Project name: 382

Chain sequence(s)	A: SQQDQLDAFFSITSQFGDLLDQIEASAVLSDATKAQIADAVETVVAVPADLLGAAQLLQSKLNSVLAILQAAPASAEVSGFIAQTNALIAQTDALIASLS
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                                          (00:00:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a596674591c5042/tmp/folded.pdb                (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:56)

• Minimal score value: -3.5487
• Maximal score value: 2.8181
• Average score: -0.6696
• Total score value: -66.9633

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	-1.9672
2	Q	A	-2.5921
3	Q	A	-3.0698
4	D	A	-3.1733
5	Q	A	-1.8415
6	L	A	-1.2593
7	D	A	-2.0458
8	A	A	-0.9928
9	F	A	0.2005
10	F	A	1.0850
11	S	A	0.0621
12	I	A	0.0000
13	T	A	0.0003
14	S	A	-0.6158
15	Q	A	-1.5631
16	F	A	0.0000
17	G	A	-2.0244
18	D	A	-3.2473
19	L	A	0.0000
20	L	A	-2.1948
21	D	A	-3.5487
22	Q	A	-2.8187
23	I	A	0.0000
24	E	A	-3.1481
25	A	A	-1.4723
26	S	A	0.0000
27	A	A	-0.0292
28	V	A	0.7538
29	L	A	0.0000
30	S	A	-1.1413
31	D	A	-2.2060
32	A	A	-1.2550
33	T	A	-1.4820
34	K	A	-1.9510
35	A	A	-1.7945
36	Q	A	-2.2189
37	I	A	0.0000
38	A	A	-1.7926
39	D	A	-2.5071
40	A	A	-1.4185
41	V	A	-0.8344
42	E	A	-1.7189
43	T	A	-0.0011
44	V	A	2.4306
45	V	A	2.8181
46	A	A	2.3179
47	V	A	2.2833
48	P	A	0.4671
49	A	A	-0.3529
50	D	A	-1.3753
51	L	A	-0.5529
52	L	A	-0.1855
53	G	A	-0.2985
54	A	A	-0.1314
55	A	A	0.0000
56	Q	A	-0.8310
57	L	A	0.4591
58	L	A	-0.2428
59	Q	A	-1.0049
60	S	A	-0.5560
61	K	A	-0.3572
62	L	A	0.0000
63	N	A	-1.0380
64	S	A	-0.6868
65	V	A	0.0000
66	L	A	-0.5034
67	A	A	-0.3738
68	I	A	-0.4193
69	L	A	0.0000
70	Q	A	-1.0256
71	A	A	-0.4557
72	A	A	-0.3354
73	P	A	-0.3310
74	A	A	-0.2784
75	S	A	-0.1418
76	A	A	-0.1980
77	E	A	-0.3751
78	V	A	0.0000
79	S	A	-0.6589
80	G	A	-0.6912
81	F	A	0.0000
82	I	A	-0.4708
83	A	A	-0.5078
84	Q	A	-0.8035
85	T	A	0.0000
86	N	A	-1.0547
87	A	A	-0.7122
88	L	A	0.0000
89	I	A	-0.8574
90	A	A	-0.8060
91	Q	A	-1.0563
92	T	A	0.0000
93	D	A	-1.1337
94	A	A	-0.5617
95	L	A	0.0000
96	I	A	-0.2608
97	A	A	-0.1650
98	S	A	-0.1582
99	L	A	0.0091
100	S	A	0.0242

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	0.3218	3.8255
4.5	0.2184	3.678
5.0	0.0917	3.5095
5.5	-0.048	3.333
6.0	-0.1907	3.1537
6.5	-0.3293	2.9739
7.0	-0.4582	2.8327
7.5	-0.5743	2.8327
8.0	-0.6766	2.8327
8.5	-0.7616	2.8327
9.0	-0.8215	2.8327