Project name: 75f382df807d039

Chain sequence(s)	A: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; C: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; B: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; E: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; D: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; G: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; F: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; I: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; H: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; J: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:21:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/75f382df807d039/tmp/folded.pdb                (00:21:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:27:35)

• Minimal score value: -3.9808
• Maximal score value: 3.6375
• Average score: -0.267
• Total score value: -160.2072

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
38	L	E	2.0054
39	Y	E	2.8635
40	V	E	2.6231
41	G	E	0.0000
42	S	E	0.0894
43	K	E	-1.7953
44	T	E	0.0000
45	K	E	-1.2055
46	E	E	0.0000
47	G	E	0.0000
48	V	E	0.0000
49	V	E	0.0000
50	H	E	0.0000
51	G	E	0.0000
52	V	E	0.0000
53	A	E	0.0000
54	T	E	-0.0244
55	V	E	0.0000
56	A	E	-0.8615
57	E	E	-1.5475
58	K	E	-2.4853
59	T	E	-2.1737
60	K	E	-2.6905
61	E	E	-2.0775
62	Q	E	-1.8553
63	V	E	0.0000
64	T	E	0.1886
65	N	E	0.0000
66	V	E	2.1979
67	G	E	1.3204
68	G	E	0.0000
69	A	E	0.0000
70	V	E	0.0000
71	V	E	0.0000
72	T	E	-0.1187
73	G	E	-0.2735
74	V	E	0.0000
75	T	E	-0.0588
76	A	E	0.0000
77	V	E	0.0000
78	A	E	0.0000
79	Q	E	0.0000
80	K	E	-0.4427
81	T	E	0.0000
82	V	E	-0.8237
83	E	E	-2.9477
84	G	E	0.0000
85	A	E	-0.7803
86	G	E	0.0000
87	S	E	0.0562
88	I	E	0.0000
89	A	E	0.0000
90	A	E	0.0706
91	A	E	0.0000
92	T	E	0.3328
93	G	E	0.0000
94	F	E	0.7908
95	V	E	-0.2107
96	K	E	-2.8696
97	K	E	-3.9647
38	L	A	2.7852
39	Y	A	3.5184
40	V	A	3.1508
41	G	A	1.5715
42	S	A	0.2707
43	K	A	-1.7278
44	T	A	-1.2562
45	K	A	-1.9107
46	E	A	-1.6476
47	G	A	-0.9059
48	V	A	-0.4159
49	V	A	0.2249
50	H	A	-0.5000
51	G	A	-0.2810
52	V	A	0.5071
53	A	A	0.3506
54	T	A	0.1139
55	V	A	-0.2808
56	A	A	-1.1769
57	E	A	-2.4201
58	K	A	-3.2550
59	T	A	-3.0857
60	K	A	-3.8252
61	E	A	-3.5640
62	Q	A	-2.5051
63	V	A	-0.7698
64	T	A	0.0208
65	N	A	0.8074
66	V	A	1.7519
67	G	A	0.6174
68	G	A	0.6810
69	A	A	0.6522
70	V	A	0.7984
71	V	A	0.9893
72	T	A	0.2422
73	G	A	0.0815
74	V	A	0.7359
75	T	A	0.3768
76	A	A	0.5167
77	V	A	0.5424
78	A	A	-0.1272
79	Q	A	-0.8157
80	K	A	-1.0301
81	T	A	0.0000
82	V	A	0.1632
83	E	A	-1.9636
84	G	A	-1.0404
85	A	A	-0.5619
86	G	A	-0.4214
87	S	A	-0.3026
88	I	A	0.0000
89	A	A	0.2028
90	A	A	0.1006
91	A	A	0.0000
92	T	A	0.5203
93	G	A	0.9474
94	F	A	1.1344
95	V	A	0.4781
96	K	A	-2.2325
97	K	A	-3.2534
38	L	B	2.6578
39	Y	B	3.5174
40	V	B	3.0424
41	G	B	1.2399
42	S	B	-0.0803
43	K	B	-2.4845
44	T	B	-2.0457
45	K	B	-3.0470
46	E	B	-2.3102
47	G	B	-1.3129
48	V	B	0.0000
49	V	B	0.2050
50	H	B	-0.3001
51	G	B	0.0000
52	V	B	0.4136
53	A	B	0.0000
54	T	B	-0.0548
55	V	B	0.0000
56	A	B	-1.4315
57	E	B	-2.8652
58	K	B	-3.3297
59	T	B	-2.8912
60	K	B	-3.2223
61	E	B	-3.1496
62	Q	B	-2.1179
63	V	B	-0.6079
64	T	B	0.0650
65	N	B	0.7893
66	V	B	1.7409
67	G	B	0.5957
68	G	B	0.6574
69	A	B	0.6378
70	V	B	0.7989
71	V	B	0.9982
72	T	B	0.2455
73	G	B	0.0863
74	V	B	0.7473
75	T	B	0.3544
76	A	B	0.4976
77	V	B	0.5210
78	A	B	-0.1967
79	Q	B	-0.8786
80	K	B	-1.1383
81	T	B	0.0000
82	V	B	0.1033
83	E	B	-2.0015
84	G	B	-1.0507
85	A	B	-0.5735
86	G	B	-0.4397
87	S	B	-0.3083
88	I	B	0.0000
89	A	B	0.2032
90	A	B	0.0977
91	A	B	0.0000
92	T	B	0.4940
93	G	B	0.9110
94	F	B	1.0871
95	V	B	0.5516
96	K	B	-2.1915
97	K	B	-3.2201
38	L	C	2.3397
39	Y	C	3.1879
40	V	C	3.0274
41	G	C	0.0000
42	S	C	0.5140
43	K	C	-1.4539
44	T	C	0.0000
45	K	C	-1.4894
46	E	C	0.0000
47	G	C	0.0000
48	V	C	0.0000
49	V	C	0.0000
50	H	C	-0.3131
51	G	C	0.0000
52	V	C	0.0000
53	A	C	0.0000
54	T	C	0.1926
55	V	C	0.0000
56	A	C	-1.0159
57	E	C	-1.8586
58	K	C	-2.9928
59	T	C	-2.8808
60	K	C	-3.3808
61	E	C	-2.6272
62	Q	C	-2.2093
63	V	C	0.0000
64	T	C	0.2982
65	N	C	0.0000
66	V	C	1.9530
67	G	C	1.0946
68	G	C	0.0000
69	A	C	0.0000
70	V	C	0.0000
71	V	C	0.0000
72	T	C	0.1096
73	G	C	-0.0460
74	V	C	0.0000
75	T	C	0.1476
76	A	C	0.0000
77	V	C	0.0000
78	A	C	0.0000
79	Q	C	0.0000
80	K	C	-0.5552
81	T	C	0.0000
82	V	C	-0.8627
83	E	C	-2.5980
84	G	C	0.0000
85	A	C	-0.7489
86	G	C	0.0000
87	S	C	-0.0862
88	I	C	0.0000
89	A	C	0.0000
90	A	C	-0.0015
91	A	C	0.0000
92	T	C	0.3359
93	G	C	0.0000
94	F	C	0.7730
95	V	C	-0.4109
96	K	C	-2.5874
97	K	C	-3.8176
38	L	D	2.2234
39	Y	D	3.1861
40	V	D	2.9464
41	G	D	0.0000
42	S	D	0.1297
43	K	D	-2.3539
44	T	D	0.0000
45	K	D	-2.2549
46	E	D	-1.5148
47	G	D	0.0000
48	V	D	0.0000
49	V	D	0.0000
50	H	D	-0.1509
51	G	D	0.0000
52	V	D	0.0000
53	A	D	0.0000
54	T	D	0.0490
55	V	D	0.0000
56	A	D	-1.0055
57	E	D	0.0000
58	K	D	-2.9273
59	T	D	-2.7383
60	K	D	-3.0507
61	E	D	-2.3591
62	Q	D	-1.9916
63	V	D	0.0000
64	T	D	0.3350
65	N	D	0.0000
66	V	D	1.9413
67	G	D	1.0720
68	G	D	0.0000
69	A	D	0.0000
70	V	D	0.0000
71	V	D	0.0000
72	T	D	0.1086
73	G	D	-0.0506
74	V	D	0.0000
75	T	D	0.1219
76	A	D	0.0000
77	V	D	0.0000
78	A	D	0.0000
79	Q	D	0.0000
80	K	D	-0.6615
81	T	D	0.0000
82	V	D	-0.8962
83	E	D	-2.6925
84	G	D	0.0000
85	A	D	-0.7789
86	G	D	0.0000
87	S	D	-0.0977
88	I	D	0.0000
89	A	D	0.0000
90	A	D	-0.0061
91	A	D	0.0000
92	T	D	0.2974
93	G	D	0.0000
94	F	D	0.7332
95	V	D	-0.4422
96	K	D	-2.5588
97	K	D	-3.8070
38	L	F	2.0629
39	Y	F	2.9558
40	V	F	2.7445
41	G	F	0.0000
42	S	F	0.0404
43	K	F	-1.7811
44	T	F	0.0000
45	K	F	-1.3545
46	E	F	0.0000
47	G	F	0.0000
48	V	F	0.0000
49	V	F	0.0000
50	H	F	-0.3437
51	G	F	0.0000
52	V	F	0.0000
53	A	F	0.0000
54	T	F	-0.0220
55	V	F	0.0000
56	A	F	-0.7117
57	E	F	0.0000
58	K	F	-2.0962
59	T	F	-2.0161
60	K	F	-2.6486
61	E	F	-2.1978
62	Q	F	-1.8847
63	V	F	0.0000
64	T	F	0.1777
65	N	F	0.0000
66	V	F	2.2359
67	G	F	1.1519
68	G	F	0.0000
69	A	F	0.0000
70	V	F	0.0000
71	V	F	0.0000
72	T	F	-0.1193
73	G	F	-0.2749
74	V	F	0.0000
75	T	F	-0.0610
76	A	F	0.0000
77	V	F	0.0000
78	A	F	0.0000
79	Q	F	0.0000
80	K	F	-0.4956
81	T	F	0.0000
82	V	F	-1.0042
83	E	F	-3.1743
84	G	F	0.0000
85	A	F	-0.8717
86	G	F	0.0000
87	S	F	0.0575
88	I	F	0.0000
89	A	F	0.0000
90	A	F	0.0669
91	A	F	0.0000
92	T	F	0.3463
93	G	F	0.0000
94	F	F	0.7634
95	V	F	-0.2714
96	K	F	-2.9486
97	K	F	-3.9808
38	L	G	2.3483
39	Y	G	3.3314
40	V	G	2.9910
41	G	G	0.0000
42	S	G	0.2564
43	K	G	-1.8051
44	T	G	0.0000
45	K	G	-1.5942
46	E	G	0.0000
47	G	G	0.0000
48	V	G	0.0000
49	V	G	0.0000
50	H	G	0.0000
51	G	G	0.0000
52	V	G	0.0000
53	A	G	0.0000
54	T	G	0.1810
55	V	G	0.0000
56	A	G	-1.0701
57	E	G	-1.8894
58	K	G	-3.1924
59	T	G	-2.8341
60	K	G	-3.1687
61	E	G	-2.3738
62	Q	G	-2.0433
63	V	G	0.0000
64	T	G	0.2372
65	N	G	0.0000
66	V	G	2.1844
67	G	G	1.2607
68	G	G	0.0000
69	A	G	0.0000
70	V	G	0.0000
71	V	G	0.0000
72	T	G	0.0758
73	G	G	-0.0646
74	V	G	0.0000
75	T	G	0.0613
76	A	G	0.0000
77	V	G	0.0000
78	A	G	0.0000
79	Q	G	0.0000
80	K	G	-0.5695
81	T	G	0.0000
82	V	G	-1.0527
83	E	G	-2.7753
84	G	G	0.0000
85	A	G	-0.8766
86	G	G	0.0000
87	S	G	0.2422
88	I	G	0.0000
89	A	G	0.0000
90	A	G	0.4206
91	A	G	0.0000
92	T	G	0.5231
93	G	G	0.0000
94	F	G	0.8311
95	V	G	-0.3608
96	K	G	-2.6391
97	K	G	-3.8546
38	L	H	2.5475
39	Y	H	3.5906
40	V	H	3.1275
41	G	H	0.0000
42	S	H	0.3927
43	K	H	-1.5807
44	T	H	0.0000
45	K	H	-1.3749
46	E	H	0.0000
47	G	H	0.0000
48	V	H	0.0000
49	V	H	0.0000
50	H	H	-0.3604
51	G	H	0.0000
52	V	H	0.0000
53	A	H	0.0000
54	T	H	0.5223
55	V	H	0.0000
56	A	H	-0.9134
57	E	H	-1.7908
58	K	H	-2.9819
59	T	H	-2.9093
60	K	H	-3.5729
61	E	H	-2.7556
62	Q	H	-2.4229
63	V	H	0.0000
64	T	H	0.1976
65	N	H	0.0000
66	V	H	2.2026
67	G	H	1.2549
68	G	H	0.0000
69	A	H	0.0000
70	V	H	0.0000
71	V	H	0.0000
72	T	H	0.0617
73	G	H	-0.0733
74	V	H	0.0000
75	T	H	0.0585
76	A	H	0.0000
77	V	H	0.0000
78	A	H	0.0000
79	Q	H	0.0000
80	K	H	-0.5324
81	T	H	0.0000
82	V	H	-0.9666
83	E	H	-2.7964
84	G	H	0.0000
85	A	H	-0.9194
86	G	H	0.0000
87	S	H	0.2627
88	I	H	0.0000
89	A	H	0.0000
90	A	H	0.4330
91	A	H	0.0000
92	T	H	0.5678
93	G	H	0.0000
94	F	H	0.8464
95	V	H	-0.3460
96	K	H	-2.6152
97	K	H	-3.8518
38	L	I	2.7908
39	Y	I	3.5361
40	V	I	3.2771
41	G	I	1.4296
42	S	I	0.1872
43	K	I	-1.9939
44	T	I	-1.3096
45	K	I	-1.9732
46	E	I	-1.5746
47	G	I	0.0000
48	V	I	0.1425
49	V	I	0.8543
50	H	I	-0.3629
51	G	I	0.1300
52	V	I	1.0262
53	A	I	0.8812
54	T	I	0.3783
55	V	I	0.0154
56	A	I	-0.9179
57	E	I	-2.2632
58	K	I	-3.1778
59	T	I	-2.7083
60	K	I	-3.4742
61	E	I	-2.7346
62	Q	I	-2.3880
63	V	I	-0.9584
64	T	I	0.0720
65	N	I	0.9582
66	V	I	2.1007
67	G	I	1.0737
68	G	I	0.6378
69	A	I	0.4701
70	V	I	0.4260
71	V	I	0.5988
72	T	I	0.1496
73	G	I	0.0912
74	V	I	0.5085
75	T	I	0.2010
76	A	I	0.0000
77	V	I	0.6430
78	A	I	0.0000
79	Q	I	-0.5370
80	K	I	-0.7656
81	T	I	-0.6981
82	V	I	-0.2444
83	E	I	-2.1273
84	G	I	-1.6482
85	A	I	-0.6157
86	G	I	-0.3757
87	S	I	0.4075
88	I	I	1.2833
89	A	I	0.8086
90	A	I	0.4870
91	A	I	0.3782
92	T	I	0.3632
93	G	I	0.4742
94	F	I	1.4181
95	V	I	0.0593
96	K	I	-2.6652
97	K	I	-3.2536
38	L	J	2.8756
39	Y	J	3.6375
40	V	J	3.3446
41	G	J	1.5121
42	S	J	0.2876
43	K	J	-1.8583
44	T	J	-1.1632
45	K	J	-1.7270
46	E	J	-1.4796
47	G	J	0.0000
48	V	J	0.0645
49	V	J	0.6347
50	H	J	-0.5311
51	G	J	-0.1836
52	V	J	0.7166
53	A	J	0.9125
54	T	J	0.8260
55	V	J	0.9476
56	A	J	-0.7758
57	E	J	-2.7031
58	K	J	-3.3905
59	T	J	-2.9771
60	K	J	-3.7140
61	E	J	-3.1432
62	Q	J	-2.6586
63	V	J	-1.0796
64	T	J	0.0136
65	N	J	0.9620
66	V	J	2.0871
67	G	J	1.0741
68	G	J	0.6684
69	A	J	0.4703
70	V	J	0.4215
71	V	J	0.5881
72	T	J	0.1050
73	G	J	0.0835
74	V	J	0.5121
75	T	J	0.2051
76	A	J	0.0000
77	V	J	0.6628
78	A	J	0.0000
79	Q	J	-0.4510
80	K	J	-0.6916
81	T	J	-0.6256
82	V	J	-0.1435
83	E	J	-2.0801
84	G	J	-1.6348
85	A	J	-0.5959
86	G	J	-0.3423
87	S	J	0.4396
88	I	J	1.3596
89	A	J	0.8392
90	A	J	0.5042
91	A	J	0.4207
92	T	J	0.4048
93	G	J	0.5860
94	F	J	1.6380
95	V	J	0.1168
96	K	J	-2.6157
97	K	J	-3.2437

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	-0.5485	3.6706
4.5	-0.5744	3.6706
5.0	-0.6063	3.6706
5.5	-0.6288	3.6706
6.0	-0.623	3.6706
6.5	-0.5751	3.682
7.0	-0.4861	3.794
7.5	-0.3698	3.9316
8.0	-0.2407	4.0802
8.5	-0.1071	4.2326
9.0	0.0263	4.3855