Project name: 8b0ca54b4a68fa9

Chain sequence(s)	A: WKGSALEGPGGDGSYKFARDVTRLGWIAIHSLVSAEKVRANSSYINIATCRLSLERDKHAQVIMEAIAEGIKKFWGTRLLRIQPVVGTKDNLTAVKMEDA
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                                          (00:02:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8b0ca54b4a68fa9/tmp/folded.pdb                (00:02:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:26)

• Minimal score value: -3.6233
• Maximal score value: 1.3691
• Average score: -1.1718
• Total score value: -117.1807

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	W	A	0.1674
2	K	A	-1.3874
3	G	A	-0.7712
4	S	A	-0.8315
5	A	A	-1.0672
6	L	A	-0.5072
7	E	A	-1.7106
8	G	A	-0.6762
9	P	A	-1.2395
10	G	A	-1.5146
11	G	A	-1.7080
12	D	A	-2.2976
13	G	A	-1.1930
14	S	A	-1.3533
15	Y	A	-0.8392
16	K	A	-1.9799
17	F	A	-1.1385
18	A	A	-1.6917
19	R	A	-3.1048
20	D	A	-2.9784
21	V	A	0.0000
22	T	A	-1.7888
23	R	A	-2.3075
24	L	A	-0.8258
25	G	A	-0.3200
26	W	A	0.0098
27	I	A	0.3622
28	A	A	0.0000
29	I	A	0.6522
30	H	A	-0.1945
31	S	A	-0.1490
32	L	A	0.0000
33	V	A	-0.0065
34	S	A	-0.6682
35	A	A	0.0000
36	E	A	-2.2086
37	K	A	-2.1030
38	V	A	-0.7249
39	R	A	-2.2459
40	A	A	-1.7054
41	N	A	-1.6152
42	S	A	-0.9404
43	S	A	-1.1721
44	Y	A	-0.2474
45	I	A	0.0000
46	N	A	-0.8377
47	I	A	-0.2255
48	A	A	-0.5053
49	T	A	-1.1469
50	C	A	0.0000
51	R	A	-2.4340
52	L	A	-2.0489
53	S	A	-2.5749
54	L	A	-1.8036
55	E	A	-3.3214
56	R	A	-3.6233
57	D	A	-3.2059
58	K	A	-2.8979
59	H	A	-1.8245
60	A	A	0.0000
61	Q	A	-1.8789
62	V	A	0.0007
63	I	A	0.0000
64	M	A	0.0000
65	E	A	-1.8907
66	A	A	-1.0968
67	I	A	0.0000
68	A	A	-1.5394
69	E	A	-2.4826
70	G	A	-1.5426
71	I	A	0.0000
72	K	A	-2.2327
73	K	A	-2.2611
74	F	A	0.1808
75	W	A	-0.3006
76	G	A	-0.9879
77	T	A	-1.0242
78	R	A	-2.3598
79	L	A	-0.7542
80	L	A	-1.8914
81	R	A	-2.5929
82	I	A	-1.4474
83	Q	A	-1.5208
84	P	A	0.0212
85	V	A	0.8736
86	V	A	1.3691
87	G	A	-0.2620
88	T	A	-1.1585
89	K	A	-2.8430
90	D	A	-3.1114
91	N	A	-1.9457
92	L	A	-0.6957
93	T	A	-0.4996
94	A	A	-0.1341
95	V	A	0.0000
96	K	A	-1.6041
97	M	A	0.0000
98	E	A	-2.8278
99	D	A	-2.8334
100	A	A	-1.4356

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	-1.3168	1.6517
4.5	-1.4135	1.5531
5.0	-1.5286	1.5826
5.5	-1.6392	1.665
6.0	-1.7227	1.8156
6.5	-1.7638	2.0222
7.0	-1.7624	2.2571
7.5	-1.7318	2.5026
8.0	-1.6847	2.7512
8.5	-1.6253	2.9989
9.0	-1.5522	3.2407