Project name: d2eebeaa06a034e

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERVPVSIYLVNGIKLQGQIESFDQFVILLKNTVSQMVYKHAISTVVPSRPVSHHSNNASGGTSSNYHHGSSAQNTSAQQDSEETE
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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d2eebeaa06a034e/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:59)

• Minimal score value: -3.5146
• Maximal score value: 1.2554
• Average score: -0.8609
• Total score value: -87.8108

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	0.4532
2	A	A	-0.4064
3	K	A	-1.5737
4	G	A	-1.1696
5	Q	A	-1.1311
6	S	A	-1.0428
7	L	A	-0.3000
8	Q	A	-0.9450
9	D	A	-1.3197
10	P	A	-0.9974
11	F	A	-0.4230
12	L	A	0.0000
13	N	A	-2.1676
14	A	A	0.0000
15	L	A	0.0000
16	R	A	-3.1980
17	R	A	-3.4867
18	E	A	-2.6154
19	R	A	-3.5146
20	V	A	0.0000
21	P	A	-1.6214
22	V	A	0.0000
23	S	A	-0.2967
24	I	A	0.0000
25	Y	A	0.8904
26	L	A	1.0546
27	V	A	1.2554
28	N	A	-0.1457
29	G	A	0.2050
30	I	A	1.0783
31	K	A	-0.4649
32	L	A	-0.7282
33	Q	A	-1.6856
34	G	A	-1.8635
35	Q	A	-2.6885
36	I	A	0.0000
37	E	A	-2.7006
38	S	A	-1.3729
39	F	A	-0.5643
40	D	A	-1.1017
41	Q	A	-0.9558
42	F	A	1.0256
43	V	A	0.0000
44	I	A	0.0000
45	L	A	-0.2935
46	L	A	0.0000
47	K	A	-1.8039
48	N	A	-1.6931
49	T	A	-0.1006
50	V	A	0.9359
51	S	A	-0.1826
52	Q	A	-0.0163
53	M	A	0.6902
54	V	A	0.0000
55	Y	A	1.0162
56	K	A	0.3946
57	H	A	-0.1251
58	A	A	0.4051
59	I	A	0.6582
60	S	A	0.6002
61	T	A	0.6759
62	V	A	0.6961
63	V	A	0.8062
64	P	A	-0.2348
65	S	A	-0.7019
66	R	A	-1.1656
67	P	A	-0.6929
68	V	A	-0.5348
69	S	A	-0.6591
70	H	A	-1.0521
71	H	A	-1.6317
72	S	A	-1.4708
73	N	A	-2.1360
74	N	A	-2.0724
75	A	A	-1.2358
76	S	A	-1.0962
77	G	A	-1.0300
78	G	A	-0.8384
79	T	A	-0.7295
80	S	A	-0.6715
81	S	A	-0.8067
82	N	A	-1.1891
83	Y	A	-0.1603
84	H	A	-1.3638
85	H	A	-1.6180
86	G	A	-1.2173
87	S	A	-0.9088
88	S	A	-0.9603
89	A	A	-1.0121
90	Q	A	-1.8842
91	N	A	-1.9450
92	T	A	-1.0745
93	S	A	-0.8532
94	A	A	-1.0554
95	Q	A	-2.2915
96	Q	A	-2.6839
97	D	A	-3.1841
98	S	A	-2.8214
99	E	A	-3.2993
100	E	A	-3.2184
101	T	A	-2.2389
102	E	A	-2.2163

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	-0.9313	3.3778
4.5	-0.9793	3.2944
5.0	-1.0356	3.2163
5.5	-1.0847	3.1554
6.0	-1.112	3.1161
6.5	-1.1153	3.0842
7.0	-1.1047	3.0418
7.5	-1.0896	2.989
8.0	-1.0725	2.9394
8.5	-1.0518	2.9082
9.0	-1.0254	2.9006