Project name: 703f95078bfec2f

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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/703f95078bfec2f/tmp/folded.pdb                (00:03:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:41)

• Minimal score value: -3.9674
• Maximal score value: 1.284
• Average score: -1.2572
• Total score value: -125.7158

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	0.1672
2	K	A	-1.3869
3	G	A	-0.8359
4	S	A	-0.8381
5	A	A	-1.0923
6	L	A	-0.5509
7	E	A	-1.7217
8	G	A	-0.7729
9	P	A	-1.2461
10	G	A	-1.5288
11	G	A	-1.7263
12	D	A	-2.3184
13	G	A	-1.1704
14	S	A	-1.3069
15	Y	A	-0.8733
16	K	A	-1.9033
17	F	A	-0.8887
18	A	A	-1.6028
19	R	A	-3.0851
20	D	A	-2.9006
21	V	A	0.0000
22	T	A	-1.8310
23	R	A	-2.3208
24	L	A	-0.8075
25	G	A	-0.4266
26	W	A	-0.2948
27	I	A	0.4777
28	A	A	0.0000
29	I	A	0.5967
30	H	A	-0.1980
31	S	A	-0.1574
32	L	A	0.0000
33	V	A	-0.0719
34	S	A	-0.7012
35	A	A	0.0000
36	E	A	-2.3202
37	K	A	-2.2394
38	V	A	-0.9764
39	R	A	-2.3657
40	A	A	-1.7630
41	N	A	-1.6489
42	S	A	-0.9626
43	S	A	-1.1166
44	Y	A	-0.2271
45	I	A	0.0000
46	N	A	-0.8698
47	I	A	-0.1701
48	A	A	-0.4849
49	T	A	-1.2399
50	C	A	-0.9564
51	R	A	-2.4718
52	L	A	-2.1657
53	S	A	-2.7330
54	L	A	-2.1784
55	E	A	-3.4917
56	R	A	-3.9449
57	D	A	-3.9674
58	K	A	-3.4051
59	H	A	-2.4030
60	A	A	0.0000
61	Q	A	-2.3687
62	V	A	-0.9951
63	I	A	0.0000
64	M	A	0.0000
65	E	A	-2.1695
66	A	A	-1.3133
67	I	A	0.0000
68	A	A	-1.6780
69	E	A	-2.4942
70	G	A	-1.5358
71	I	A	0.0000
72	K	A	-2.3072
73	K	A	-2.2590
74	F	A	0.1965
75	W	A	-0.3126
76	G	A	-0.9938
77	T	A	-1.0580
78	R	A	-2.4253
79	L	A	-0.8499
80	L	A	0.0000
81	R	A	-2.6608
82	I	A	-1.4937
83	Q	A	-1.5497
84	P	A	-0.0082
85	V	A	0.7501
86	V	A	1.2840
87	G	A	-0.3909
88	T	A	-1.2656
89	K	A	-2.9210
90	D	A	-3.2515
91	N	A	-2.2651
92	L	A	-0.8574
93	T	A	-0.6261
94	A	A	-0.1997
95	V	A	0.0000
96	K	A	-1.5936
97	M	A	-1.5704
98	E	A	-2.7942
99	D	A	-2.8540
100	A	A	-1.4651

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	-1.3657	1.6229
4.5	-1.4654	1.5495
5.0	-1.5855	1.5857
5.5	-1.7025	1.6719
6.0	-1.7933	1.8266
6.5	-1.8413	2.0357
7.0	-1.8461	2.2717
7.5	-1.8213	2.5176
8.0	-1.7803	2.7663
8.5	-1.7272	3.014
9.0	-1.6593	3.2553