Project name: 90e88d05b8e15d7

Chain sequence(s)	A: KHSISDYTEAEFLEFVKKIARAEGATECDDNKLVREFERLTEHPDGSDLIYYPRDDREDSPEGIVKEIKEWRAANGKSGFKQ
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                                          (00:02:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/90e88d05b8e15d7/tmp/folded.pdb                (00:02:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:12)

• Minimal score value: -4.3036
• Maximal score value: 0.6354
• Average score: -1.7984
• Total score value: -147.471

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
4	K	A	-2.4233
5	H	A	-2.2140
6	S	A	-1.7123
7	I	A	0.0000
8	S	A	-1.6699
9	D	A	-2.1788
10	Y	A	-1.6925
11	T	A	-1.7374
12	E	A	-2.0859
13	A	A	-1.2122
14	E	A	-1.7932
15	F	A	0.0000
16	L	A	-1.8414
17	E	A	-2.5940
18	F	A	-1.6493
19	V	A	0.0000
20	K	A	-2.6041
21	K	A	-2.4416
22	I	A	0.0000
23	A	A	-1.6176
24	R	A	-2.6869
25	A	A	-2.3337
26	E	A	-2.6193
27	G	A	-1.9699
28	A	A	-0.7289
29	T	A	-1.4266
30	E	A	-2.3698
31	C	A	-1.2463
32	D	A	-1.9823
33	D	A	-2.7327
34	N	A	-2.9128
35	K	A	-3.2309
36	L	A	-2.3622
37	V	A	-2.1151
38	R	A	-3.3313
39	E	A	-2.7347
40	F	A	0.0000
41	E	A	-2.7791
42	R	A	-2.5809
43	L	A	0.0000
44	T	A	0.0000
45	E	A	-2.7654
46	H	A	0.0000
47	P	A	-1.7911
48	D	A	-2.4418
49	G	A	-2.0999
50	S	A	-1.0499
51	D	A	-1.1771
52	L	A	0.0000
53	I	A	0.0000
54	Y	A	0.6354
55	Y	A	0.1369
56	P	A	-2.1116
57	R	A	-3.6334
58	D	A	-4.1137
59	D	A	-3.9165
60	R	A	-3.7692
61	E	A	-4.3036
62	D	A	-3.5655
63	S	A	-2.2558
64	P	A	-2.4538
65	E	A	-3.1290
66	G	A	0.0000
67	I	A	0.0000
68	V	A	0.0000
69	K	A	-3.1025
70	E	A	-2.4354
71	I	A	0.0000
72	K	A	-2.8134
73	E	A	-2.9460
74	W	A	-1.9141
75	R	A	0.0000
76	A	A	-1.6266
77	A	A	-1.2430
78	N	A	-1.5397
79	G	A	-1.4099
80	K	A	-2.2329
81	S	A	-1.3625
82	G	A	-1.7329
83	F	A	-1.5502
84	K	A	-2.1827
85	Q	A	-1.9633

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	-1.5745	1.5472
4.5	-1.76	1.2701
5.0	-1.9815	0.9586
5.5	-2.2022	0.8065
6.0	-2.3849	0.6522
6.5	-2.5004	0.4975
7.0	-2.5458	0.3433
7.5	-2.5441	0.1913
8.0	-2.5167	0.046
8.5	-2.4697	0.0
9.0	-2.401	0.0