Project name: bd5ea3492616876

Chain sequence(s)	A: PEVQVLHSSVCSTLGDDSVELLCVITGFSPPPVEVEWLVDGAPAHLVATMTRPQREAGSKTYMATSQTNVSREDWKAGKAFTCRVKHPATGGTAQGHARFCPEF
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 globular. Max 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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bd5ea3492616876/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:34)

• Minimal score value: -3.18
• Maximal score value: 1.5121
• Average score: -0.9174
• Total score value: -95.4067

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	P	A	-1.3779
2	E	A	-2.3111
3	V	A	0.0000
4	Q	A	-1.5683
5	V	A	0.0000
6	L	A	-0.1749
7	H	A	-1.0085
8	S	A	-0.6119
9	S	A	-0.5180
10	V	A	-0.1344
11	C	A	0.2147
12	S	A	-0.0402
13	T	A	0.3086
14	L	A	0.7235
15	G	A	-0.6236
16	D	A	-1.7714
17	D	A	-1.6319
18	S	A	-1.5898
19	V	A	0.0000
20	E	A	-1.3094
21	L	A	0.0000
22	L	A	-0.1378
23	C	A	0.0000
24	V	A	-0.0545
25	I	A	0.0000
26	T	A	-1.1220
27	G	A	-1.2957
28	F	A	0.0000
29	S	A	-0.8413
30	P	A	-0.8068
31	P	A	-1.0233
32	P	A	-0.9724
33	V	A	-1.0058
34	E	A	-2.0578
35	V	A	-1.1901
36	E	A	-1.5265
37	W	A	0.0000
38	L	A	0.0000
39	V	A	-1.4034
40	D	A	-2.2840
41	G	A	-1.4133
42	A	A	-0.8686
43	P	A	-0.9524
44	A	A	-0.5492
45	H	A	-0.5029
46	L	A	0.4490
47	V	A	1.5121
48	A	A	0.6096
49	T	A	0.1563
50	M	A	-0.0226
51	T	A	-0.9500
52	R	A	-2.2538
53	P	A	-1.8481
54	Q	A	-2.5360
55	R	A	-3.1800
56	E	A	-2.0063
57	A	A	-1.2048
58	G	A	-1.1887
59	S	A	-1.6157
60	K	A	-2.3636
61	T	A	-1.7503
62	Y	A	-1.7244
63	M	A	-1.1001
64	A	A	0.0000
65	T	A	-0.2151
66	S	A	0.0000
67	Q	A	-0.2317
68	T	A	0.0000
69	N	A	-1.1677
70	V	A	0.0000
71	S	A	-2.0503
72	R	A	-2.5997
73	E	A	-3.1109
74	D	A	-2.5098
75	W	A	0.0000
76	K	A	-2.7784
77	A	A	-1.8555
78	G	A	-1.6984
79	K	A	-2.1414
80	A	A	-1.8532
81	F	A	0.0000
82	T	A	0.0000
83	C	A	0.0000
84	R	A	-1.9871
85	V	A	0.0000
86	K	A	-2.2258
87	H	A	0.0000
88	P	A	-1.0262
89	A	A	-0.4499
90	T	A	-0.5817
91	G	A	-0.8744
92	G	A	-0.7639
93	T	A	-1.4705
94	A	A	-1.5951
95	Q	A	-2.3060
96	G	A	0.0000
97	H	A	-1.8025
98	A	A	0.0000
99	R	A	-2.2628
100	F	A	-0.9836
101	C	A	-0.1491
102	P	A	-0.6249
103	E	A	-0.7261
104	F	A	1.0847

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.5527	4.5109
4.5	-0.6272	4.3802
5.0	-0.7191	4.1914
5.5	-0.8103	3.976
6.0	-0.8811	3.7676
6.5	-0.9164	3.6001
7.0	-0.92	3.4979
7.5	-0.9094	3.4516
8.0	-0.895	3.4346
8.5	-0.8773	3.429
9.0	-0.8526	3.4272