Project name: 88rk1noca

Chain sequence(s)	B: SYKWVKLKTLEIPASLPLEERLALVLEAADEALEKAKELNAKALQILVRDARPPEDSRRINETVLKHIKEKAPDLPVTIYTALGPEAERTVVEIYALIEE
Selected Chain(s)	B
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 B 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                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/464c44c6ceaa392/tmp/folded.pdb                (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)

• Minimal score value: -4.265
• Maximal score value: 0.7702
• Average score: -1.3239
• Total score value: -132.3918

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	S	B	-1.1445
2	Y	B	-0.9880
3	K	B	-0.8619
4	W	B	-0.1530
5	V	B	-0.1720
6	K	B	-1.4793
7	L	B	0.0000
8	K	B	-1.4327
9	T	B	-0.8590
10	L	B	-0.9325
11	E	B	-1.8641
12	I	B	0.0000
13	P	B	-1.2700
14	A	B	-1.6336
15	S	B	-0.7757
16	L	B	-0.4165
17	P	B	-0.8748
18	L	B	-1.3549
19	E	B	-2.1427
20	E	B	-1.7408
21	R	B	0.0000
22	L	B	-1.0740
23	A	B	-0.8699
24	L	B	-0.7526
25	V	B	0.0000
26	L	B	-0.8709
27	E	B	-2.1395
28	A	B	0.0000
29	A	B	0.0000
30	D	B	-2.9637
31	E	B	-3.5998
32	A	B	0.0000
33	L	B	0.0000
34	E	B	-4.2650
35	K	B	-3.9432
36	A	B	0.0000
37	K	B	-3.9567
38	E	B	-3.5085
39	L	B	-2.0661
40	N	B	-2.9933
41	A	B	-2.1115
42	K	B	-2.2721
43	A	B	-0.9975
44	L	B	0.0000
45	Q	B	-0.1002
46	I	B	0.0000
47	L	B	0.0000
48	V	B	0.0000
49	R	B	-0.9588
50	D	B	0.0000
51	A	B	0.0000
52	R	B	-2.6614
53	P	B	-2.1224
54	P	B	-2.2590
55	E	B	-3.4613
56	D	B	0.0000
57	S	B	0.0000
58	R	B	-4.1188
59	R	B	-3.7977
60	I	B	0.0000
61	N	B	-2.4007
62	E	B	-3.2568
63	T	B	-2.0350
64	V	B	0.0000
65	L	B	-1.4494
66	K	B	-3.0473
67	H	B	-2.4812
68	I	B	0.0000
69	K	B	-3.2524
70	E	B	-3.7978
71	K	B	-3.5092
72	A	B	-2.6785
73	P	B	-2.6581
74	D	B	-2.6329
75	L	B	-1.7677
76	P	B	-1.0444
77	V	B	-0.3274
78	T	B	0.2937
79	I	B	0.3231
80	Y	B	0.2916
81	T	B	0.0890
82	A	B	0.5592
83	L	B	0.7702
84	G	B	-0.3487
85	P	B	-1.0012
86	E	B	-2.0440
87	A	B	-2.0268
88	E	B	-2.8892
89	R	B	-2.6870
90	T	B	0.0000
91	V	B	-1.2990
92	V	B	0.0000
93	E	B	0.0000
94	I	B	0.0000
95	Y	B	-0.4381
96	A	B	0.0000
97	L	B	-0.8457
98	I	B	-1.3789
99	E	B	-2.8089
100	E	B	-2.6524

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	-1.0931	1.4745
4.5	-1.2237	1.4422
5.0	-1.3964	1.4005
5.5	-1.578	1.3562
6.0	-1.7275	1.3163
6.5	-1.8078	1.2874
7.0	-1.8075	1.2719
7.5	-1.7473	1.2655
8.0	-1.6557	1.2633
8.5	-1.5495	1.2626
9.0	-1.4354	1.3343