Project name: 20acf9828a54729

Chain sequence(s)	A: TEERRKRRGELLSEMIKLTDELEKTDPETKSNLSKLREVLHRRLRLVKERHPESFDGDPAETEEVKERLNQLKDKSEKKGEETVKKVNELIDLWEKYLELQK
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                                          (00:04:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/20acf9828a54729/tmp/folded.pdb                (00:04:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:47)

• Minimal score value: -4.62
• Maximal score value: 0.0
• Average score: -2.2412
• Total score value: -228.6047

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	T	A	-1.9444
2	E	A	-3.1975
3	E	A	-4.0453
4	R	A	-3.9574
5	R	A	-3.8681
6	K	A	-4.5657
7	R	A	-4.5446
8	R	A	0.0000
9	G	A	-3.1344
10	E	A	-3.2502
11	L	A	-2.3127
12	L	A	0.0000
13	S	A	-1.7775
14	E	A	-2.3847
15	M	A	0.0000
16	I	A	-1.9049
17	K	A	-2.6663
18	L	A	-2.3208
19	T	A	0.0000
20	D	A	-3.2069
21	E	A	-2.8838
22	L	A	0.0000
23	E	A	-2.8983
24	K	A	-3.0616
25	T	A	-2.3117
26	D	A	0.0000
27	P	A	-2.3360
28	E	A	-2.8656
29	T	A	0.0000
30	K	A	-3.2582
31	S	A	-2.0059
32	N	A	-2.0845
33	L	A	0.0000
34	S	A	-2.2238
35	K	A	-2.8572
36	L	A	0.0000
37	R	A	-2.3820
38	E	A	-3.0692
39	V	A	0.0000
40	L	A	0.0000
41	H	A	-2.3052
42	R	A	-3.0659
43	R	A	0.0000
44	L	A	-2.6248
45	R	A	-3.3492
46	L	A	0.0000
47	V	A	0.0000
48	K	A	-4.1222
49	E	A	-4.0350
50	R	A	-3.9297
51	H	A	-2.9938
52	P	A	-1.9874
53	E	A	-2.3789
54	S	A	0.0000
55	F	A	-1.4720
56	D	A	-2.4230
57	G	A	-1.6453
58	D	A	-1.8317
59	P	A	-1.4851
60	A	A	-1.2211
61	E	A	-1.6993
62	T	A	-1.9261
63	E	A	-3.0937
64	E	A	-2.9011
65	V	A	0.0000
66	K	A	-2.9984
67	E	A	-3.6621
68	R	A	-2.9916
69	L	A	0.0000
70	N	A	-3.3724
71	Q	A	-3.0445
72	L	A	0.0000
73	K	A	-3.6072
74	D	A	-4.0124
75	K	A	-3.7515
76	S	A	0.0000
77	E	A	-4.6200
78	K	A	-4.0223
79	K	A	-3.5656
80	G	A	-3.3396
81	E	A	-4.0212
82	E	A	-3.8291
83	T	A	0.0000
84	V	A	-3.8751
85	K	A	-3.8889
86	K	A	-3.0783
87	V	A	0.0000
88	N	A	-2.8777
89	E	A	-3.3501
90	L	A	0.0000
91	I	A	-2.2824
92	D	A	-3.0803
93	L	A	-2.5320
94	W	A	0.0000
95	E	A	-3.1462
96	K	A	-3.2304
97	Y	A	0.0000
98	L	A	-2.3006
99	E	A	-3.1813
100	L	A	-2.4979
101	Q	A	-2.1552
102	K	A	-2.4807

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	-2.2761	1.8384
4.5	-2.4514	1.6432
5.0	-2.6833	1.3835
5.5	-2.9251	1.0885
6.0	-3.1219	0.7885
6.5	-3.2278	0.5112
7.0	-3.2306	0.2809
7.5	-3.157	0.1012
8.0	-3.0433	0.0
8.5	-2.9098	0.0
9.0	-2.7616	0.0