Project name: 809eb1f0404502

Chain sequence(s)	A: EPIKKIKLPGEEGKEELEKKINELLLEILKKFLEELKEKPESKVIKIKPLKLDIEKDELAKILLKLFEEEVKKLLGDKKYKFEIVEGSKDEIKEIKITEE
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                                          (00:07:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/809eb1f0404502/tmp/folded.pdb                 (00:07:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:39)

• Minimal score value: -5.0366
• Maximal score value: 0.0
• Average score: -2.4144
• Total score value: -241.445

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	E	A	-2.2893
2	P	A	-2.1629
3	I	A	-1.9246
4	K	A	-3.0343
5	K	A	-3.4594
6	I	A	0.0000
7	K	A	-2.6718
8	L	A	-2.3088
9	P	A	-2.2412
10	G	A	-2.3268
11	E	A	-3.5573
12	E	A	-3.8770
13	G	A	0.0000
14	K	A	-4.8767
15	E	A	-5.0366
16	E	A	-4.5760
17	L	A	0.0000
18	E	A	-4.5876
19	K	A	-4.9088
20	K	A	-3.7614
21	I	A	-2.6379
22	N	A	-3.0822
23	E	A	-3.1568
24	L	A	0.0000
25	L	A	0.0000
26	L	A	-1.2020
27	E	A	-2.0057
28	I	A	0.0000
29	L	A	0.0000
30	K	A	-2.8679
31	K	A	-3.2111
32	F	A	0.0000
33	L	A	-2.8087
34	E	A	-4.4423
35	E	A	-4.4425
36	L	A	-3.5941
37	K	A	-4.3285
38	E	A	-4.4973
39	K	A	-4.1120
40	P	A	-3.4016
41	E	A	-3.0813
42	S	A	-2.4692
43	K	A	-2.0207
44	V	A	-0.3449
45	I	A	0.0000
46	K	A	-2.1297
47	I	A	0.0000
48	K	A	-2.7134
49	P	A	-2.2571
50	L	A	0.0000
51	K	A	-3.1304
52	L	A	0.0000
53	D	A	-3.8781
54	I	A	0.0000
55	E	A	-4.3547
56	K	A	-4.9333
57	D	A	-3.9573
58	E	A	-3.4107
59	L	A	0.0000
60	A	A	-2.6277
61	K	A	-2.8487
62	I	A	-1.5263
63	L	A	0.0000
64	L	A	-1.5812
65	K	A	-2.7089
66	L	A	-2.1304
67	F	A	0.0000
68	E	A	-3.7710
69	E	A	-3.9000
70	E	A	-2.7329
71	V	A	0.0000
72	K	A	-4.3285
73	K	A	-3.2006
74	L	A	-1.1751
75	L	A	-1.6909
76	G	A	-2.7368
77	D	A	-3.6729
78	K	A	-4.2758
79	K	A	-4.2963
80	Y	A	-3.6738
81	K	A	-3.0123
82	F	A	-1.2559
83	E	A	-1.5008
84	I	A	-1.0855
85	V	A	-1.3230
86	E	A	-2.8747
87	G	A	-2.3268
88	S	A	-2.3273
89	K	A	-3.7470
90	D	A	-4.5185
91	E	A	-3.3533
92	I	A	0.0000
93	K	A	-2.6629
94	E	A	-2.2727
95	I	A	0.0000
96	K	A	-1.3818
97	I	A	0.0000
98	T	A	-1.9257
99	E	A	-3.2835
100	E	A	-3.6436

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	-2.7032	0.0
4.5	-2.9018	0.0
5.0	-3.1529	0.0
5.5	-3.3914	0.0
6.0	-3.54	0.0
6.5	-3.5427	0.0
7.0	-3.3986	0.0
7.5	-3.1543	0.0
8.0	-2.8597	0.0
8.5	-2.5413	0.2031
9.0	-2.2093	0.5486