Project name: 339

Chain sequence(s)	A: ALAAQLADLQDEISALLYQTDYLLKQPNLSAAAKAQLLAIKAQLEALDQQAYELEDVADDAEKQAKIEALAAQKAALEAQLLAIAEAEGLALPQIETLAE
Selected Chain(s)	A
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 A 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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/728f26255620e5b/tmp/folded.pdb                (00:02:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:26)

• Minimal score value: -3.4914
• Maximal score value: 0.8353
• Average score: -1.0046
• Total score value: -100.4606

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	A	A	-0.0050
2	L	A	-0.7811
3	A	A	-0.8006
4	A	A	-0.6145
5	Q	A	-1.5878
6	L	A	0.0000
7	A	A	-1.7616
8	D	A	-3.0901
9	L	A	0.0000
10	Q	A	-2.3933
11	D	A	-3.4914
12	E	A	-3.2018
13	I	A	0.0000
14	S	A	-1.6399
15	A	A	-0.6593
16	L	A	0.0000
17	L	A	-0.6499
18	Y	A	0.6118
19	Q	A	0.1046
20	T	A	0.0000
21	D	A	-0.2441
22	Y	A	-0.1330
23	L	A	0.0000
24	L	A	0.0000
25	K	A	-2.0845
26	Q	A	-1.5769
27	P	A	-1.4080
28	N	A	-1.7435
29	L	A	-1.2497
30	S	A	-0.6636
31	A	A	-0.4406
32	A	A	-0.3356
33	A	A	0.0000
34	K	A	-0.8257
35	A	A	-0.2575
36	Q	A	-0.6430
37	L	A	0.0000
38	L	A	0.5595
39	A	A	-0.1321
40	I	A	0.0000
41	K	A	-0.6000
42	A	A	-0.7449
43	Q	A	-1.1868
44	L	A	0.0000
45	E	A	-2.6038
46	A	A	-1.6474
47	L	A	0.0000
48	D	A	-2.3633
49	Q	A	-1.9722
50	Q	A	-1.9289
51	A	A	0.0000
52	Y	A	-0.9144
53	E	A	-2.4097
54	L	A	0.0000
55	E	A	-2.7323
56	D	A	-2.9227
57	V	A	-2.5366
58	A	A	-2.0958
59	D	A	-3.2590
60	D	A	-3.1912
61	A	A	-2.2390
62	E	A	-2.7970
63	K	A	-2.9913
64	Q	A	-2.3601
65	A	A	-1.8854
66	K	A	-2.0494
67	I	A	0.0000
68	E	A	-2.3102
69	A	A	-1.3073
70	L	A	0.0000
71	A	A	-1.2171
72	A	A	-0.8623
73	Q	A	-1.0086
74	K	A	-1.2630
75	A	A	-0.7602
76	A	A	-0.5514
77	L	A	-0.7560
78	E	A	-1.2411
79	A	A	-0.4911
80	Q	A	-0.9400
81	L	A	0.0000
82	L	A	-0.3854
83	A	A	-0.7701
84	I	A	0.0000
85	A	A	0.0000
86	E	A	-1.9447
87	A	A	-1.1194
88	E	A	-1.3687
89	G	A	-1.3554
90	L	A	-0.6774
91	A	A	-0.3047
92	L	A	0.2281
93	P	A	0.0215
94	Q	A	-0.6400
95	I	A	0.7361
96	E	A	-0.7317
97	T	A	0.0295
98	L	A	0.8353
99	A	A	-0.3224
100	E	A	-1.4135

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	0.1598	2.4509
4.5	0.0204	2.3241
5.0	-0.1661	2.1367
5.5	-0.3717	1.9196
6.0	-0.5673	1.7069
6.5	-0.7294	1.5329
7.0	-0.8454	1.424
7.5	-0.9218	1.4503
8.0	-0.974	1.5428
8.5	-1.0101	1.6377
9.0	-1.0285	1.7346