Project name: ultimamente

Chain sequence(s)	A: GHVATAITNLRLANQHLLEAYKAYPDDAHIIQAGLLTSEALALALEGKLDEALAKAKQALAHAEEAQKAHPNAHLTAAIAHLKTAIAALEAAIAAKEAPPAVDTELVLAL
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/50d97afde5b8c7f/tmp/folded.pdb                (00:02:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:27)

• Minimal score value: -2.8828
• Maximal score value: 1.9098
• Average score: -0.6412
• Total score value: -70.5368

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	G	A	-0.8284
2	H	A	-1.2129
3	V	A	0.0000
4	A	A	-0.2948
5	T	A	-0.4166
6	A	A	0.0000
7	I	A	0.0000
8	T	A	0.0829
9	N	A	-0.4599
10	L	A	0.0000
11	R	A	0.3014
12	L	A	0.6551
13	A	A	0.0000
14	N	A	0.1049
15	Q	A	0.5269
16	H	A	0.0000
17	L	A	0.0000
18	L	A	0.6370
19	E	A	-0.8020
20	A	A	0.0000
21	Y	A	-0.2237
22	K	A	-1.4991
23	A	A	-0.7824
24	Y	A	-0.4080
25	P	A	-0.9199
26	D	A	-1.7973
27	D	A	-0.8192
28	A	A	-0.5561
29	H	A	-0.7792
30	I	A	0.0000
31	I	A	0.8647
32	Q	A	0.2889
33	A	A	0.0000
34	G	A	0.9121
35	L	A	1.1935
36	L	A	-0.1352
37	T	A	0.0000
38	S	A	-0.2516
39	E	A	-0.9540
40	A	A	0.0000
41	L	A	-0.3565
42	A	A	-0.7058
43	L	A	-1.5781
44	A	A	0.0000
45	L	A	-0.5551
46	E	A	-1.9244
47	G	A	-1.8086
48	K	A	-2.4716
49	L	A	-2.3491
50	D	A	-2.8762
51	E	A	-2.8828
52	A	A	0.0000
53	L	A	-1.8822
54	A	A	-1.6920
55	K	A	-1.7411
56	A	A	0.0000
57	K	A	-2.4455
58	Q	A	-1.8160
59	A	A	0.0000
60	L	A	-1.6020
61	A	A	-1.4832
62	H	A	-1.3942
63	A	A	0.0000
64	E	A	-2.3316
65	E	A	-2.5738
66	A	A	0.0000
67	Q	A	-2.2590
68	K	A	-2.6920
69	A	A	-1.5912
70	H	A	-1.2854
71	P	A	-1.4368
72	N	A	-0.8445
73	A	A	-0.4906
74	H	A	-0.3005
75	L	A	0.0000
76	T	A	-0.4892
77	A	A	-0.1619
78	A	A	0.0000
79	I	A	0.0000
80	A	A	-0.6338
81	H	A	-0.7548
82	L	A	0.0000
83	K	A	-1.9279
84	T	A	-0.9112
85	A	A	0.0000
86	I	A	0.0000
87	A	A	-1.0026
88	A	A	-0.9505
89	L	A	0.0000
90	E	A	-2.0374
91	A	A	-1.1402
92	A	A	0.0000
93	I	A	-1.2722
94	A	A	-0.7209
95	A	A	-1.0250
96	K	A	-1.8963
97	E	A	-1.3088
98	A	A	-0.7181
99	P	A	-0.9133
100	P	A	-0.5073
101	A	A	-0.1183
102	V	A	-0.4501
103	D	A	-1.6259
104	T	A	-1.0028
105	E	A	-1.3733
106	L	A	0.6351
107	V	A	1.9098
108	L	A	1.5643
109	A	A	1.4463
110	L	A	1.7922

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.2058	2.42
4.5	-0.2852	2.346
5.0	-0.3844	2.353
5.5	-0.4854	2.3615
6.0	-0.5681	2.368
6.5	-0.615	2.3713
7.0	-0.6198	2.3725
7.5	-0.5916	2.373
8.0	-0.5436	2.3731
8.5	-0.4822	2.3732
9.0	-0.4091	2.3732