Project name: 2060

Chain sequence(s)	A: AVTTFEVSALVEYTVEDGVITGGEVLSVTLDAPSGDAALDQKVKDFVTQKEQEAIAVLTGKAIASLPAGLQSLFANVVDGKALVKSSYTVSYDSDSDSFNLVDSGFSGVP
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7b8605cfdc2b7d3/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:43)

• Minimal score value: -2.8949
• Maximal score value: 1.1192
• Average score: -0.7623
• Total score value: -83.8495

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	A	A	-0.0063
2	V	A	0.9882
3	T	A	0.6424
4	T	A	-0.0199
5	F	A	0.0000
6	E	A	-2.5268
7	V	A	0.0000
8	S	A	-1.0586
9	A	A	0.0000
10	L	A	-0.0742
11	V	A	0.0000
12	E	A	-0.8684
13	Y	A	0.0000
14	T	A	-1.0193
15	V	A	0.0000
16	E	A	-2.8949
17	D	A	-2.6068
18	G	A	-1.4981
19	V	A	-1.0513
20	I	A	0.0000
21	T	A	-0.9505
22	G	A	-0.8167
23	G	A	-1.2357
24	E	A	-1.7824
25	V	A	-0.5083
26	L	A	0.3959
27	S	A	-0.0601
28	V	A	-0.3665
29	T	A	-1.0052
30	L	A	0.0000
31	D	A	-2.3887
32	A	A	-1.4335
33	P	A	-1.5683
34	S	A	-1.2340
35	G	A	-1.4115
36	D	A	-2.0919
37	A	A	-1.3687
38	A	A	-1.0981
39	L	A	-1.5090
40	D	A	-1.8967
41	Q	A	-2.4355
42	K	A	-2.1400
43	V	A	0.0000
44	K	A	-2.1496
45	D	A	-2.8677
46	F	A	-1.7752
47	V	A	0.0000
48	T	A	-1.9667
49	Q	A	-2.4354
50	K	A	-2.1317
51	E	A	0.0000
52	Q	A	-2.2948
53	E	A	-2.1560
54	A	A	-0.7806
55	I	A	0.0000
56	A	A	-0.0773
57	V	A	1.0128
58	L	A	0.0000
59	T	A	0.0154
60	G	A	-0.5522
61	K	A	-0.8207
62	A	A	-0.8366
63	I	A	-0.3436
64	A	A	-0.1314
65	S	A	-0.3696
66	L	A	0.0000
67	P	A	-0.4617
68	A	A	-0.4364
69	G	A	-0.3802
70	L	A	-0.0913
71	Q	A	-0.6193
72	S	A	-0.7355
73	L	A	0.0000
74	F	A	0.0000
75	A	A	-0.3391
76	N	A	-0.7888
77	V	A	0.0299
78	V	A	0.6262
79	D	A	-1.4442
80	G	A	-1.5283
81	K	A	-1.0422
82	A	A	0.0000
83	L	A	-0.1530
84	V	A	0.0000
85	K	A	-1.0628
86	S	A	0.0000
87	S	A	-0.9511
88	Y	A	0.0000
89	T	A	-0.9671
90	V	A	0.0000
91	S	A	-0.0836
92	Y	A	0.0000
93	D	A	-1.3306
94	S	A	-1.6317
95	D	A	-2.4711
96	S	A	-1.9976
97	D	A	-2.4931
98	S	A	-1.5027
99	F	A	-0.4642
100	N	A	-0.7613
101	L	A	-0.0121
102	V	A	0.4310
103	D	A	-1.4455
104	S	A	-0.6173
105	G	A	-0.0488
106	F	A	1.1192
107	S	A	0.0849
108	G	A	-0.3756
109	V	A	-0.2060
110	P	A	-0.1382

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	-0.0901	2.1426
4.5	-0.2043	2.1462
5.0	-0.3411	2.1567
5.5	-0.4834	2.1857
6.0	-0.6152	2.2506
6.5	-0.7234	2.3588
7.0	-0.8044	2.4974
7.5	-0.8654	2.6496
8.0	-0.9124	2.8068
8.5	-0.9434	2.965
9.0	-0.9519	3.122