Project name: 319

Chain sequence(s)	A: LKFIESSEIVKKDVYFGGSEEWQTKTCIKVTFVSPELRDKAMVLLYQEEDSIKSQFSLEDFFPDSEDDCVVYFVLKDSVPESELESIKSNLVAKIEGMLS
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                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/efb8d321190fdc5/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:21)

• Minimal score value: -3.3314
• Maximal score value: 1.0812
• Average score: -1.1433
• Total score value: -114.3282

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	L	A	0.5065
2	K	A	-1.0260
3	F	A	-0.2567
4	I	A	0.0000
5	E	A	-1.4944
6	S	A	-1.1601
7	S	A	-1.4308
8	E	A	-1.8897
9	I	A	-0.9520
10	V	A	-1.0264
11	K	A	-2.2440
12	K	A	-2.1542
13	D	A	-1.8518
14	V	A	-0.5269
15	Y	A	0.0386
16	F	A	-0.4084
17	G	A	-1.1135
18	G	A	-1.3351
19	S	A	-1.5396
20	E	A	-2.3631
21	E	A	-1.7140
22	W	A	-0.2164
23	Q	A	-0.9543
24	T	A	-1.3678
25	K	A	-1.9607
26	T	A	-1.6276
27	C	A	0.0000
28	I	A	0.0000
29	K	A	-1.2075
30	V	A	0.0000
31	T	A	-1.1276
32	F	A	0.0000
33	V	A	0.1613
34	S	A	-0.7409
35	P	A	-1.9149
36	E	A	-2.5795
37	L	A	-1.0416
38	R	A	0.0000
39	D	A	-2.1790
40	K	A	-1.3237
41	A	A	0.0000
42	M	A	0.0000
43	V	A	1.0812
44	L	A	0.4073
45	L	A	0.0000
46	Y	A	0.0198
47	Q	A	-1.2800
48	E	A	-2.2313
49	E	A	-2.2953
50	D	A	-2.9313
51	S	A	-2.1636
52	I	A	0.0000
53	K	A	-2.1775
54	S	A	-1.7357
55	Q	A	-1.8564
56	F	A	0.0000
57	S	A	-1.3176
58	L	A	0.0000
59	E	A	-2.2872
60	D	A	-1.4934
61	F	A	0.0000
62	F	A	0.1772
63	P	A	-1.1917
64	D	A	-1.7793
65	S	A	-1.8954
66	E	A	-3.0130
67	D	A	-3.0263
68	D	A	-3.3314
69	C	A	-1.9456
70	V	A	0.0000
71	V	A	0.0000
72	Y	A	0.0000
73	F	A	0.0000
74	V	A	0.0000
75	L	A	0.0000
76	K	A	-2.2143
77	D	A	-2.6158
78	S	A	-1.4497
79	V	A	-1.4170
80	P	A	-1.8026
81	E	A	-2.8445
82	S	A	-2.0997
83	E	A	-2.6044
84	L	A	-2.3304
85	E	A	-3.0076
86	S	A	-2.1618
87	I	A	-1.5360
88	K	A	-1.9897
89	S	A	-1.7985
90	N	A	-2.0623
91	L	A	0.0000
92	V	A	0.0000
93	A	A	-0.7907
94	K	A	-1.4504
95	I	A	0.0000
96	E	A	0.0000
97	G	A	-0.9070
98	M	A	-0.3644
99	L	A	0.0000
100	S	A	-0.5931

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	-0.6153	3.0803
4.5	-0.7702	2.9023
5.0	-0.9722	2.6437
5.5	-1.1941	2.3347
6.0	-1.4031	2.0192
6.5	-1.5684	1.7389
7.0	-1.6728	1.5293
7.5	-1.7237	1.3989
8.0	-1.7399	1.324
8.5	-1.7313	1.283
9.0	-1.6984	1.27