Project name: 25t

Chain sequence(s)	A: AALKTSILSAVASLTCEEMTALCEPFKVMEGDLQLTIPPSKFMAFYTLLVETLQLPCTPEQVQALFPTPLALILEAAKLC
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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b02a7660295c7dd/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)

• Minimal score value: -2.4449
• Maximal score value: 1.2262
• Average score: -0.4789
• Total score value: -38.3103

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	0.0945
2	A	A	0.1448
3	L	A	0.2191
4	K	A	-0.2497
5	T	A	-0.0975
6	S	A	-0.1058
7	I	A	0.0000
8	L	A	0.0265
9	S	A	0.0623
10	A	A	-0.2112
11	V	A	0.0000
12	A	A	0.3107
13	S	A	0.1061
14	L	A	-0.3712
15	T	A	-0.6256
16	C	A	-0.4905
17	E	A	-1.9843
18	E	A	-1.9250
19	M	A	-0.9131
20	T	A	-1.2999
21	A	A	-1.3016
22	L	A	0.0000
23	C	A	-1.2334
24	E	A	-2.4449
25	P	A	-1.5114
26	F	A	0.0000
27	K	A	-2.0817
28	V	A	-0.6487
29	M	A	-0.7185
30	E	A	-1.7507
31	G	A	-1.6802
32	D	A	-1.8342
33	L	A	-0.3076
34	Q	A	-1.1589
35	L	A	-0.3961
36	T	A	0.0790
37	I	A	-0.4919
38	P	A	-0.4118
39	P	A	-0.4482
40	S	A	-0.5066
41	K	A	-0.6022
42	F	A	0.0564
43	M	A	0.0445
44	A	A	0.1991
45	F	A	0.0000
46	Y	A	0.0000
47	T	A	-0.3838
48	L	A	-0.0450
49	L	A	0.0000
50	V	A	-1.0361
51	E	A	-1.9212
52	T	A	-1.0870
53	L	A	-0.7382
54	Q	A	-1.5966
55	L	A	-0.7390
56	P	A	-0.5890
57	C	A	-0.7479
58	T	A	-1.2553
59	P	A	-1.2411
60	E	A	-2.1697
61	Q	A	-1.7209
62	V	A	0.0000
63	Q	A	-1.0452
64	A	A	-0.7488
65	L	A	-0.2165
66	F	A	0.0000
67	P	A	-0.1419
68	T	A	0.2413
69	P	A	0.0000
70	L	A	1.1945
71	A	A	0.7959
72	L	A	0.0000
73	I	A	0.9739
74	L	A	1.2262
75	E	A	0.0196
76	A	A	0.0000
77	A	A	0.2223
78	K	A	-0.6430
79	L	A	0.8229
80	C	A	0.7187

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	0.3174	2.4474
4.5	0.2319	2.4474
5.0	0.1178	2.4474
5.5	-0.0034	2.4474
6.0	-0.1072	2.4474
6.5	-0.1715	2.4474
7.0	-0.1879	2.4474
7.5	-0.1685	2.4474
8.0	-0.131	2.4474
8.5	-0.0859	2.4474
9.0	-0.037	2.4474