Project name: a1ed070fa5fdc9c

Chain sequence(s)	A: MKVKLYITIEKTPDEVIVRISLETVHPELQKLIDETIKEGEEKGWRSCVRESSGFTECRGYPDKKEEMEKEVKKLIDKIKEKFPNSKVEIKEVDNVTYITITIEL
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                                          (00:03:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a1ed070fa5fdc9c/tmp/folded.pdb                (00:03:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:33)

• Minimal score value: -4.2166
• Maximal score value: 0.9427
• Average score: -1.3442
• Total score value: -141.1402

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	M	A	0.0717
2	K	A	-1.8211
3	V	A	0.0000
4	K	A	-1.4620
5	L	A	0.0000
6	Y	A	-0.0769
7	I	A	0.0000
8	T	A	-0.8354
9	I	A	0.0000
10	E	A	-1.6818
11	K	A	-1.8711
12	T	A	-1.3699
13	P	A	-1.2328
14	D	A	-1.9683
15	E	A	-1.8021
16	V	A	0.0000
17	I	A	0.0000
18	V	A	0.0000
19	R	A	-1.3334
20	I	A	0.0000
21	S	A	-0.5750
22	L	A	-0.3446
23	E	A	-1.6380
24	T	A	-0.4034
25	V	A	0.9427
26	H	A	-0.0357
27	P	A	-1.0419
28	E	A	-1.8040
29	L	A	0.0000
30	Q	A	-1.3144
31	K	A	-2.6488
32	L	A	-2.0971
33	I	A	0.0000
34	D	A	-2.2473
35	E	A	-2.7226
36	T	A	0.0000
37	I	A	0.0000
38	K	A	-3.8414
39	E	A	-4.0988
40	G	A	0.0000
41	E	A	-4.1479
42	E	A	-4.2166
43	K	A	-3.8719
44	G	A	-2.4860
45	W	A	0.0000
46	R	A	-1.5270
47	S	A	-0.6728
48	C	A	-0.2813
49	V	A	0.6799
50	R	A	-1.0843
51	E	A	-2.0167
52	S	A	-1.3837
53	S	A	-0.8936
54	G	A	-1.0031
55	F	A	-0.7965
56	T	A	0.0000
57	E	A	0.0000
58	C	A	0.0000
59	R	A	-1.2099
60	G	A	0.0000
61	Y	A	-1.0710
62	P	A	-1.8802
63	D	A	-2.3171
64	K	A	-2.5419
65	K	A	-2.8199
66	E	A	-3.2675
67	E	A	-2.8284
68	M	A	0.0000
69	E	A	-2.8274
70	K	A	-3.3540
71	E	A	0.0000
72	V	A	0.0000
73	K	A	-2.9965
74	K	A	-3.2778
75	L	A	0.0000
76	I	A	-2.3485
77	D	A	-3.8209
78	K	A	-3.2715
79	I	A	0.0000
80	K	A	-3.8778
81	E	A	-3.9618
82	K	A	-3.4873
83	F	A	-2.7770
84	P	A	-2.7943
85	N	A	-2.6618
86	S	A	0.0000
87	K	A	-2.3509
88	V	A	-0.4049
89	E	A	-1.0284
90	I	A	0.2708
91	K	A	-1.4587
92	E	A	-1.9154
93	V	A	-0.8857
94	D	A	-2.2086
95	N	A	-2.3314
96	V	A	-1.5120
97	T	A	-0.9551
98	Y	A	-0.1313
99	I	A	0.0000
100	T	A	-0.1616
101	I	A	0.0000
102	T	A	-1.5867
103	I	A	0.0000
104	E	A	-1.9950
105	L	A	-0.1379

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	-1.3549	1.7256
4.5	-1.4939	1.5322
5.0	-1.6701	1.3131
5.5	-1.8478	1.0878
6.0	-1.9838	0.8689
6.5	-2.0418	0.6645
7.0	-2.0163	0.587
7.5	-1.9319	0.5982
8.0	-1.8163	0.6192
8.5	-1.6834	0.709
9.0	-1.5365	0.8518