Project name: 652

Chain sequence(s)	A: SDIQKVKEKLERMIKEVECILKAGESGEKILEKVKGMIEEILKEVECNGQSPEMIETVKKKLNEMIKEVECKLKAGESGEEILKLVKEMAQSILDEVECQSSSASGAS
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 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                                          (00:06:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/10e63ea116ede92/tmp/folded.pdb                (00:06:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:08)

• Minimal score value: -3.9897
• Maximal score value: 0.0
• Average score: -1.8918
• Total score value: -204.3146

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	-1.3200
2	D	A	-1.9210
3	I	A	-2.1024
4	Q	A	-3.0807
5	K	A	-3.5487
6	V	A	0.0000
7	K	A	-3.6533
8	E	A	-3.9897
9	K	A	-3.5453
10	L	A	0.0000
11	E	A	-3.7732
12	R	A	-3.9276
13	M	A	0.0000
14	I	A	-2.8858
15	K	A	-3.1221
16	E	A	-2.4809
17	V	A	0.0000
18	E	A	-2.4943
19	C	A	-1.1952
20	I	A	0.0000
21	L	A	-2.0643
22	K	A	-2.2876
23	A	A	-1.3445
24	G	A	-1.6902
25	E	A	-2.4771
26	S	A	-1.8812
27	G	A	-2.5073
28	E	A	-3.4240
29	K	A	-3.1960
30	I	A	0.0000
31	L	A	-2.6218
32	E	A	-3.3523
33	K	A	-2.7527
34	V	A	0.0000
35	K	A	-3.0272
36	G	A	-2.5023
37	M	A	-2.4936
38	I	A	0.0000
39	E	A	-3.6643
40	E	A	-3.5906
41	I	A	0.0000
42	L	A	-2.7631
43	K	A	-3.5139
44	E	A	-3.0847
45	V	A	0.0000
46	E	A	-2.9760
47	C	A	-1.2718
48	N	A	-1.5621
49	G	A	-1.2131
50	Q	A	-1.5427
51	S	A	-1.6296
52	P	A	-2.0428
53	E	A	-2.7281
54	M	A	0.0000
55	I	A	-2.5829
56	E	A	-3.3898
57	T	A	-2.4347
58	V	A	0.0000
59	K	A	-3.2022
60	K	A	-3.0903
61	K	A	-2.3110
62	L	A	0.0000
63	N	A	-2.7993
64	E	A	-2.7665
65	M	A	0.0000
66	I	A	-2.0698
67	K	A	-2.7021
68	E	A	-2.3409
69	V	A	0.0000
70	E	A	-2.4022
71	C	A	-1.4399
72	K	A	-1.8707
73	L	A	-2.0580
74	K	A	-2.3128
75	A	A	-1.2629
76	G	A	-1.4566
77	E	A	-1.7767
78	S	A	-1.5791
79	G	A	-2.2610
80	E	A	-3.0582
81	E	A	-2.6238
82	I	A	0.0000
83	L	A	-2.4018
84	K	A	-3.1925
85	L	A	-2.3091
86	V	A	0.0000
87	K	A	-3.0240
88	E	A	-2.9591
89	M	A	-2.0883
90	A	A	0.0000
91	Q	A	-2.8515
92	S	A	-2.2919
93	I	A	0.0000
94	L	A	0.0000
95	D	A	-3.0192
96	E	A	-2.4185
97	V	A	0.0000
98	E	A	-2.4340
99	C	A	-1.3783
100	Q	A	-1.8360
101	S	A	-1.3397
102	S	A	-0.9939
103	S	A	-0.8464
104	A	A	-0.6570
105	S	A	-0.6990
106	G	A	-0.8000
107	A	A	-0.3879
108	S	A	-0.3500

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	-1.7831	0.7351
4.5	-1.9293	0.4316
5.0	-2.1301	0.0488
5.5	-2.3417	0.0
6.0	-2.5084	0.0
6.5	-2.5833	0.0
7.0	-2.5539	0.0
7.5	-2.4461	0.0
8.0	-2.2967	0.0
8.5	-2.1295	0.0
9.0	-1.9551	0.1868