Project name: c89df2bd31ebdd9

Chain sequence(s)	A: LAAVEVGEDTSNSLYKIVFSTVDVLNEISELETGFIRQHLADVRARVHTYEPRLVMIELIISRIITEGITRLGKTAEAAKSNSIIIPLIYMLVERFGARK
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                                          (00:03:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c89df2bd31ebdd9/tmp/folded.pdb                (00:03:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:33)

• Minimal score value: -3.2479
• Maximal score value: 1.8472
• Average score: -0.8709
• Total score value: -87.0933

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	L	A	1.8472
2	A	A	1.0547
3	A	A	0.6354
4	V	A	0.9622
5	E	A	-1.0843
6	V	A	-1.1404
7	G	A	-1.9503
8	E	A	-3.2479
9	D	A	-3.1373
10	T	A	-2.0509
11	S	A	-1.6685
12	N	A	-2.3142
13	S	A	-1.5256
14	L	A	0.0000
15	Y	A	0.6927
16	K	A	-0.5425
17	I	A	0.1620
18	V	A	0.8786
19	F	A	1.6218
20	S	A	0.3184
21	T	A	-0.2351
22	V	A	-0.3884
23	D	A	-1.5696
24	V	A	-0.7497
25	L	A	0.0000
26	N	A	-2.8343
27	E	A	-2.6346
28	I	A	-1.5484
29	S	A	-1.6726
30	E	A	-1.9632
31	L	A	0.1512
32	E	A	-1.1891
33	T	A	0.0000
34	G	A	-0.7592
35	F	A	0.5879
36	I	A	-0.5411
37	R	A	-2.2073
38	Q	A	-1.8027
39	H	A	-1.2910
40	L	A	0.0000
41	A	A	-1.6978
42	D	A	-2.6193
43	V	A	-1.6604
44	R	A	-1.6103
45	A	A	-1.4809
46	R	A	-1.6657
47	V	A	-1.0258
48	H	A	-1.2627
49	T	A	-0.7285
50	Y	A	-0.5725
51	E	A	-0.9169
52	P	A	-1.0614
53	R	A	-1.3800
54	L	A	-0.3818
55	V	A	-0.1492
56	M	A	-0.1019
57	I	A	0.0000
58	E	A	0.0000
59	L	A	0.0000
60	I	A	0.5968
61	I	A	0.0000
62	S	A	0.0000
63	R	A	-1.5370
64	I	A	-0.4222
65	I	A	0.0000
66	T	A	-1.0384
67	E	A	-2.2346
68	G	A	-1.5361
69	I	A	-1.5503
70	T	A	-1.6999
71	R	A	-2.5129
72	L	A	-1.9824
73	G	A	-1.9176
74	K	A	-2.2524
75	T	A	-1.7335
76	A	A	-1.3319
77	E	A	-2.4417
78	A	A	-1.8918
79	A	A	-1.5177
80	K	A	-1.9117
81	S	A	0.0000
82	N	A	-0.7745
83	S	A	-0.1761
84	I	A	1.4933
85	I	A	0.0000
86	I	A	1.1514
87	P	A	1.2486
88	L	A	1.3763
89	I	A	0.0000
90	Y	A	1.2243
91	M	A	0.6100
92	L	A	0.0000
93	V	A	-0.0465
94	E	A	-1.7386
95	R	A	-2.0767
96	F	A	-1.3632
97	G	A	-1.7068
98	A	A	-2.2508
99	R	A	-3.0296
100	K	A	-2.6679

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	-0.6026	3.6547
4.5	-0.7036	3.5686
5.0	-0.8331	3.4781
5.5	-0.9665	3.4766
6.0	-1.0789	3.4766
6.5	-1.1535	3.4765
7.0	-1.1877	3.4765
7.5	-1.1927	3.4765
8.0	-1.1814	3.531
8.5	-1.1599	3.5996
9.0	-1.1283	3.6893