Project name: 4a7590a115298f5

Chain sequence(s)	A: MQNIFLANAADVGGSFSKHWELFSEMEGENQMKLANRSSEVEYKNGQEYVMLESASNTHSYKLDVWRYKHVNFVEFSLVPWPSLDTGMQVAATMRMSAERGNVAKGYKLHG
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/4a7590a115298f5/tmp/folded.pdb                (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)

• Minimal score value: -3.2696
• Maximal score value: 1.1594
• Average score: -0.9999
• Total score value: -110.9875

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	-0.1396
2	Q	A	-1.1344
3	N	A	-1.0895
4	I	A	0.2440
5	F	A	0.8139
6	L	A	0.7878
7	A	A	0.4293
8	N	A	-0.4798
9	A	A	-0.6616
10	A	A	-1.4837
11	D	A	-1.5901
12	V	A	0.5840
13	G	A	-0.1172
14	G	A	-0.4519
15	S	A	-0.0854
16	F	A	0.5731
17	S	A	-0.5906
18	K	A	-1.7664
19	H	A	-0.7681
20	W	A	-0.6254
21	E	A	-2.0184
22	L	A	-0.9078
23	F	A	-0.9157
24	S	A	-1.8912
25	E	A	-2.4890
26	M	A	-2.1858
27	E	A	-3.0021
28	G	A	-2.7356
29	E	A	-3.1817
30	N	A	-3.2571
31	Q	A	-3.2696
32	M	A	-2.0614
33	K	A	-2.3487
34	L	A	-1.3926
35	A	A	-1.9686
36	N	A	-2.6162
37	R	A	-3.0429
38	S	A	-1.9329
39	S	A	-1.5103
40	E	A	-1.7439
41	V	A	-0.0858
42	E	A	-0.8771
43	Y	A	-0.4011
44	K	A	-1.6369
45	N	A	-2.0203
46	G	A	-1.4849
47	Q	A	-1.4043
48	E	A	-1.0253
49	Y	A	-0.2267
50	V	A	0.0814
51	M	A	-0.4546
52	L	A	-0.7061
53	E	A	-2.2525
54	S	A	-1.4220
55	A	A	-1.2111
56	S	A	-1.6453
57	N	A	-1.6899
58	T	A	-0.9809
59	H	A	-0.9003
60	S	A	-0.8708
61	Y	A	-0.0995
62	K	A	-0.1769
63	L	A	0.3086
64	D	A	0.0000
65	V	A	0.5922
66	W	A	-0.1201
67	R	A	-0.9321
68	Y	A	-0.9660
69	K	A	-2.2427
70	H	A	-1.5971
71	V	A	-0.5681
72	N	A	-1.2782
73	F	A	-0.8807
74	V	A	-0.0643
75	E	A	-0.6427
76	F	A	0.1493
77	S	A	0.3711
78	L	A	0.7177
79	V	A	1.1594
80	P	A	0.3091
81	W	A	0.3098
82	P	A	-0.3704
83	S	A	-0.5508
84	L	A	-0.7519
85	D	A	-1.6978
86	T	A	-1.0213
87	G	A	-0.9149
88	M	A	-0.2673
89	Q	A	-0.5868
90	V	A	0.0000
91	A	A	0.1966
92	A	A	0.0172
93	T	A	-0.3255
94	M	A	-0.6199
95	R	A	-1.7533
96	M	A	-0.9963
97	S	A	-1.4584
98	A	A	-1.9270
99	E	A	-3.0036
100	R	A	-3.2345
101	G	A	-2.0726
102	N	A	-1.7924
103	V	A	-0.0141
104	A	A	-0.5524
105	K	A	-1.6467
106	G	A	-1.0006
107	Y	A	-0.7593
108	K	A	-1.9159
109	L	A	-0.9940
110	H	A	-1.2902
111	G	A	-0.7946

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	-0.823	2.4596
4.5	-0.916	2.4596
5.0	-1.0351	2.4596
5.5	-1.1523	2.4596
6.0	-1.2381	2.4596
6.5	-1.2738	2.4596
7.0	-1.2614	2.4596
7.5	-1.2186	2.4596
8.0	-1.162	2.4596
8.5	-1.0991	2.4595
9.0	-1.0311	2.4594