Project name: a7d8d462180c166

Chain sequence(s)	A: MKGAEPESDRNKFKQYSDGKGMTRQASNLVAKARDRKQHCGDRQLTEMVPTERESVACRANMEPKSTESQKFGLENGRTVFSVAPANFTGVHGFFAPQFA
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a7d8d462180c166/tmp/folded.pdb                (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)

• Minimal score value: -5.0226
• Maximal score value: 3.3791
• Average score: -1.1395
• Total score value: -113.9487

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	0.1569
2	K	A	-1.4708
3	G	A	-1.0513
4	A	A	-1.4902
5	E	A	-2.3144
6	P	A	-2.2991
7	E	A	-3.4417
8	S	A	-2.6025
9	D	A	-3.0358
10	R	A	-3.8078
11	N	A	-3.3035
12	K	A	-2.4176
13	F	A	-0.5698
14	K	A	-2.6187
15	Q	A	-2.3525
16	Y	A	-0.6293
17	S	A	-1.5039
18	D	A	-2.9228
19	G	A	-2.0902
20	K	A	-2.5668
21	G	A	-1.5461
22	M	A	-0.9852
23	T	A	-1.4160
24	R	A	-2.3874
25	Q	A	-1.8727
26	A	A	-0.6039
27	S	A	-0.9635
28	N	A	-1.4478
29	L	A	0.0662
30	V	A	-0.5351
31	A	A	-1.6245
32	K	A	-2.3111
33	A	A	-2.5611
34	R	A	-4.1232
35	D	A	-4.3955
36	R	A	-4.6626
37	K	A	-5.0226
38	Q	A	-4.3285
39	H	A	-3.3594
40	C	A	-2.1818
41	G	A	-2.6638
42	D	A	-3.4240
43	R	A	-3.1475
44	Q	A	-2.0691
45	L	A	-0.0071
46	T	A	-0.3712
47	E	A	-0.8944
48	M	A	0.8844
49	V	A	1.3969
50	P	A	-0.6816
51	T	A	-1.5762
52	E	A	-2.6154
53	R	A	-3.3097
54	E	A	-2.6783
55	S	A	-1.2149
56	V	A	0.0974
57	A	A	-0.0788
58	C	A	-0.0197
59	R	A	-1.1887
60	A	A	-0.9762
61	N	A	-1.5981
62	M	A	-0.9659
63	E	A	-2.1747
64	P	A	-2.0909
65	K	A	-2.4103
66	S	A	-1.6338
67	T	A	-1.6829
68	E	A	-2.4934
69	S	A	-1.8354
70	Q	A	-2.1319
71	K	A	-1.7034
72	F	A	1.1801
73	G	A	0.2472
74	L	A	0.6372
75	E	A	-1.8056
76	N	A	-2.3803
77	G	A	-1.8704
78	R	A	-1.7064
79	T	A	0.2199
80	V	A	2.3824
81	F	A	3.3791
82	S	A	2.1763
83	V	A	2.3501
84	A	A	1.0575
85	P	A	-0.1923
86	A	A	0.3340
87	N	A	-0.6004
88	F	A	1.3025
89	T	A	0.2399
90	G	A	0.4593
91	V	A	1.2696
92	H	A	0.4744
93	G	A	0.9910
94	F	A	2.5078
95	F	A	2.5081
96	A	A	1.4161
97	P	A	0.8790
98	Q	A	0.3607
99	F	A	1.5016
100	A	A	0.5851

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	-0.7914	6.5259
4.5	-0.8814	6.5282
5.0	-0.9967	6.5348
5.5	-1.1135	6.5509
6.0	-1.2019	6.5798
6.5	-1.2398	6.6133
7.0	-1.2287	6.638
7.5	-1.1866	6.6503
8.0	-1.1287	6.6549
8.5	-1.0613	6.6565
9.0	-0.9847	6.657