Project name: 5db3244a0643594

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSRPVSHHSNNAGGGTSSNYHHGSSAQNTSAQQDSEETE
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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5db3244a0643594/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:59)

• Minimal score value: -3.6135
• Maximal score value: 1.2876
• Average score: -0.9291
• Total score value: -94.7716

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	M	A	0.3189
2	A	A	-0.5280
3	K	A	-1.6665
4	G	A	-1.4095
5	Q	A	-1.8454
6	S	A	-1.3743
7	L	A	-0.4951
8	Q	A	-1.4780
9	D	A	-2.2156
10	P	A	-1.4148
11	F	A	-0.7084
12	L	A	0.0000
13	N	A	-2.3258
14	A	A	0.0000
15	L	A	0.0000
16	R	A	-3.3303
17	R	A	-3.5686
18	E	A	-2.7060
19	R	A	-3.6135
20	V	A	0.0000
21	P	A	-1.5835
22	V	A	0.0000
23	S	A	-0.3489
24	I	A	0.0000
25	Y	A	0.8543
26	L	A	1.0728
27	V	A	1.2876
28	N	A	-0.1239
29	G	A	0.2562
30	I	A	1.2039
31	K	A	-0.2402
32	L	A	-0.5735
33	Q	A	-1.6202
34	G	A	-1.6962
35	Q	A	-2.6411
36	I	A	0.0000
37	E	A	-2.9766
38	S	A	-1.6389
39	F	A	-1.0126
40	D	A	-1.7558
41	Q	A	-1.4295
42	F	A	0.8993
43	V	A	0.0000
44	I	A	0.0000
45	L	A	-0.2885
46	L	A	0.0000
47	K	A	-1.5383
48	N	A	-1.1740
49	T	A	0.1884
50	V	A	1.2282
51	S	A	-0.0987
52	Q	A	0.1567
53	M	A	1.1743
54	V	A	0.0000
55	Y	A	0.9861
56	K	A	0.1352
57	H	A	-0.1402
58	A	A	0.3831
59	I	A	0.6523
60	S	A	0.5575
61	T	A	0.6290
62	V	A	0.6101
63	V	A	0.6406
64	P	A	-0.2948
65	S	A	-0.7269
66	R	A	-1.1553
67	P	A	-0.7183
68	V	A	-0.5928
69	S	A	-0.7581
70	H	A	-1.2800
71	H	A	-1.7195
72	S	A	-1.6366
73	N	A	-2.2125
74	N	A	-2.1647
75	A	A	-1.3784
76	G	A	-1.3690
77	G	A	-1.1547
78	G	A	-0.8992
79	T	A	-0.7719
80	S	A	-0.6596
81	S	A	-0.8563
82	N	A	-1.2271
83	Y	A	-0.1724
84	H	A	-1.3985
85	H	A	-1.6363
86	G	A	-1.2141
87	S	A	-1.0681
88	S	A	-1.0139
89	A	A	-1.0658
90	Q	A	-1.9078
91	N	A	-1.9453
92	T	A	-1.2345
93	S	A	-0.9211
94	A	A	-1.2145
95	Q	A	-2.2499
96	Q	A	-2.8700
97	D	A	-3.1633
98	S	A	-2.7841
99	E	A	-3.3517
100	E	A	-3.1608
101	T	A	-2.2674
102	E	A	-2.2305

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	-0.9316	3.3201
4.5	-0.9845	3.1993
5.0	-1.0512	3.0815
5.5	-1.116	2.9794
6.0	-1.1629	2.8997
6.5	-1.1874	2.8306
7.0	-1.1972	2.7538
7.5	-1.2001	2.6686
8.0	-1.1986	2.5911
8.5	-1.1918	2.5411
9.0	-1.1776	2.5249