Project name: 486

Chain sequence(s)	A: SSIEEVKKMLEKMIEEVECILKAGESSEKILEKVKEMINEILKKVECDGQDQDMIDEVKKMLEDMIKEVECKLAAGESSEKILELVKKMAEDILSTVECKSKSKEGKS
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)                                                   (00:00:02)
[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 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                                          (00:07:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/89a370063938646/tmp/folded.pdb                (00:07:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:56)

• Minimal score value: -4.18
• Maximal score value: 0.0
• Average score: -2.0299
• Total score value: -219.226

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	S	A	-1.3135
2	S	A	-1.8848
3	I	A	-1.9501
4	E	A	-3.0195
5	E	A	-3.1151
6	V	A	0.0000
7	K	A	-3.1629
8	K	A	-3.4744
9	M	A	0.0000
10	L	A	0.0000
11	E	A	-4.1800
12	K	A	-3.9331
13	M	A	0.0000
14	I	A	-2.9040
15	E	A	-3.4300
16	E	A	-2.8788
17	V	A	0.0000
18	E	A	-2.3543
19	C	A	-1.2131
20	I	A	0.0000
21	L	A	-1.8843
22	K	A	-2.1817
23	A	A	-1.1560
24	G	A	-1.3023
25	E	A	-1.8683
26	S	A	-1.6245
27	S	A	-2.2860
28	E	A	-3.1942
29	K	A	-3.0747
30	I	A	0.0000
31	L	A	0.0000
32	E	A	-3.6188
33	K	A	-3.0943
34	V	A	0.0000
35	K	A	-3.0363
36	E	A	-3.2664
37	M	A	-2.5407
38	I	A	0.0000
39	N	A	-2.8419
40	E	A	-3.1830
41	I	A	0.0000
42	L	A	-2.7457
43	K	A	-3.4347
44	K	A	-3.1824
45	V	A	0.0000
46	E	A	-3.5680
47	C	A	-1.9609
48	D	A	-2.9211
49	G	A	-2.2802
50	Q	A	-2.5553
51	D	A	-2.9876
52	Q	A	-3.4864
53	D	A	-3.2528
54	M	A	0.0000
55	I	A	0.0000
56	D	A	-3.0050
57	E	A	-2.8556
58	V	A	0.0000
59	K	A	-3.0664
60	K	A	-3.2898
61	M	A	-2.6195
62	L	A	0.0000
63	E	A	-3.6318
64	D	A	-3.8390
65	M	A	0.0000
66	I	A	-2.6522
67	K	A	-3.3199
68	E	A	-2.6443
69	V	A	0.0000
70	E	A	-2.1573
71	C	A	-0.9059
72	K	A	-1.4303
73	L	A	-1.3280
74	A	A	-0.5827
75	A	A	-0.4495
76	G	A	-0.8860
77	E	A	-1.8511
78	S	A	-1.7765
79	S	A	-2.4792
80	E	A	-3.2764
81	K	A	-3.1447
82	I	A	0.0000
83	L	A	-2.0769
84	E	A	-2.8348
85	L	A	-2.1833
86	V	A	0.0000
87	K	A	-3.1136
88	K	A	-3.1998
89	M	A	-2.5269
90	A	A	0.0000
91	E	A	-3.5764
92	D	A	-3.1929
93	I	A	0.0000
94	L	A	-2.0450
95	S	A	-1.3862
96	T	A	-1.1920
97	V	A	0.0000
98	E	A	-1.5947
99	C	A	-0.8094
100	K	A	-1.7963
101	S	A	-2.4416
102	K	A	-3.4578
103	S	A	-2.9463
104	K	A	-3.8832
105	E	A	-4.1239
106	G	A	-3.2082
107	K	A	-3.2511
108	S	A	-1.8525

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	-1.8466	1.106
4.5	-2.0398	0.999
5.0	-2.296	0.8462
5.5	-2.5614	0.7526
6.0	-2.7728	0.6725
6.5	-2.8788	0.6239
7.0	-2.8668	0.6182
7.5	-2.7684	0.6472
8.0	-2.625	0.695
8.5	-2.4598	0.7502
9.0	-2.2789	0.8076