Project name: 2c3c0eeef3f3c74

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSRPVSHHSNTPSGGTSNYHHGNNPSAPQQPQQESDDAE
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2c3c0eeef3f3c74/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)

• Minimal score value: -3.5544
• Maximal score value: 1.2453
• Average score: -0.9062
• Total score value: -92.4285

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	0.4586
2	A	A	-0.5241
3	K	A	-1.5378
4	G	A	-1.1172
5	Q	A	-0.9580
6	S	A	-0.5734
7	L	A	0.1282
8	Q	A	-0.7034
9	D	A	-1.1165
10	P	A	-0.8756
11	F	A	-0.3410
12	L	A	0.0000
13	N	A	-2.1595
14	A	A	0.0000
15	L	A	0.0000
16	R	A	-3.1931
17	R	A	-3.4946
18	E	A	-2.6201
19	R	A	-3.5261
20	V	A	0.0000
21	P	A	-1.6618
22	V	A	0.0000
23	S	A	-0.4200
24	I	A	0.0000
25	Y	A	0.7402
26	L	A	0.9767
27	V	A	1.2453
28	N	A	-0.1323
29	G	A	0.2521
30	I	A	0.9482
31	K	A	-0.7696
32	L	A	-0.9137
33	Q	A	-1.8760
34	G	A	-1.9251
35	Q	A	-2.7143
36	I	A	0.0000
37	E	A	-2.7074
38	S	A	-1.3178
39	F	A	-0.4776
40	D	A	-0.9995
41	Q	A	-0.9096
42	F	A	1.0000
43	V	A	0.8687
44	I	A	0.0000
45	L	A	-0.1493
46	L	A	0.0000
47	K	A	-1.8152
48	N	A	-1.7291
49	T	A	-0.1057
50	V	A	1.0357
51	S	A	-0.1512
52	Q	A	0.0844
53	M	A	1.0068
54	V	A	0.0000
55	Y	A	0.9918
56	K	A	0.3825
57	H	A	-0.1530
58	A	A	0.3963
59	I	A	0.6241
60	S	A	0.6011
61	T	A	0.6325
62	V	A	0.6513
63	V	A	0.7969
64	P	A	-0.2556
65	S	A	-0.7316
66	R	A	-1.1991
67	P	A	-0.7132
68	V	A	-0.5671
69	S	A	-0.7102
70	H	A	-1.0624
71	H	A	-1.4706
72	S	A	-1.1911
73	N	A	-1.6953
74	T	A	-1.1762
75	P	A	-0.9255
76	S	A	-0.8560
77	G	A	-0.9072
78	G	A	-1.0107
79	T	A	-0.7161
80	S	A	-0.7986
81	N	A	-1.2464
82	Y	A	-0.1940
83	H	A	-1.5398
84	H	A	-1.9307
85	G	A	-1.9928
86	N	A	-2.5599
87	N	A	-2.3006
88	P	A	-1.3875
89	S	A	-1.0298
90	A	A	-0.8327
91	P	A	-1.2262
92	Q	A	-2.1456
93	Q	A	-2.4173
94	P	A	-2.3052
95	Q	A	-2.9104
96	Q	A	-3.1474
97	E	A	-3.5544
98	S	A	-2.8850
99	D	A	-3.3897
100	D	A	-3.2763
101	A	A	-2.1539
102	E	A	-2.1692

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	-0.7055	3.2038
4.5	-0.7546	3.1239
5.0	-0.8123	3.0483
5.5	-0.8634	2.9881
6.0	-0.8934	2.9503
6.5	-0.8994	2.924
7.0	-0.8919	2.8897
7.5	-0.8816	2.8443
8.0	-0.8707	2.8008
8.5	-0.8565	2.7742
9.0	-0.8362	2.7695