Project name: 16t

Chain sequence(s)	A: ISKADLVAKLSALESKYASSLPDLSSLFGYMKSKAEDPAITAAELTTLNELADLEEAHAAKLEALLAASPSLADLFSTPFTPASAAKLAELQQEIAALLA
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                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/972f9530fe09792/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)

• Minimal score value: -2.9101
• Maximal score value: 2.237
• Average score: -0.5649
• Total score value: -56.4943

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	I	A	1.3575
2	S	A	-0.0008
3	K	A	-1.1178
4	A	A	-1.0363
5	D	A	-1.5326
6	L	A	0.0000
7	V	A	-1.1000
8	A	A	-0.9249
9	K	A	-1.3061
10	L	A	0.0000
11	S	A	-1.0178
12	A	A	-0.9495
13	L	A	0.0000
14	E	A	-1.5920
15	S	A	-1.5201
16	K	A	-2.1518
17	Y	A	0.0000
18	A	A	-0.9402
19	S	A	-0.7227
20	S	A	-0.5722
21	L	A	0.0000
22	P	A	-0.5385
23	D	A	-0.2147
24	L	A	-0.3916
25	S	A	0.0000
26	S	A	-0.0507
27	L	A	0.2020
28	F	A	0.0000
29	G	A	-0.3188
30	Y	A	-0.1656
31	M	A	0.0000
32	K	A	-1.5008
33	S	A	-1.6429
34	K	A	-2.2212
35	A	A	0.0000
36	E	A	-2.9101
37	D	A	-2.6357
38	P	A	-1.4167
39	A	A	-0.8474
40	I	A	-1.0706
41	T	A	-0.5298
42	A	A	-0.1138
43	A	A	-0.5520
44	E	A	-1.5372
45	L	A	-0.8311
46	T	A	-0.6633
47	T	A	-1.2923
48	L	A	0.0000
49	N	A	-1.5443
50	E	A	-2.4054
51	L	A	-0.9868
52	A	A	0.0000
53	D	A	-2.4242
54	L	A	-0.8512
55	E	A	-1.3673
56	E	A	-2.0936
57	A	A	-1.4634
58	H	A	-1.8315
59	A	A	0.0000
60	A	A	-1.2351
61	K	A	-1.7794
62	L	A	-0.4994
63	E	A	-0.5903
64	A	A	0.0115
65	L	A	1.0652
66	L	A	0.0000
67	A	A	0.4450
68	A	A	0.4659
69	S	A	0.3918
70	P	A	-0.0785
71	S	A	0.1110
72	L	A	1.2135
73	A	A	0.2967
74	D	A	-0.6834
75	L	A	1.0844
76	F	A	0.4586
77	S	A	-0.1442
78	T	A	-0.1103
79	P	A	-0.0305
80	F	A	0.5908
81	T	A	0.1766
82	P	A	0.0703
83	A	A	0.0946
84	S	A	-0.3730
85	A	A	-0.0290
86	A	A	-0.5040
87	K	A	-1.1552
88	L	A	-0.0969
89	A	A	-1.1236
90	E	A	-2.5020
91	L	A	-1.2545
92	Q	A	-1.8256
93	Q	A	-2.2578
94	E	A	-1.7512
95	I	A	0.2144
96	A	A	0.1343
97	A	A	0.6030
98	L	A	1.9297
99	L	A	2.2370
100	A	A	1.2731

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	0.3111	3.6145
4.5	0.2005	3.5828
5.0	0.0601	3.533
5.5	-0.0896	3.473
6.0	-0.2263	3.4123
6.5	-0.3293	3.3605
7.0	-0.3872	3.326
7.5	-0.4065	3.3092
8.0	-0.4015	3.3027
8.5	-0.3793	3.3005
9.0	-0.3395	3.2998