Project name: fdf90d7d06c5a77

Chain sequence(s)	A: MADEKPKEGVKTENNDHINLKVAGQDGSVVQFKIKRHTPLSKLMKAYCERQGLSMRQIRFRFDGQPINETDTPAQLEMEDEDTIDVFQQQTGG
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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fdf90d7d06c5a77/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)

• Minimal score value: -3.9658
• Maximal score value: 0.2417
• Average score: -1.7518
• Total score value: -162.9196

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	-1.1246
2	A	A	-2.0098
3	D	A	-3.1585
4	E	A	-3.4830
5	K	A	-3.5022
6	P	A	-2.8431
7	K	A	-3.0859
8	E	A	-2.8162
9	G	A	-2.1803
10	V	A	-0.4407
11	K	A	-1.7854
12	T	A	-1.7795
13	E	A	-2.8022
14	N	A	-3.3247
15	N	A	-3.2611
16	D	A	-3.4933
17	H	A	-3.0039
18	I	A	0.0000
19	N	A	-3.0550
20	L	A	0.0000
21	K	A	-2.0269
22	V	A	0.0000
23	A	A	-0.7676
24	G	A	-1.5779
25	Q	A	-2.1970
26	D	A	-2.5195
27	G	A	-1.4435
28	S	A	0.0000
29	V	A	0.2417
30	V	A	-0.1433
31	Q	A	-1.6635
32	F	A	-1.7446
33	K	A	-2.5882
34	I	A	-2.0788
35	K	A	-2.3003
36	R	A	-2.8775
37	H	A	-1.6857
38	T	A	-1.0303
39	P	A	-1.3135
40	L	A	0.0000
41	S	A	-1.6833
42	K	A	-2.0786
43	L	A	0.0000
44	M	A	0.0000
45	K	A	-2.1807
46	A	A	-2.0134
47	Y	A	0.0000
48	C	A	0.0000
49	E	A	-3.1406
50	R	A	-3.0979
51	Q	A	-2.0798
52	G	A	-1.6739
53	L	A	-1.6687
54	S	A	-1.4529
55	M	A	-1.6929
56	R	A	-2.5925
57	Q	A	-2.4250
58	I	A	0.0000
59	R	A	-2.3567
60	F	A	0.0000
61	R	A	-2.4351
62	F	A	0.0000
63	D	A	-3.0132
64	G	A	-2.3231
65	Q	A	-2.4831
66	P	A	-1.9687
67	I	A	0.0000
68	N	A	-1.6257
69	E	A	-1.8268
70	T	A	-1.0217
71	D	A	-1.0402
72	T	A	-1.3325
73	P	A	0.0000
74	A	A	-1.6752
75	Q	A	-1.8232
76	L	A	-1.6338
77	E	A	-2.6743
78	M	A	0.0000
79	E	A	-3.0756
80	D	A	-3.9658
81	E	A	-3.8755
82	D	A	-3.0826
83	T	A	-2.0412
84	I	A	0.0000
85	D	A	-2.1690
86	V	A	0.0000
87	F	A	-1.6149
88	Q	A	-2.2408
89	Q	A	-2.4978
90	Q	A	-2.3732
91	T	A	-1.4371
92	G	A	-1.4918
93	G	A	-1.1750

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	-1.4426	0.6524
4.5	-1.5528	0.5776
5.0	-1.6929	0.4904
5.5	-1.8378	0.3969
6.0	-1.9568	0.3042
6.5	-2.0322	0.2178
7.0	-2.0661	0.1394
7.5	-2.0706	0.068
8.0	-2.0564	0.0056
8.5	-2.0275	0.0
9.0	-1.9837	0.0