Project name: c0bc59aca7fd07f

Chain sequence(s)	A: TKYKLNITIEKTPDEVKVTIKQENIHPEIQEIIDKTIKEGEEKGWRSCVRESSGFTECRGYPDHRGEMEKLVKKLIEEIKKKFPNSKVEEEEEGNKKKITITIED
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 globular. Max 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                                          (00:04:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c0bc59aca7fd07f/tmp/folded.pdb                (00:04:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:12)

• Minimal score value: -5.0184
• Maximal score value: 0.0
• Average score: -1.9544
• Total score value: -205.2131

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	T	A	-2.1109
2	K	A	-3.3323
3	Y	A	-2.4232
4	K	A	-2.5018
5	L	A	0.0000
6	N	A	-1.5009
7	I	A	0.0000
8	T	A	-1.7992
9	I	A	0.0000
10	E	A	-1.9277
11	K	A	-1.7960
12	T	A	-1.5166
13	P	A	-1.5961
14	D	A	-2.4515
15	E	A	-2.4819
16	V	A	0.0000
17	K	A	-1.7656
18	V	A	0.0000
19	T	A	-0.7041
20	I	A	0.0000
21	K	A	-1.9333
22	Q	A	0.0000
23	E	A	-2.8516
24	N	A	-2.0708
25	I	A	-0.4023
26	H	A	-0.9689
27	P	A	-1.2791
28	E	A	-1.9576
29	I	A	0.0000
30	Q	A	-2.0027
31	E	A	-2.8916
32	I	A	-2.3160
33	I	A	0.0000
34	D	A	-2.6533
35	K	A	-3.0233
36	T	A	0.0000
37	I	A	0.0000
38	K	A	-3.7563
39	E	A	-3.3170
40	G	A	0.0000
41	E	A	-4.1918
42	E	A	-3.9377
43	K	A	-3.2018
44	G	A	-2.6684
45	W	A	0.0000
46	R	A	-2.8195
47	S	A	-1.5729
48	C	A	-1.1025
49	V	A	-0.2831
50	R	A	-2.2365
51	E	A	-2.6774
52	S	A	-1.3910
53	S	A	-1.4653
54	G	A	-1.5986
55	F	A	-1.3497
56	T	A	0.0000
57	E	A	-1.0614
58	C	A	0.0000
59	R	A	-1.9492
60	G	A	0.0000
61	Y	A	-1.4973
62	P	A	-1.9923
63	D	A	-2.4893
64	H	A	-2.3039
65	R	A	-2.5485
66	G	A	-2.4651
67	E	A	-3.0675
68	M	A	0.0000
69	E	A	-3.0610
70	K	A	-3.5146
71	L	A	0.0000
72	V	A	0.0000
73	K	A	-3.4658
74	K	A	-2.9644
75	L	A	0.0000
76	I	A	0.0000
77	E	A	-3.9038
78	E	A	-3.3506
79	I	A	0.0000
80	K	A	-3.8735
81	K	A	-3.8638
82	K	A	-3.2435
83	F	A	-3.0222
84	P	A	-2.5697
85	N	A	-2.9730
86	S	A	-2.8156
87	K	A	-2.8001
88	V	A	-2.1258
89	E	A	-3.3632
90	E	A	-4.2587
91	E	A	-5.0184
92	E	A	-4.8711
93	E	A	-4.0285
94	G	A	-2.3900
95	N	A	-2.2088
96	K	A	-3.2188
97	K	A	-3.7089
98	K	A	-3.7907
99	I	A	0.0000
100	T	A	-2.1660
101	I	A	0.0000
102	T	A	-2.3976
103	I	A	0.0000
104	E	A	-3.8290
105	D	A	-3.2137

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	-1.913	1.6766
4.5	-2.0583	1.4336
5.0	-2.2562	1.1529
5.5	-2.4663	0.8946
6.0	-2.6381	0.6821
6.5	-2.7247	0.5128
7.0	-2.709	0.4099
7.5	-2.616	0.3631
8.0	-2.482	0.3458
8.5	-2.3288	0.3399
9.0	-2.1641	0.5724