Project name: c22d4f2cb5c2a27

Chain sequence(s)	A: MYFGKILVYSIFSVITLGGVVVNSEEAPTKKPAEKEDKWPAKWCDKQCTETKIFANACKKSKKKSIDCICSSHFAEKLGKCRGDGCGQHYKSSHWPSQIEPLLEDCSNGRYHEGPL
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	A: MYFGKILVYSIFSVITLGGVVVNSEEAPTKKPAEK EDKWPAKWCDKQCTETKIFANACKKSKKKSIDCICSSHFAEKLGKCRGDGCGQHYKSSHWPSQIEPLLEDCSNGRYHEGPL; (Red indicates removed residues)
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:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:30)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:30)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c22d4f2cb5c2a27/tmp/folded.pdb                (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)

• Minimal score value: -3.7542
• Maximal score value: 1.0698
• Average score: -1.5184
• Total score value: -122.993

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
36	E	A	-3.5721
37	D	A	-3.6984
38	K	A	-3.4032
39	W	A	-1.8721
40	P	A	-1.1219
41	A	A	-1.5256
42	K	A	-2.2752
43	W	A	-1.5084
44	C	A	0.0000
45	D	A	-2.3740
46	K	A	-3.0676
47	Q	A	-2.5534
48	C	A	0.0000
49	T	A	-1.3806
50	E	A	-1.8567
51	T	A	0.0000
52	K	A	-0.4352
53	I	A	1.0698
54	F	A	0.3972
55	A	A	0.0000
56	N	A	-0.7358
57	A	A	-0.4627
58	C	A	0.0000
59	K	A	-2.4724
60	K	A	-3.1441
61	S	A	-3.0603
62	K	A	-3.7542
63	K	A	-3.7115
64	K	A	-3.2259
65	S	A	-2.1674
66	I	A	-1.4276
67	D	A	-1.9409
68	C	A	-0.9886
69	I	A	0.0000
70	C	A	0.0000
71	S	A	-1.3747
72	S	A	-1.3390
73	H	A	-1.0764
74	F	A	0.0000
75	A	A	-1.4129
76	E	A	-2.2713
77	K	A	-2.3291
78	L	A	-1.7673
79	G	A	-2.0435
80	K	A	-2.3841
81	C	A	0.0000
82	R	A	-2.0429
83	G	A	-2.4613
84	D	A	-3.1120
85	G	A	0.0000
86	C	A	0.0000
87	G	A	-2.4324
88	Q	A	-2.4908
89	H	A	-2.0597
90	Y	A	0.0000
91	K	A	-2.6087
92	S	A	-1.6339
93	S	A	-1.4572
94	H	A	-1.5670
95	W	A	0.0000
96	P	A	-1.3127
97	S	A	-1.0643
98	Q	A	-0.9994
99	I	A	0.0000
100	E	A	-1.2421
101	P	A	-1.3617
102	L	A	0.0000
103	L	A	-1.3661
104	E	A	-2.8326
105	D	A	-2.4288
106	C	A	0.0000
107	S	A	-2.0064
108	N	A	-2.4995
109	G	A	-2.0622
110	R	A	-2.5471
111	Y	A	-1.5747
112	H	A	-2.3508
113	E	A	-2.3316
114	G	A	-1.2950
115	P	A	-0.3385
116	L	A	0.7535

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	-1.7031	2.3235
4.5	-1.7909	2.2499
5.0	-1.8975	2.1327
5.5	-1.9922	1.9962
6.0	-2.0418	1.8771
6.5	-2.0283	1.8094
7.0	-1.959	1.8107
7.5	-1.8543	1.872
8.0	-1.7309	1.9675
8.5	-1.5958	2.0767
9.0	-1.4486	2.1899