96	K	G	-0.7617
97	K	G	-1.7580
98	D	G	-2.2128
99	Q	G	-1.7197
100	L	G	-1.4902
101	G	G	-2.3992
102	K	G	-3.9321
103	N	G	-3.7652
30	A	H	-0.7540
31	G	H	-1.8054
32	K	H	-2.8135
33	T	H	-2.0672
34	K	H	-1.6806
35	E	H	-1.4039
36	G	H	0.0000
37	V	H	0.0000
38	L	H	0.0000
39	Y	H	1.1307
40	V	H	0.0000
41	G	H	-0.1763
42	S	H	0.0000
43	K	H	-3.6213
44	T	H	0.0000
45	K	H	-3.5104
46	E	H	0.0000
47	G	H	-1.2061
48	V	H	0.3600
49	V	H	0.0000
50	H	H	0.7522
51	G	H	0.0000
52	V	H	1.5618
53	A	H	1.4259
54	T	H	0.0000
55	V	H	0.6782
56	A	H	0.0000
57	E	H	-2.1278
58	K	H	-2.8840
59	T	H	0.0000
60	K	H	-2.9689
61	E	H	-2.3218
62	Q	H	0.0000
63	V	H	0.5614
64	T	H	0.3668
65	N	H	-0.2408
66	V	H	0.0000
67	G	H	0.0000
68	G	H	0.0000
69	A	H	0.0000
70	V	H	1.8227
71	V	H	0.0000
72	T	H	0.7422
73	G	H	0.1701
74	V	H	0.0000
75	T	H	0.0000
76	A	H	0.0000
77	V	H	0.2414
78	A	H	0.0000
79	Q	H	0.0000
80	K	H	-1.2473
81	T	H	-1.1985
82	V	H	-1.7079
83	E	H	-2.9880
84	G	H	-2.0758
85	A	H	-1.1644
86	G	H	-0.6608
87	S	H	0.0000
88	I	H	0.5418
89	A	H	0.0000
90	A	H	0.2755
91	A	H	0.0000
92	T	H	-0.1424
93	G	H	0.2287
94	F	H	0.0000
95	V	H	0.5080
96	K	H	-1.2867
97	K	H	-2.2536
98	D	H	-2.4345
99	Q	H	-1.9072
100	L	H	-1.4656
101	G	H	-2.3813
102	K	H	-3.8757
103	N	H	-3.7318
30	A	I	-0.6870
31	G	I	-1.8290
32	K	I	-2.5165
33	T	I	-1.5872
34	K	I	-1.0091
35	E	I	-1.1190
36	G	I	-0.6505
37	V	I	0.5476
38	L	I	1.4521
39	Y	I	1.5924
40	V	I	1.6769
41	G	I	0.1795
42	S	I	-1.0473
43	K	I	-3.0154
44	T	I	-3.1419
45	K	I	-3.5717
46	E	I	-2.8075
47	G	I	-1.5343
48	V	I	0.1721
49	V	I	-0.0694
50	H	I	0.2947
51	G	I	1.1674
52	V	I	2.2565
53	A	I	1.6165
54	T	I	1.3930
55	V	I	1.1214
56	A	I	-1.0371
57	E	I	-2.5995
58	K	I	-3.6662
59	T	I	-3.6093
60	K	I	-3.8960
61	E	I	-2.8897
62	Q	I	-1.3196
63	V	I	0.8225
64	T	I	0.3495
65	N	I	-0.3724
66	V	I	-1.0767
67	G	I	-1.3917
68	G	I	-0.1383
69	A	I	1.0169
70	V	I	2.4968
71	V	I	1.9751
72	T	I	0.8109
73	G	I	0.1962
74	V	I	0.7116
75	T	I	0.3517
76	A	I	0.4940
77	V	I	0.4229
78	A	I	-0.2602
79	Q	I	-1.0660
80	K	I	-1.8740
81	T	I	-1.2901
82	V	I	-0.9825
83	E	I	-2.2751
84	G	I	-1.7378
85	A	I	-0.8989
86	G	I	-0.4429
87	S	I	0.3077
88	I	I	0.5112
89	A	I	0.4207
90	A	I	0.2254
91	A	I	-0.1065
92	T	I	-0.1713
93	G	I	0.1142
94	F	I	0.6803
95	V	I	1.2185
96	K	I	-1.6118
97	K	I	-2.6644
98	D	I	-3.2987
99	Q	I	-2.4221
100	L	I	-1.3113
101	G	I	-2.0059
102	K	I	-3.3902
103	N	I	-3.0250
30	A	J	-0.7201
31	G	J	-1.9367
32	K	J	-2.6547
33	T	J	-1.8937
34	K	J	-1.5693
35	E	J	-2.0749
36	G	J	-1.1275
37	V	J	0.2392
38	L	J	1.3770
39	Y	J	1.6972
40	V	J	1.8284
41	G	J	0.2305
42	S	J	-1.0632
43	K	J	-3.0903
44	T	J	-3.2568
45	K	J	-3.7304
46	E	J	-2.9162
47	G	J	-1.6573
48	V	J	0.1457
49	V	J	-0.0719
50	H	J	0.3200
51	G	J	1.1758
52	V	J	2.2580
53	A	J	1.6208
54	T	J	1.3635
55	V	J	1.1443
56	A	J	-0.9835
57	E	J	-2.5344
58	K	J	-3.3091
59	T	J	-3.1695
60	K	J	-3.3551
61	E	J	-2.6900
62	Q	J	-1.1652
63	V	J	0.8627
64	T	J	0.3546
65	N	J	-0.3696
66	V	J	-1.1399
67	G	J	-1.4750
68	G	J	-0.1531
69	A	J	1.0297
70	V	J	2.4639
71	V	J	1.8832
72	T	J	0.7446
73	G	J	0.1032
74	V	J	0.6272
75	T	J	0.3192
76	A	J	0.5050
77	V	J	0.4278
78	A	J	-0.3919
79	Q	J	-1.2468
80	K	J	-2.1167
81	T	J	-1.5080
82	V	J	-1.2111
83	E	J	-2.4016
84	G	J	-1.7587
85	A	J	-0.9052
86	G	J	-0.4811
87	S	J	0.2783
88	I	J	0.5036
89	A	J	0.4191
90	A	J	0.2274
91	A	J	-0.1021
92	T	J	-0.1782
93	G	J	0.0797
94	F	J	0.4234
95	V	J	0.7543
96	K	J	-2.4045
97	K	J	-3.0848
98	D	J	-3.4852
99	Q	J	-2.5443
100	L	J	-1.3302
101	G	J	-2.0254
102	K	J	-3.3862
103	N	J	-3.0404

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	-0.6811	3.6852
4.5	-0.7304	3.6902
5.0	-0.7888	3.7048
5.5	-0.8384	3.7426
6.0	-0.856	3.8201
6.5	-0.8236	3.939
7.0	-0.7442	4.0843
7.5	-0.6362	4.2411
8.0	-0.5151	4.4019
8.5	-0.3877	4.5633
9.0	-0.2569	4.7225