Project name: 2983e9e23ffe67f

Chain sequence(s)	A: KTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVE; C: KTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVE; B: KTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVE; E: KTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVE; D: KTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVE; G: KTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVE; F: KTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVE; I: KTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVE; H: KTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVE; J: KTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVE
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]                                                (00:00:06)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:06)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:06)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:06)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:09:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2983e9e23ffe67f/tmp/folded.pdb                (00:09:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:03)

• Minimal score value: -4.3939
• Maximal score value: 1.8229
• Average score: -0.7324
• Total score value: -300.2939

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
43	K	E	-3.2224
44	T	E	-2.6817
45	K	E	-2.2942
46	E	E	-1.3578
47	G	E	0.0000
48	V	E	0.0000
49	V	E	0.0000
50	H	E	-1.4678
51	G	E	-0.9035
52	V	E	0.0000
53	A	E	0.3349
54	T	E	0.8663
55	V	E	0.9886
56	A	E	-0.8183
57	E	E	-2.6834
58	K	E	-3.6258
59	T	E	0.0000
60	K	E	-3.3434
61	E	E	0.0000
62	Q	E	-1.8605
63	V	E	0.0000
64	T	E	-0.3832
65	N	E	0.0000
66	V	E	0.0000
67	G	E	0.0000
68	G	E	0.0000
69	A	E	0.0000
70	V	E	0.0000
71	V	E	0.0000
72	T	E	-0.0524
73	G	E	0.0547
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	-1.6444
81	T	E	0.0000
82	V	E	-1.2065
83	E	E	-3.1828
43	K	A	-2.8229
44	T	A	-2.7296
45	K	A	-3.4349
46	E	A	-2.8363
47	G	A	-1.1307
48	V	A	-0.1815
49	V	A	0.7342
50	H	A	-0.5785
51	G	A	0.0326
52	V	A	1.2229
53	A	A	1.2511
54	T	A	1.5435
55	V	A	1.5513
56	A	A	-0.4781
57	E	A	-2.8704
58	K	A	-3.9924
59	T	A	-3.2193
60	K	A	-4.2493
61	E	A	-3.7543
62	Q	A	-2.7785
63	V	A	-1.0460
64	T	A	-0.2988
65	N	A	0.0378
66	V	A	1.4442
67	G	A	0.8138
68	G	A	0.2761
69	A	A	0.1579
70	V	A	0.0000
71	V	A	0.7996
72	T	A	0.5885
73	G	A	0.9832
74	V	A	1.8229
75	T	A	0.0000
76	A	A	0.5630
77	V	A	0.0799
78	A	A	-0.6659
79	Q	A	-0.9566
80	K	A	-1.8224
81	T	A	-1.1214
82	V	A	-0.0420
83	E	A	-1.8964
43	K	B	-2.8714
44	T	B	-2.7866
45	K	B	-3.5920
46	E	B	-2.8904
47	G	B	-1.2209
48	V	B	-0.2828
49	V	B	0.6643
50	H	B	-0.6071
51	G	B	0.0133
52	V	B	1.2364
53	A	B	1.2608
54	T	B	1.4784
55	V	B	1.5398
56	A	B	-0.5197
57	E	B	-2.8823
58	K	B	-4.0786
59	T	B	-3.3943
60	K	B	-4.3939
61	E	B	-3.8289
62	Q	B	-2.8748
63	V	B	-1.1722
64	T	B	-0.7308
65	N	B	-0.7714
66	V	B	0.0765
67	G	B	0.2502
68	G	B	0.2026
69	A	B	-0.0100
70	V	B	0.0000
71	V	B	0.4343
72	T	B	0.3153
73	G	B	0.5972
74	V	B	1.2456
75	T	B	0.0000
76	A	B	0.8214
77	V	B	0.3330
78	A	B	-0.3227
79	Q	B	-0.9093
80	K	B	-1.7855
81	T	B	-1.0654
82	V	B	-0.0196
83	E	B	-1.8992
43	K	C	-3.5389
44	T	C	-3.1023
45	K	C	-2.9469
46	E	C	-1.8400
47	G	C	0.0000
48	V	C	0.0000
49	V	C	0.0000
50	H	C	-0.9780
51	G	C	-0.3990
52	V	C	0.3735
53	A	C	0.9052
54	T	C	1.4616
55	V	C	1.0019
56	A	C	-0.6950
57	E	C	-2.6351
58	K	C	-3.6016
59	T	C	0.0000
60	K	C	-3.6011
61	E	C	-2.9460
62	Q	C	-2.5642
63	V	C	0.0000
64	T	C	-0.3536
65	N	C	0.0000
66	V	C	0.0000
67	G	C	0.0000
68	G	C	0.0000
69	A	C	0.0000
70	V	C	0.0000
71	V	C	0.0000
72	T	C	0.3051
73	G	C	0.4871
74	V	C	0.0000
75	T	C	0.0000
76	A	C	0.0000
77	V	C	0.0000
78	A	C	-0.7405
79	Q	C	0.0000
80	K	C	-1.7255
81	T	C	0.0000
82	V	C	-1.0950
83	E	C	-2.5602
43	K	D	-3.4980
44	T	D	-3.3244
45	K	D	-3.2526
46	E	D	-2.0121
47	G	D	0.0000
48	V	D	0.0000
49	V	D	0.0000
50	H	D	-0.9431
51	G	D	-0.3894
52	V	D	0.4394
53	A	D	1.0247
54	T	D	1.3692
55	V	D	1.0325
56	A	D	-0.6571
57	E	D	-2.6964
58	K	D	-3.5791
59	T	D	0.0000
60	K	D	-4.1595
61	E	D	0.0000
62	Q	D	-2.6197
63	V	D	0.0000
64	T	D	-0.6370
65	N	D	0.0000
66	V	D	0.0000
67	G	D	0.0000
68	G	D	0.0000
69	A	D	0.0000
70	V	D	0.0000
71	V	D	0.0000
72	T	D	0.1476
73	G	D	0.2970
74	V	D	0.0000
75	T	D	0.0000
76	A	D	0.0000
77	V	D	0.0000
78	A	D	-0.4631
79	Q	D	0.0000
80	K	D	-1.5740
81	T	D	0.0000
82	V	D	-1.1308
83	E	D	-2.5677
43	K	F	-3.5214
44	T	F	-2.9084
45	K	F	-2.7376
46	E	F	0.0000
47	G	F	0.0000
48	V	F	-0.4609
49	V	F	0.0000
50	H	F	-1.2463
51	G	F	-0.8044
52	V	F	0.0000
53	A	F	0.3237
54	T	F	0.7682
55	V	F	1.0652
56	A	F	-0.5110
57	E	F	-2.1083
58	K	F	-2.9552
59	T	F	0.0000
60	K	F	-3.1967
61	E	F	0.0000
62	Q	F	-2.0115
63	V	F	0.0000
64	T	F	-0.4326
65	N	F	0.0000
66	V	F	0.0000
67	G	F	0.0000
68	G	F	0.0000
69	A	F	0.0000
70	V	F	0.0000
71	V	F	0.0000
72	T	F	-0.0719
73	G	F	0.0353
74	V	F	0.0000
75	T	F	0.0000
76	A	F	0.0000
77	V	F	0.0000
78	A	F	-0.6446
79	Q	F	0.0000
80	K	F	-1.8040
81	T	F	0.0000
82	V	F	-1.4556
83	E	F	-3.3320
43	K	G	-3.5642
44	T	G	-2.9996
45	K	G	-2.6024
46	E	G	0.0000
47	G	G	0.0000
48	V	G	0.0000
49	V	G	0.0000
50	H	G	-1.0811
51	G	G	-0.8215
52	V	G	0.0000
53	A	G	0.5159
54	T	G	0.8688
55	V	G	0.9576
56	A	G	-0.6680
57	E	G	-2.5313
58	K	G	-3.7206
59	T	G	0.0000
60	K	G	-3.8417
61	E	G	0.0000
62	Q	G	-1.9386
63	V	G	0.0000
64	T	G	-0.2916
65	N	G	0.0000
66	V	G	0.0000
67	G	G	0.0000
68	G	G	0.0000
69	A	G	0.0000
70	V	G	0.0000
71	V	G	0.0000
72	T	G	-0.0387
73	G	G	-0.0538
74	V	G	0.0000
75	T	G	0.2812
76	A	G	0.0000
77	V	G	0.5955
78	A	G	-0.3622
79	Q	G	0.0000
80	K	G	-1.7694
81	T	G	0.0000
82	V	G	-1.4308
83	E	G	-2.8713
43	K	H	-3.4850
44	T	H	-3.2117
45	K	H	-2.8377
46	E	H	0.0000
47	G	H	0.0000
48	V	H	0.0000
49	V	H	0.0000
50	H	H	-0.8996
51	G	H	-0.6871
52	V	H	0.0000
53	A	H	0.5048
54	T	H	0.8680
55	V	H	0.9455
56	A	H	-0.4833
57	E	H	-2.3473
58	K	H	-3.3437
59	T	H	0.0000
60	K	H	-3.4454
61	E	H	0.0000
62	Q	H	-1.9227
63	V	H	0.0000
64	T	H	-0.3271
65	N	H	0.0000
66	V	H	0.0000
67	G	H	0.0000
68	G	H	0.0000
69	A	H	0.0000
70	V	H	0.0000
71	V	H	0.0000
72	T	H	0.1045
73	G	H	-0.0459
74	V	H	0.0000
75	T	H	0.2430
76	A	H	0.0000
77	V	H	0.0000
78	A	H	-0.5592
79	Q	H	0.0000
80	K	H	-2.0416
81	T	H	0.0000
82	V	H	-1.6245
83	E	H	-2.9782
43	K	I	-2.7264
44	T	I	-2.9195
45	K	I	-3.0366
46	E	I	-2.4111
47	G	I	-1.1605
48	V	I	-0.5669
49	V	I	0.0866
50	H	I	-0.8941
51	G	I	-0.5377
52	V	I	0.1305
53	A	I	0.6383
54	T	I	0.9408
55	V	I	1.3682
56	A	I	-0.4233
57	E	I	-2.6935
58	K	I	-3.6746
59	T	I	-3.2483
60	K	I	-3.8886
61	E	I	-3.4139
62	Q	I	-2.2496
63	V	I	-0.4197
64	T	I	-0.0653
65	N	I	0.1145
66	V	I	0.3493
67	G	I	0.2712
68	G	I	0.4504
69	A	I	0.8684
70	V	I	1.3031
71	V	I	0.5994
72	T	I	0.1594
73	G	I	-0.3332
74	V	I	-0.1323
75	T	I	0.3054
76	A	I	0.8081
77	V	I	1.3615
78	A	I	-0.1171
79	Q	I	-1.4610
80	K	I	-2.1781
81	T	I	-1.5705
82	V	I	-0.6508
83	E	I	-2.1631
43	K	J	-2.9291
44	T	J	-3.0067
45	K	J	-3.2501
46	E	J	-2.6514
47	G	J	-1.3607
48	V	J	-0.4530
49	V	J	0.1912
50	H	J	-0.7997
51	G	J	-0.4709
52	V	J	0.1433
53	A	J	0.6055
54	T	J	0.8892
55	V	J	1.2494
56	A	J	-0.5528
57	E	J	-2.6874
58	K	J	-3.5463
59	T	J	-3.0076
60	K	J	-3.4724
61	E	J	-2.6875
62	Q	J	-2.0032
63	V	J	-0.2884
64	T	J	-0.0586
65	N	J	0.1877
66	V	J	0.5579
67	G	J	0.0080
68	G	J	0.1830
69	A	J	0.8209
70	V	J	1.4304
71	V	J	0.9479
72	T	J	0.3162
73	G	J	-0.1964
74	V	J	-0.0425
75	T	J	0.2847
76	A	J	0.7867
77	V	J	1.2450
78	A	J	-0.2941
79	Q	J	-1.6218
80	K	J	-2.2678
81	T	J	-1.6928
82	V	J	-0.6305
83	E	J	-2.1265

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	-1.136	2.0067
4.5	-1.1846	2.0067
5.0	-1.2415	2.0067
5.5	-1.2799	2.0067
6.0	-1.2709	2.0067
6.5	-1.2017	2.0067
7.0	-1.083	2.0067
7.5	-0.936	2.0067
8.0	-0.7774	2.0067
8.5	-0.6155	2.0067
9.0	-0.4547	2.0067