Project name: cf36ea88d319da2

Chain sequence(s)	A: MEKEKKTESEQGKVNLEGLPTEDSPYVKYKDLEDYKQQGYGTQGHQEPKTGRGAGATEAPTLSGAAFSSKSQATATGATNHK
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]                                                (00:00:06)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:06)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:06)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:06)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:07)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cf36ea88d319da2/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:25)

• Minimal score value: -4.3252
• Maximal score value: 1.4694
• Average score: -1.4076
• Total score value: -115.4215

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	-0.4953
2	E	A	-2.7710
3	K	A	-3.8679
4	E	A	-4.2622
5	K	A	-4.3252
6	K	A	-3.8897
7	T	A	-2.7928
8	E	A	-3.4272
9	S	A	-2.6658
10	E	A	-3.4568
11	Q	A	-2.7475
12	G	A	-1.9511
13	K	A	-1.7373
14	V	A	0.2507
15	N	A	-0.7701
16	L	A	0.3057
17	E	A	-1.2575
18	G	A	-0.6482
19	L	A	0.3073
20	P	A	-0.8488
21	T	A	-1.0335
22	E	A	-2.5643
23	D	A	-2.6157
24	S	A	-1.0515
25	P	A	-0.4478
26	Y	A	0.8912
27	V	A	-0.1013
28	K	A	-1.8219
29	Y	A	-1.1494
30	K	A	-1.9681
31	D	A	-1.5037
32	L	A	-0.2813
33	E	A	-2.1783
34	D	A	-1.9936
35	Y	A	-1.0733
36	K	A	-1.3065
37	Q	A	-1.9213
38	Q	A	-1.9543
39	G	A	-0.9199
40	Y	A	0.0656
41	G	A	-1.1721
42	T	A	-1.4041
43	Q	A	-2.1527
44	G	A	-2.2109
45	H	A	-2.7468
46	Q	A	-3.1569
47	E	A	-3.3072
48	P	A	-2.7533
49	K	A	-3.1036
50	T	A	-2.0881
51	G	A	-2.0325
52	R	A	-2.8328
53	G	A	-1.8425
54	A	A	-0.9362
55	G	A	-1.3290
56	A	A	-0.4913
57	T	A	-0.8699
58	E	A	-1.7517
59	A	A	-0.7220
60	P	A	-0.3746
61	T	A	0.1972
62	L	A	1.3700
63	S	A	0.4953
64	G	A	0.4093
65	A	A	0.5691
66	A	A	0.9327
67	F	A	1.4694
68	S	A	-0.0531
69	S	A	-0.8154
70	K	A	-1.8201
71	S	A	-1.4311
72	Q	A	-1.8055
73	A	A	-0.8658
74	T	A	-0.4663
75	A	A	-0.2794
76	T	A	-0.2756
77	G	A	-0.6361
78	A	A	-0.6818
79	T	A	-1.2684
80	N	A	-2.2611
81	H	A	-2.4375
82	K	A	-2.5095

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	-0.9271	3.1879
4.5	-1.0523	3.1894
5.0	-1.2005	3.1939
5.5	-1.3343	3.2072
6.0	-1.4132	3.2404
6.5	-1.4107	3.3045
7.0	-1.337	3.3965
7.5	-1.2243	3.5038
8.0	-1.0956	3.6171
8.5	-0.9591	3.7323
9.0	-0.8174	3.8473