Project name: 88e382ef19b4cc

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERVPVSVYLVNGIKLQGTIESFDQFVVLLRNTVSQMVYKHAISTVVPARNVRVGPGGGYVQSNEGNQAEDDDVEQ
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                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/88e382ef19b4cc/tmp/folded.pdb                 (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:56)

• Minimal score value: -3.9514
• Maximal score value: 1.3782
• Average score: -0.8602
• Total score value: -79.1353

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	0.3664
2	A	A	-0.7323
3	K	A	-1.7825
4	G	A	-1.4832
5	Q	A	-1.8601
6	S	A	-0.9120
7	L	A	0.1794
8	Q	A	-0.8036
9	D	A	-1.0503
10	P	A	-0.4722
11	F	A	-0.0060
12	L	A	0.0000
13	N	A	-1.5300
14	A	A	0.0000
15	L	A	0.0000
16	R	A	-2.9179
17	R	A	-3.3587
18	E	A	-3.6078
19	R	A	-3.7661
20	V	A	0.0000
21	P	A	-1.6599
22	V	A	0.0000
23	S	A	-0.3773
24	V	A	0.0000
25	Y	A	0.6379
26	L	A	0.9876
27	V	A	1.2098
28	N	A	-0.1817
29	G	A	0.1513
30	I	A	0.8502
31	K	A	-0.8306
32	L	A	-0.9379
33	Q	A	-1.8419
34	G	A	-1.7293
35	T	A	-2.3105
36	I	A	0.0000
37	E	A	-1.9789
38	S	A	-0.7844
39	F	A	-0.1137
40	D	A	-0.6651
41	Q	A	-1.0838
42	F	A	0.5039
43	V	A	0.0000
44	V	A	0.0000
45	L	A	0.2546
46	L	A	0.0000
47	R	A	-1.7612
48	N	A	-1.7143
49	T	A	-0.2809
50	V	A	0.9642
51	S	A	-0.0957
52	Q	A	0.1398
53	M	A	1.1928
54	V	A	0.0000
55	Y	A	1.3782
56	K	A	0.4588
57	H	A	-0.1182
58	A	A	0.5549
59	I	A	0.7155
60	S	A	0.5803
61	T	A	0.5684
62	V	A	0.5724
63	V	A	0.4864
64	P	A	-0.5123
65	A	A	-0.7434
66	R	A	-2.0767
67	N	A	-2.1527
68	V	A	-1.7838
69	R	A	-1.7832
70	V	A	-0.2128
71	G	A	0.0000
72	P	A	-0.2495
73	G	A	-0.6673
74	G	A	-0.1521
75	G	A	-0.0805
76	Y	A	0.3352
77	V	A	0.6659
78	Q	A	-1.2381
79	S	A	-1.6930
80	N	A	-2.7180
81	E	A	-3.3526
82	G	A	-2.6901
83	N	A	-2.9433
84	Q	A	-2.8082
85	A	A	-2.5088
86	E	A	-3.9514
87	D	A	-3.9480
88	D	A	-3.7796
89	D	A	-3.0302
90	V	A	-1.0091
91	E	A	-2.1282
92	Q	A	-1.9283

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	-0.6246	1.8294
4.5	-0.6925	1.8294
5.0	-0.7819	1.8294
5.5	-0.8766	1.8294
6.0	-0.9612	1.8294
6.5	-1.0251	1.8294
7.0	-1.0662	1.8294
7.5	-1.0909	1.8294
8.0	-1.1066	1.8294
8.5	-1.1163	1.9479
9.0	-1.1195	2.1894