Project name: 4bd10e9a3a4e02d

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERIPVSIYLVNGIKLQGQIESFDQFVILLKNTVNQMVYKHAISTVVPARPVSHHSGDRPASDRPAEKSEE
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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4bd10e9a3a4e02d/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)

• Minimal score value: -3.5265
• Maximal score value: 1.4475
• Average score: -0.934
• Total score value: -81.2605

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	0.4159
2	A	A	-0.5867
3	K	A	-1.5691
4	G	A	-1.2691
5	Q	A	-1.2205
6	S	A	-0.4583
7	L	A	0.3450
8	Q	A	-0.6727
9	D	A	-1.0340
10	P	A	-0.8500
11	F	A	-0.4653
12	L	A	0.0000
13	N	A	-2.1760
14	A	A	-1.8279
15	L	A	0.0000
16	R	A	-3.2108
17	R	A	-3.5265
18	E	A	-2.7288
19	R	A	-3.4497
20	I	A	0.0000
21	P	A	-1.4650
22	V	A	0.0000
23	S	A	-0.3600
24	I	A	0.0000
25	Y	A	0.6537
26	L	A	0.9945
27	V	A	1.2047
28	N	A	-0.1864
29	G	A	0.1275
30	I	A	0.9686
31	K	A	-0.6914
32	L	A	-0.7779
33	Q	A	-1.6679
34	G	A	-1.7238
35	Q	A	-2.5626
36	I	A	0.0000
37	E	A	-2.8120
38	S	A	-1.1494
39	F	A	-0.2133
40	D	A	-0.5131
41	Q	A	-0.8691
42	F	A	0.7215
43	V	A	0.0000
44	I	A	0.0000
45	L	A	-0.1606
46	L	A	0.0000
47	K	A	-1.7189
48	N	A	-1.2907
49	T	A	-0.0059
50	V	A	0.7109
51	N	A	-1.0252
52	Q	A	-0.1918
53	M	A	1.1115
54	V	A	0.0000
55	Y	A	1.4475
56	K	A	0.5227
57	H	A	-0.0928
58	A	A	0.5848
59	I	A	0.7015
60	S	A	0.5476
61	T	A	0.5913
62	V	A	0.6212
63	V	A	0.7959
64	P	A	-0.1308
65	A	A	-0.4742
66	R	A	-1.0942
67	P	A	-0.6996
68	V	A	-0.6056
69	S	A	-0.9004
70	H	A	-1.1614
71	H	A	-2.2549
72	S	A	-1.7029
73	G	A	-2.3684
74	D	A	-3.2292
75	R	A	-3.1591
76	P	A	-2.0045
77	A	A	-1.6508
78	S	A	-1.9522
79	D	A	-2.8838
80	R	A	-3.1400
81	P	A	-2.3454
82	A	A	-2.1543
83	E	A	-3.2040
84	K	A	-3.4305
85	S	A	-2.7930
86	E	A	-3.5020
87	E	A	-2.9624

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	-0.8778	2.1601
4.5	-0.9321	2.1258
5.0	-0.9997	2.0979
5.5	-1.0637	2.0863
6.0	-1.1078	2.0947
6.5	-1.1263	2.1101
7.0	-1.1233	2.1157
7.5	-1.1062	2.1098
8.0	-1.0802	2.1009
8.5	-1.0481	2.1265
9.0	-1.0089	2.3488