Project name: 23b62a80eb229e8

Chain sequence(s)	A: MEDQKKPPTTEQEVKEVKNDDLESIKTPYLDYDNLEDYKMKGYGAQGHQEPKLGMGGGATDAPTPSGGLGRGGGAASTDLSSTDAINRQGVP
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23b62a80eb229e8/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -3.9091
• Maximal score value: 0.9165
• Average score: -1.2813
• Total score value: -117.8813

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	-0.4182
2	E	A	-2.6894
3	D	A	-3.6601
4	Q	A	-3.7369
5	K	A	-3.9091
6	K	A	-3.2831
7	P	A	-1.7986
8	P	A	-1.3190
9	T	A	-1.2833
10	T	A	-1.7313
11	E	A	-2.7702
12	Q	A	-2.7432
13	E	A	-2.9111
14	V	A	-0.9127
15	K	A	-2.1306
16	E	A	-2.0469
17	V	A	-0.6149
18	K	A	-2.5789
19	N	A	-2.3313
20	D	A	-3.2460
21	D	A	-2.7033
22	L	A	-1.0469
23	E	A	-1.8851
24	S	A	-1.3123
25	I	A	0.5842
26	K	A	-1.3599
27	T	A	-0.1128
28	P	A	-0.0337
29	Y	A	0.8711
30	L	A	0.0116
31	D	A	-1.7719
32	Y	A	-1.4158
33	D	A	-2.3720
34	N	A	-2.0677
35	L	A	0.2321
36	E	A	-1.8661
37	D	A	-1.6126
38	Y	A	-0.4138
39	K	A	-0.8020
40	M	A	-0.8952
41	K	A	-2.1000
42	G	A	-0.8874
43	Y	A	0.3770
44	G	A	-0.8686
45	A	A	-1.0157
46	Q	A	-2.0401
47	G	A	-2.2700
48	H	A	-2.7335
49	Q	A	-3.1538
50	E	A	-3.0768
51	P	A	-1.8976
52	K	A	-1.6377
53	L	A	0.3676
54	G	A	0.1035
55	M	A	0.3525
56	G	A	-0.3907
57	G	A	-0.7881
58	G	A	-0.8179
59	A	A	-0.8320
60	T	A	-1.1632
61	D	A	-1.9146
62	A	A	-1.0022
63	P	A	-0.7957
64	T	A	-0.7834
65	P	A	-0.6446
66	S	A	-0.5991
67	G	A	-0.7037
68	G	A	-0.8253
69	L	A	0.2884
70	G	A	-1.0894
71	R	A	-2.1784
72	G	A	-1.6175
73	G	A	-1.2913
74	G	A	-1.0134
75	A	A	-0.4023
76	A	A	-0.3822
77	S	A	-0.6172
78	T	A	-0.6084
79	D	A	-1.2319
80	L	A	0.2713
81	S	A	-0.5832
82	S	A	-0.2905
83	T	A	-0.5412
84	D	A	-1.7369
85	A	A	-0.9771
86	I	A	0.1854
87	N	A	-1.9658
88	R	A	-2.6505
89	Q	A	-1.9621
90	G	A	-0.9055
91	V	A	0.9165
92	P	A	0.3299

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	-0.3433	2.567
4.5	-0.5217	2.4735
5.0	-0.7265	2.4039
5.5	-0.924	2.4039
6.0	-1.0812	2.4039
6.5	-1.1784	2.4039
7.0	-1.2232	2.4039
7.5	-1.2367	2.4039
8.0	-1.2307	2.4039
8.5	-1.2031	2.4039
9.0	-1.1476	2.4412