Project name: fed73dec9b0a133

Chain sequence(s)	A: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFV; C: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFV; B: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFV; E: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFV; D: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFV; G: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFV; F: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFV; I: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFV; H: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFV; J: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFV
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]                                                (00:00:01)
[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.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:13:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fed73dec9b0a133/tmp/folded.pdb                (00:13:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:51)

• Minimal score value: -3.8249
• Maximal score value: 4.2002
• Average score: -0.0658
• Total score value: -38.1493

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	A	3.5098
39	Y	A	2.8745
40	V	A	2.8421
41	G	A	0.3830
42	S	A	0.0000
43	K	A	-2.0327
44	T	A	-1.4111
45	K	A	-1.4268
46	E	A	-1.0271
47	G	A	0.0000
48	V	A	0.0000
49	V	A	0.0000
50	H	A	0.0000
51	G	A	0.0000
52	V	A	0.0000
53	A	A	0.0000
54	T	A	-0.0195
55	V	A	0.0000
56	A	A	-0.5132
57	E	A	0.0000
58	K	A	-2.4227
59	T	A	-2.1014
60	K	A	-2.5066
61	E	A	-1.7412
62	Q	A	-1.5114
63	V	A	0.0000
64	T	A	0.3393
65	N	A	0.0000
66	V	A	2.3850
67	G	A	1.2471
68	G	A	0.0000
69	A	A	0.0000
70	V	A	0.0000
71	V	A	0.0000
72	T	A	0.0000
73	G	A	-0.3621
74	V	A	0.0000
75	T	A	-0.1288
76	A	A	0.0000
77	V	A	0.0000
78	A	A	0.0000
79	Q	A	0.0000
80	K	A	-0.6402
81	T	A	0.0000
82	V	A	-0.6016
83	E	A	-2.6634
84	G	A	-1.5371
85	A	A	-0.8687
86	G	A	0.0000
87	S	A	-0.0584
88	I	A	0.0000
89	A	A	0.0000
90	A	A	0.0069
91	A	A	0.0000
92	T	A	1.4148
93	G	A	0.0000
94	F	A	3.1216
95	V	A	4.0228
38	L	B	3.6203
39	Y	B	2.9547
40	V	B	2.8408
41	G	B	0.4086
42	S	B	0.0000
43	K	B	-2.1230
44	T	B	-1.8715
45	K	B	-1.6254
46	E	B	-1.0983
47	G	B	0.0000
48	V	B	0.0000
49	V	B	0.0000
50	H	B	0.0000
51	G	B	0.0000
52	V	B	0.0000
53	A	B	0.0000
54	T	B	0.0786
55	V	B	0.0000
56	A	B	-0.7137
57	E	B	0.0000
58	K	B	-2.8704
59	T	B	-2.6897
60	K	B	-3.2641
61	E	B	-2.3659
62	Q	B	-1.9220
63	V	B	0.0000
64	T	B	0.2287
65	N	B	0.0000
66	V	B	2.0270
67	G	B	1.2164
68	G	B	0.0000
69	A	B	0.0000
70	V	B	0.0000
71	V	B	0.0000
72	T	B	0.0000
73	G	B	-0.3170
74	V	B	0.0000
75	T	B	0.0097
76	A	B	0.0000
77	V	B	0.0000
78	A	B	0.0000
79	Q	B	0.0000
80	K	B	-0.9127
81	T	B	0.0000
82	V	B	-0.7378
83	E	B	-2.4439
84	G	B	-1.4286
85	A	B	-0.8214
86	G	B	0.0000
87	S	B	-0.0564
88	I	B	0.0000
89	A	B	0.0000
90	A	B	0.0202
91	A	B	0.0000
92	T	B	1.3716
93	G	B	0.0000
94	F	B	3.0627
95	V	B	3.9942
38	L	C	3.0996
39	Y	C	2.5391
40	V	C	2.5927
41	G	C	0.2592
42	S	C	-0.3436
43	K	C	-2.1916
44	T	C	-1.9222
45	K	C	-1.7571
46	E	C	-1.7943
47	G	C	0.0000
48	V	C	-0.2435
49	V	C	0.4463
50	H	C	0.1305
51	G	C	0.0000
52	V	C	0.4425
53	A	C	0.0000
54	T	C	0.1735
55	V	C	-0.0188
56	A	C	-0.6478
57	E	C	-1.5956
58	K	C	-3.0048
59	T	C	-2.9822
60	K	C	-3.6519
61	E	C	-3.0290
62	Q	C	-2.1929
63	V	C	-0.6814
64	T	C	-0.0026
65	N	C	0.1924
66	V	C	1.5329
67	G	C	0.6375
68	G	C	0.7192
69	A	C	0.4990
70	V	C	0.4495
71	V	C	0.4763
72	T	C	-0.1406
73	G	C	-0.3961
74	V	C	0.1117
75	T	C	0.1402
76	A	C	0.5010
77	V	C	0.8158
78	A	C	-0.1059
79	Q	C	-1.0821
80	K	C	-1.8221
81	T	C	-0.9273
82	V	C	0.1512
83	E	C	-1.9310
84	G	C	-1.2683
85	A	C	-0.7032
86	G	C	0.0000
87	S	C	-0.1428
88	I	C	0.2734
89	A	C	0.2017
90	A	C	0.1966
91	A	C	0.0000
92	T	C	1.1580
93	G	C	1.5255
94	F	C	2.6824
95	V	C	3.3671
38	L	D	3.7762
39	Y	D	3.1830
40	V	D	3.1789
41	G	D	0.5796
42	S	D	0.0000
43	K	D	-2.0257
44	T	D	-1.7732
45	K	D	-1.5218
46	E	D	-1.0118
47	G	D	0.0000
48	V	D	0.0000
49	V	D	0.0000
50	H	D	0.0000
51	G	D	0.0000
52	V	D	0.0000
53	A	D	0.0000
54	T	D	0.2368
55	V	D	0.0000
56	A	D	-0.7220
57	E	D	0.0000
58	K	D	-2.7618
59	T	D	-2.7098
60	K	D	-3.3741
61	E	D	-2.5219
62	Q	D	-2.0147
63	V	D	0.0000
64	T	D	0.3901
65	N	D	0.0000
66	V	D	1.9940
67	G	D	1.2347
68	G	D	0.0000
69	A	D	0.0000
70	V	D	0.0000
71	V	D	0.0000
72	T	D	0.0000
73	G	D	-0.3221
74	V	D	0.0000
75	T	D	0.0070
76	A	D	0.0000
77	V	D	0.0000
78	A	D	0.0000
79	Q	D	0.0000
80	K	D	-0.8513
81	T	D	0.0000
82	V	D	-0.7085
83	E	D	-2.5104
84	G	D	-1.4759
85	A	D	-0.8578
86	G	D	0.0000
87	S	D	-0.0398
88	I	D	0.0000
89	A	D	0.0000
90	A	D	0.0251
91	A	D	0.0000
92	T	D	1.3640
93	G	D	0.0000
94	F	D	3.0391
95	V	D	3.9687
38	L	E	3.8284
39	Y	E	3.1425
40	V	E	3.0728
41	G	E	0.5306
42	S	E	0.0000
43	K	E	-1.8477
44	T	E	-1.2651
45	K	E	-1.2248
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	-0.0219
55	V	E	0.0000
56	A	E	-0.4285
57	E	E	0.0000
58	K	E	-2.2257
59	T	E	-2.1582
60	K	E	-2.7714
61	E	E	-2.0917
62	Q	E	-1.9079
63	V	E	0.0000
64	T	E	0.2249
65	N	E	0.0000
66	V	E	2.3086
67	G	E	1.1874
68	G	E	0.0000
69	A	E	0.0000
70	V	E	0.0000
71	V	E	0.0000
72	T	E	0.0000
73	G	E	-0.3667
74	V	E	0.0000
75	T	E	-0.1309
76	A	E	0.0000
77	V	E	0.0000
78	A	E	0.0000
79	Q	E	0.0000
80	K	E	-0.6488
81	T	E	0.0000
82	V	E	-0.7869
83	E	E	-2.9442
84	G	E	-1.6846
85	A	E	-0.9385
86	G	E	0.0000
87	S	E	-0.0542
88	I	E	0.0000
89	A	E	0.0000
90	A	E	0.0048
91	A	E	0.0000
92	T	E	1.3855
93	G	E	0.0000
94	F	E	3.0551
95	V	E	3.9815
38	L	F	3.1692
39	Y	F	2.6084
40	V	F	2.6952
41	G	F	0.3357
42	S	F	-0.2845
43	K	F	-2.1625
44	T	F	-1.8974
45	K	F	-1.6741
46	E	F	-1.7320
47	G	F	0.0000
48	V	F	-0.2212
49	V	F	0.3957
50	H	F	0.0698
51	G	F	0.0846
52	V	F	0.4985
53	A	F	0.3633
54	T	F	0.3477
55	V	F	0.1100
56	A	F	-0.8042
57	E	F	-2.1788
58	K	F	-3.2685
59	T	F	-3.1467
60	K	F	-3.8249
61	E	F	-3.2624
62	Q	F	-2.2474
63	V	F	-0.4381
64	T	F	0.3945
65	N	F	0.8506
66	V	F	1.7942
67	G	F	0.7681
68	G	F	0.8841
69	A	F	0.6313
70	V	F	0.6349
71	V	F	0.5034
72	T	F	-0.1614
73	G	F	-0.3993
74	V	F	0.0780
75	T	F	0.1201
76	A	F	0.4533
77	V	F	0.7019
78	A	F	-0.1406
79	Q	F	-1.0170
80	K	F	-1.6486
81	T	F	-0.8086
82	V	F	0.2200
83	E	F	-1.9043
84	G	F	-1.2182
85	A	F	-0.6529
86	G	F	0.0000
87	S	F	-0.0887
88	I	F	0.2624
89	A	F	0.2098
90	A	F	0.2120
91	A	F	0.0000
92	T	F	1.1726
93	G	F	1.5318
94	F	F	2.7329
95	V	F	3.3933
38	L	G	3.4451
39	Y	G	3.3947
40	V	G	3.1364
41	G	G	0.5157
42	S	G	-0.2131
43	K	G	-2.3278
44	T	G	-2.4553
45	K	G	-2.9786
46	E	G	-2.3640
47	G	G	-1.1644
48	V	G	-0.5580
49	V	G	-0.1942
50	H	G	-0.6661
51	G	G	-0.6094
52	V	G	0.0249
53	A	G	0.3747
54	T	G	0.6455
55	V	G	0.8513
56	A	G	-0.1937
57	E	G	-1.5141
58	K	G	-2.8137
59	T	G	-2.4379
60	K	G	-3.2663
61	E	G	-2.4560
62	Q	G	-2.1054
63	V	G	-0.7911
64	T	G	0.1996
65	N	G	0.9925
66	V	G	2.1267
67	G	G	1.3661
68	G	G	0.9497
69	A	G	0.6889
70	V	G	0.4871
71	V	G	0.6565
72	T	G	0.1899
73	G	G	0.0137
74	V	G	0.7272
75	T	G	0.3208
76	A	G	0.2716
77	V	G	0.5706
78	A	G	-0.0481
79	Q	G	-0.5247
80	K	G	-0.7960
81	T	G	-0.7582
82	V	G	-0.2319
83	E	G	-2.2657
84	G	G	-1.6156
85	A	G	-0.7666
86	G	G	-0.5982
87	S	G	0.0147
88	I	G	0.7816
89	A	G	0.6385
90	A	G	0.3686
91	A	G	0.4852
92	T	G	1.1998
93	G	G	1.7123
94	F	G	3.4930
95	V	G	3.6562
38	L	H	3.9547
39	Y	H	3.3863
40	V	H	3.2057
41	G	H	0.6516
42	S	H	0.0000
43	K	H	-2.1846
44	T	H	-2.2287
45	K	H	-2.1081
46	E	H	-1.5497
47	G	H	0.0000
48	V	H	0.0000
49	V	H	0.0000
50	H	H	-0.3196
51	G	H	0.0000
52	V	H	0.0000
53	A	H	0.0000
54	T	H	0.3634
55	V	H	0.0000
56	A	H	-0.4584
57	E	H	0.0000
58	K	H	-2.5313
59	T	H	-2.4977
60	K	H	-2.9168
61	E	H	-2.1681
62	Q	H	-1.7648
63	V	H	0.0000
64	T	H	0.2943
65	N	H	0.0000
66	V	H	2.2763
67	G	H	1.3821
68	G	H	0.0000
69	A	H	0.0000
70	V	H	0.0000
71	V	H	0.0000
72	T	H	0.0000
73	G	H	-0.1721
74	V	H	0.0000
75	T	H	0.0827
76	A	H	0.0000
77	V	H	0.0000
78	A	H	0.0000
79	Q	H	0.0000
80	K	H	-0.4609
81	T	H	0.0000
82	V	H	-0.8700
83	E	H	-2.7092
84	G	H	-1.6939
85	A	H	-1.0335
86	G	H	0.0000
87	S	H	-0.0391
88	I	H	0.0000
89	A	H	0.0000
90	A	H	0.2861
91	A	H	0.0000
92	T	H	1.5672
93	G	H	0.0000
94	F	H	3.2760
95	V	H	4.2002
38	L	I	3.5206
39	Y	I	3.4922
40	V	I	3.2494
41	G	I	0.6331
42	S	I	-0.1250
43	K	I	-2.2742
44	T	I	-2.3964
45	K	I	-2.8894
46	E	I	-2.3886
47	G	I	-1.2103
48	V	I	-0.4780
49	V	I	0.1042
50	H	I	0.0982
51	G	I	0.2195
52	V	I	0.4820
53	A	I	0.4666
54	T	I	0.2297
55	V	I	-0.1026
56	A	I	-0.7668
57	E	I	-2.0828
58	K	I	-2.9895
59	T	I	-2.5044
60	K	I	-3.3419
61	E	I	-2.4798
62	Q	I	-2.1835
63	V	I	-0.8131
64	T	I	0.1827
65	N	I	1.0004
66	V	I	2.1326
67	G	I	1.3696
68	G	I	0.9472
69	A	I	0.6830
70	V	I	0.4786
71	V	I	0.6430
72	T	I	0.1795
73	G	I	-0.0064
74	V	I	0.6966
75	T	I	0.3078
76	A	I	0.3731
77	V	I	0.5596
78	A	I	-0.0345
79	Q	I	-0.5481
80	K	I	-0.7751
81	T	I	-0.6751
82	V	I	-0.0485
83	E	I	-2.1943
84	G	I	-1.5712
85	A	I	-0.7548
86	G	I	-0.5996
87	S	I	-0.0205
88	I	I	0.7489
89	A	I	0.6152
90	A	I	0.3518
91	A	I	0.4775
92	T	I	1.1938
93	G	I	1.7101
94	F	I	3.4885
95	V	I	3.6612
38	L	J	4.1292
39	Y	J	3.6437
40	V	J	3.4239
41	G	J	0.7638
42	S	J	0.0000
43	K	J	-2.1120
44	T	J	-2.1202
45	K	J	-1.9851
46	E	J	-1.4432
47	G	J	0.0000
48	V	J	0.0000
49	V	J	0.0000
50	H	J	0.0000
51	G	J	0.0000
52	V	J	0.0000
53	A	J	0.0000
54	T	J	0.1294
55	V	J	0.0000
56	A	J	-0.6798
57	E	J	0.0000
58	K	J	-2.5572
59	T	J	-2.6148
60	K	J	-3.1378
61	E	J	-2.4066
62	Q	J	-2.0712
63	V	J	0.0000
64	T	J	0.2122
65	N	J	0.0000
66	V	J	2.2575
67	G	J	1.3814
68	G	J	0.0000
69	A	J	0.0000
70	V	J	0.0000
71	V	J	0.0000
72	T	J	0.0000
73	G	J	-0.1816
74	V	J	0.0000
75	T	J	0.0766
76	A	J	0.0000
77	V	J	0.0000
78	A	J	0.0000
79	Q	J	0.0000
80	K	J	-0.4242
81	T	J	0.0000
82	V	J	-0.8731
83	E	J	-2.7772
84	G	J	-1.7465
85	A	J	-1.0442
86	G	J	0.0000
87	S	J	-0.0529
88	I	J	0.0000
89	A	J	0.0000
90	A	J	0.2753
91	A	J	0.0000
92	T	J	1.5616
93	G	J	0.0000
94	F	J	3.2592
95	V	J	4.1929

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	-0.1477	6.0812
4.5	-0.1759	6.0812
5.0	-0.2115	6.0812
5.5	-0.2414	6.0812
6.0	-0.2493	6.0812
6.5	-0.2231	6.0812
7.0	-0.1642	6.0812
7.5	-0.0846	6.0812
8.0	0.0041	6.0812
8.5	0.0957	6.0812
9.0	0.1874	6.0812