Project name: 44e140dabe19c72

Chain sequence(s)	A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAE
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                                          (00:00:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/44e140dabe19c72/tmp/folded.pdb                (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)

• Minimal score value: -4.0336
• Maximal score value: 3.3735
• Average score: -0.0308
• Total score value: -2.7148

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	0.5921
2	R	A	-0.4788
3	F	A	1.3499
4	P	A	0.8937
5	S	A	1.4165
6	I	A	3.0086
7	F	A	3.0145
8	T	A	2.0618
9	A	A	2.3002
10	V	A	3.2765
11	L	A	3.3735
12	F	A	3.1829
13	A	A	1.5805
14	A	A	0.6534
15	S	A	0.1785
16	S	A	0.1590
17	A	A	0.6750
18	L	A	1.5048
19	A	A	1.0083
20	A	A	0.6395
21	P	A	0.4665
22	V	A	1.2403
23	N	A	-0.7963
24	T	A	-1.1044
25	T	A	-1.1419
26	T	A	-2.1447
27	E	A	-3.3884
28	D	A	-3.5860
29	E	A	-3.3689
30	T	A	-1.7276
31	A	A	-0.7188
32	Q	A	-0.5046
33	I	A	1.4350
34	P	A	0.1366
35	A	A	-0.0416
36	E	A	-0.9596
37	A	A	0.3793
38	V	A	1.4858
39	I	A	2.0339
40	G	A	1.2898
41	Y	A	1.1174
42	S	A	-0.6437
43	D	A	-2.1842
44	L	A	-1.5065
45	E	A	-2.6628
46	G	A	-1.7627
47	D	A	-1.7514
48	F	A	0.6486
49	D	A	0.3826
50	V	A	1.1066
51	A	A	1.5975
52	V	A	2.5114
53	L	A	2.2831
54	P	A	1.2367
55	F	A	0.5246
56	S	A	-1.2639
57	N	A	-2.0905
58	S	A	-1.4281
59	T	A	-1.4787
60	N	A	-2.3978
61	N	A	-1.9213
62	G	A	-0.0762
63	L	A	2.4614
64	L	A	2.7568
65	F	A	2.9848
66	I	A	2.1350
67	N	A	0.8656
68	T	A	1.1693
69	T	A	1.2840
70	I	A	2.2893
71	A	A	1.1867
72	S	A	0.4634
73	I	A	0.9678
74	A	A	0.1381
75	A	A	-0.6958
76	K	A	-2.4559
77	E	A	-2.8025
78	E	A	-3.0424
79	G	A	-1.4953
80	V	A	-0.8095
81	S	A	-0.7892
82	L	A	-0.0229
83	E	A	-2.6068
84	K	A	-3.5975
85	R	A	-4.0336
86	E	A	-3.8222
87	A	A	-2.3740
88	E	A	-2.4849

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	1.2666	5.9795
4.5	1.1567	5.9795
5.0	1.0104	5.9795
5.5	0.8518	5.9795
6.0	0.7051	5.9795
6.5	0.5918	5.9795
7.0	0.5215	5.9795
7.5	0.4846	5.9795
8.0	0.466	5.9795
8.5	0.4581	5.9795
9.0	0.46	5.9795