Project name: 31b1ea473f3b039

Chain sequence(s)	A: MELKHSISDYTEAEFLQLVTTICNADTSSEEELVKLVTHFEEMTEHPSGSDLIYYPKEGDDDSPSGIVNTVKQWRAANGKSGFKQG
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/31b1ea473f3b039/tmp/folded.pdb                (00:02:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:12)

• Minimal score value: -3.7908
• Maximal score value: 0.5431
• Average score: -1.312
• Total score value: -112.8298

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	M	A	0.5431
2	E	A	-0.7983
3	L	A	0.3854
4	K	A	-0.6326
5	H	A	-1.4202
6	S	A	-1.4008
7	I	A	0.0000
8	S	A	-1.4698
9	D	A	-1.7055
10	Y	A	0.0000
11	T	A	-1.7137
12	E	A	-2.1866
13	A	A	-1.1409
14	E	A	-1.5510
15	F	A	0.0000
16	L	A	-0.8870
17	Q	A	-1.4085
18	L	A	-0.7197
19	V	A	0.0000
20	T	A	-0.9431
21	T	A	-1.0839
22	I	A	0.0000
23	C	A	-0.8252
24	N	A	-1.6981
25	A	A	-1.6917
26	D	A	-2.2076
27	T	A	-1.7595
28	S	A	-1.3367
29	S	A	-1.8340
30	E	A	-2.6744
31	E	A	-2.8105
32	E	A	-2.2407
33	L	A	-1.1119
34	V	A	-0.1383
35	K	A	-1.5530
36	L	A	-0.5425
37	V	A	0.0000
38	T	A	-0.8077
39	H	A	-0.8651
40	F	A	0.0000
41	E	A	-2.0435
42	E	A	-2.8278
43	M	A	-1.9172
44	T	A	0.0000
45	E	A	-2.8076
46	H	A	-1.5959
47	P	A	-1.3653
48	S	A	-1.0493
49	G	A	0.0000
50	S	A	-0.2898
51	D	A	-0.9436
52	L	A	-0.7196
53	I	A	0.0000
54	Y	A	0.4011
55	Y	A	0.2972
56	P	A	-1.9138
57	K	A	-3.2877
58	E	A	-3.4807
59	G	A	-2.7987
60	D	A	-3.2938
61	D	A	-3.7908
62	D	A	-3.1888
63	S	A	-1.5539
64	P	A	-1.0505
65	S	A	-1.1549
66	G	A	-1.7332
67	I	A	0.0000
68	V	A	0.0000
69	N	A	-1.9107
70	T	A	-1.7330
71	V	A	0.0000
72	K	A	-2.3219
73	Q	A	-2.1716
74	W	A	-1.4559
75	R	A	0.0000
76	A	A	-1.4992
77	A	A	-1.3258
78	N	A	-1.8935
79	G	A	-1.7268
80	K	A	-1.9575
81	S	A	-1.1564
82	G	A	-1.5046
83	F	A	-1.6119
84	K	A	-2.3663
85	Q	A	-2.2406
86	G	A	-1.6160

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	-0.7171	1.5608
4.5	-0.855	1.4034
5.0	-1.0321	1.2298
5.5	-1.2152	1.0593
6.0	-1.3718	0.8949
6.5	-1.4783	0.7439
7.0	-1.5315	0.627
7.5	-1.5478	0.563
8.0	-1.5448	0.5114
8.5	-1.5298	0.472
9.0	-1.5007	0.4516