Project name: 76ea7155e372e6a

Chain sequence(s)	A: SRATKKSEGDEKWDKINFWLYWILADLNKFGSIHTVKTACLYATDCLPTSVVMGRAGQIREASKCKGLEMQPGVLCPFVYGDFVNHYVEVAQDLALPEYE
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:03:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/76ea7155e372e6a/tmp/folded.pdb                (00:03:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:59)

• Minimal score value: -4.4481
• Maximal score value: 2.3932
• Average score: -0.8054
• Total score value: -80.5423

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	A	-1.1028
2	R	A	-2.2491
3	A	A	-1.7495
4	T	A	-2.2807
5	K	A	-3.5578
6	K	A	-4.1107
7	S	A	-3.1354
8	E	A	-3.7259
9	G	A	-2.7824
10	D	A	-3.9638
11	E	A	-4.4481
12	K	A	-2.8480
13	W	A	-1.8578
14	D	A	-3.1898
15	K	A	-2.1855
16	I	A	-0.6417
17	N	A	-0.7996
18	F	A	1.1516
19	W	A	1.1597
20	L	A	1.0149
21	Y	A	1.9027
22	W	A	1.6479
23	I	A	0.8074
24	L	A	0.0000
25	A	A	0.0653
26	D	A	0.0000
27	L	A	-0.0567
28	N	A	-1.3618
29	K	A	-1.3962
30	F	A	0.5307
31	G	A	-0.3150
32	S	A	-0.1442
33	I	A	0.2746
34	H	A	-0.8540
35	T	A	-0.2939
36	V	A	0.0000
37	K	A	-0.5112
38	T	A	0.1517
39	A	A	0.0000
40	C	A	0.6299
41	L	A	1.5134
42	Y	A	1.4026
43	A	A	0.7117
44	T	A	0.5451
45	D	A	-0.5196
46	C	A	0.3688
47	L	A	0.3713
48	P	A	0.0362
49	T	A	-0.1106
50	S	A	-0.0714
51	V	A	-0.0190
52	V	A	-0.1408
53	M	A	-0.0140
54	G	A	-1.2634
55	R	A	-2.5104
56	A	A	-1.4027
57	G	A	-2.2033
58	Q	A	-3.1104
59	I	A	-2.0221
60	R	A	-3.7889
61	E	A	-3.6988
62	A	A	-2.3663
63	S	A	0.0000
64	K	A	-3.4546
65	C	A	-1.7565
66	K	A	-2.3869
67	G	A	-1.9497
68	L	A	-1.8594
69	E	A	-2.6863
70	M	A	-1.5372
71	Q	A	-1.1822
72	P	A	-0.6423
73	G	A	0.3707
74	V	A	1.8642
75	L	A	2.3932
76	C	A	0.0000
77	P	A	1.1918
78	F	A	1.6795
79	V	A	1.3854
80	Y	A	0.9424
81	G	A	0.1071
82	D	A	-1.0517
83	F	A	1.0191
84	V	A	0.3914
85	N	A	-1.4993
86	H	A	-1.4793
87	Y	A	-0.2237
88	V	A	-0.7294
89	E	A	-2.2503
90	V	A	-0.7020
91	A	A	0.0000
92	Q	A	-1.9015
93	D	A	-1.7537
94	L	A	0.1990
95	A	A	-0.2445
96	L	A	0.1085
97	P	A	-0.6008
98	E	A	-1.6675
99	Y	A	-0.4311
100	E	A	-1.6869

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	-0.0564	5.6859
4.5	-0.1772	5.5719
5.0	-0.3233	5.4466
5.5	-0.4654	5.3171
6.0	-0.5762	5.1864
6.5	-0.6359	5.0555
7.0	-0.6448	4.9253
7.5	-0.6203	4.7978
8.0	-0.5783	4.678
8.5	-0.5236	4.5771
9.0	-0.453	4.509