Project name: minib52

Chain sequence(s)	A: AKEAELSAILDEVAAELAAEPDPDEPQTIAVSTSFDEFKTAVLKAYASTLLTGLPVDEADFEAFVLEMARIRQFPLTAAQIDEVVADLKLLKAIYDASQA
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                                          (00:02:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/617f39476bb29f/tmp/folded.pdb                 (00:02:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:35)

• Minimal score value: -3.7825
• Maximal score value: 2.3395
• Average score: -1.0462
• Total score value: -104.6195

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	-1.6868
2	K	A	-2.8763
3	E	A	-2.9247
4	A	A	-2.1112
5	E	A	-3.0087
6	L	A	0.0000
7	S	A	-1.9030
8	A	A	-2.0350
9	I	A	-1.8083
10	L	A	0.0000
11	D	A	-3.0326
12	E	A	-3.0826
13	V	A	0.0000
14	A	A	-1.5018
15	A	A	-1.8844
16	E	A	-2.5666
17	L	A	-1.1807
18	A	A	-0.9518
19	A	A	-1.4395
20	E	A	-2.5217
21	P	A	-2.8057
22	D	A	-3.6499
23	P	A	-3.1298
24	D	A	-3.6440
25	E	A	-3.7825
26	P	A	-2.2355
27	Q	A	-1.6188
28	T	A	0.2841
29	I	A	2.3395
30	A	A	1.6686
31	V	A	1.8843
32	S	A	0.0000
33	T	A	-0.1155
34	S	A	-0.4766
35	F	A	-0.8500
36	D	A	-2.0375
37	E	A	-1.2732
38	F	A	0.0000
39	K	A	-1.1868
40	T	A	-1.1030
41	A	A	-0.3878
42	V	A	0.0000
43	L	A	0.0000
44	K	A	-1.2003
45	A	A	-0.3761
46	Y	A	0.0000
47	A	A	0.0000
48	S	A	-0.2833
49	T	A	0.4075
50	L	A	0.0000
51	L	A	0.5973
52	T	A	0.4167
53	G	A	0.3625
54	L	A	1.1404
55	P	A	-0.0992
56	V	A	-1.0710
57	D	A	-2.7779
58	E	A	-3.5015
59	A	A	-2.2788
60	D	A	-2.8092
61	F	A	0.0000
62	E	A	-2.3163
63	A	A	-1.4376
64	F	A	-1.5154
65	V	A	0.0000
66	L	A	-0.9341
67	E	A	-1.9654
68	M	A	-0.7209
69	A	A	0.0000
70	R	A	-1.8373
71	I	A	0.3157
72	R	A	0.0000
73	Q	A	-1.0276
74	F	A	-0.1568
75	P	A	-0.6511
76	L	A	-0.2799
77	T	A	-0.3760
78	A	A	-0.5563
79	A	A	-0.8852
80	Q	A	-1.0495
81	I	A	-1.2975
82	D	A	-2.5027
83	E	A	-2.0638
84	V	A	0.0000
85	V	A	0.0000
86	A	A	-1.3011
87	D	A	0.0000
88	L	A	0.0000
89	K	A	-1.3966
90	L	A	-0.9324
91	L	A	0.0000
92	K	A	-1.0727
93	A	A	-0.8937
94	I	A	-0.7087
95	Y	A	-0.9695
96	D	A	-1.5702
97	A	A	-0.9077
98	S	A	-1.0437
99	Q	A	-1.5964
100	A	A	-0.8604

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	0.2586	3.799
4.5	0.0896	3.799
5.0	-0.1328	3.799
5.5	-0.377	3.799
6.0	-0.611	3.799
6.5	-0.8087	3.799
7.0	-0.9569	3.799
7.5	-1.0627	3.799
8.0	-1.142	3.799
8.5	-1.2018	3.799
9.0	-1.2391	3.799