Project name: test-sequence

Chain sequence(s)	A: MEFGLSWVFLVALFRGVQCLNFRAPPVIPNVPFLWAWNAPSEFCLGKFDEPLDMSLFSFIGSPRINATGQGVTIFYVDRLGYYPYI
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/427dc6881372f50/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)

• Minimal score value: -2.4636
• Maximal score value: 4.3097
• Average score: 0.9225
• Total score value: 79.3361

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	0.8376
2	E	A	-0.0215
3	F	A	1.9496
4	G	A	1.7813
5	L	A	2.8852
6	S	A	2.5382
7	W	A	3.4445
8	V	A	3.9354
9	F	A	4.3097
10	L	A	3.6062
11	V	A	2.6865
12	A	A	2.2924
13	L	A	2.8632
14	F	A	2.4088
15	R	A	-0.2467
16	G	A	0.2654
17	V	A	1.5531
18	Q	A	0.0456
19	C	A	1.2349
20	L	A	1.4912
21	N	A	-0.1574
22	F	A	0.9572
23	R	A	-1.1764
24	A	A	-0.5074
25	P	A	-0.3440
26	P	A	0.5923
27	V	A	2.0501
28	I	A	1.3669
29	P	A	-0.0870
30	N	A	-0.6197
31	V	A	0.8793
32	P	A	0.9676
33	F	A	2.4287
34	L	A	2.3790
35	W	A	2.1022
36	A	A	1.5145
37	W	A	1.1167
38	N	A	0.0702
39	A	A	-0.3910
40	P	A	-0.4721
41	S	A	0.1603
42	E	A	-0.2229
43	F	A	1.5221
44	C	A	0.9798
45	L	A	0.0342
46	G	A	-1.0963
47	K	A	-1.6260
48	F	A	-0.2156
49	D	A	-1.6950
50	E	A	-2.4636
51	P	A	-1.2914
52	L	A	-1.0927
53	D	A	-1.4693
54	M	A	0.1875
55	S	A	0.4218
56	L	A	1.7576
57	F	A	1.7168
58	S	A	1.5894
59	F	A	1.2949
60	I	A	1.4010
61	G	A	0.0000
62	S	A	0.0000
63	P	A	0.3211
64	R	A	-0.3516
65	I	A	1.2499
66	N	A	-0.6425
67	A	A	-0.5301
68	T	A	-0.5654
69	G	A	-0.8777
70	Q	A	-0.5224
71	G	A	-0.2220
72	V	A	0.3653
73	T	A	0.7091
74	I	A	2.3396
75	F	A	3.2957
76	Y	A	2.9256
77	V	A	2.7183
78	D	A	0.1854
79	R	A	1.2197
80	L	A	2.2993
81	G	A	1.1820
82	Y	A	2.0152
83	Y	A	2.4548
84	P	A	1.9354
85	Y	A	2.8157
86	I	A	2.5928

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	2.7006	7.6646
4.5	2.6301	7.6646
5.0	2.546	7.6646
5.5	2.4595	7.6646
6.0	2.3801	7.6646
6.5	2.315	7.6646
7.0	2.2657	7.6646
7.5	2.2281	7.6646
8.0	2.1987	7.6646
8.5	2.1777	7.6646
9.0	2.1668	7.6646