Project name: b94469f41aa7695

Chain sequence(s)	A: KEYKVNITIEKSPDKVTVTIKQENINPEIQKIIDETIEYGEKKGWRSCVRESSGFTECRGYPEHKEKMEELVEDLIKKIKEKFPNSKVEKEEKDNTTKITITIKD
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:03:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b94469f41aa7695/tmp/folded.pdb                (00:03:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:14)

• Minimal score value: -4.6729
• Maximal score value: 0.5314
• Average score: -1.8658
• Total score value: -195.9048

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	K	A	-3.4390
2	E	A	-3.5179
3	Y	A	-2.0831
4	K	A	-1.7759
5	V	A	0.0000
6	N	A	-1.2796
7	I	A	0.0000
8	T	A	-1.5997
9	I	A	0.0000
10	E	A	-2.9593
11	K	A	-2.7519
12	S	A	-2.0076
13	P	A	-1.6688
14	D	A	-2.5392
15	K	A	-2.4572
16	V	A	0.0000
17	T	A	-1.5700
18	V	A	0.0000
19	T	A	-0.7244
20	I	A	0.0000
21	K	A	-1.6917
22	Q	A	0.0000
23	E	A	-1.6901
24	N	A	-1.4799
25	I	A	0.5314
26	N	A	-0.6426
27	P	A	-1.2153
28	E	A	-2.2853
29	I	A	0.0000
30	Q	A	-1.6097
31	K	A	-2.9882
32	I	A	0.0000
33	I	A	0.0000
34	D	A	-2.5498
35	E	A	-2.6722
36	T	A	0.0000
37	I	A	0.0000
38	E	A	-3.1776
39	Y	A	-1.7495
40	G	A	0.0000
41	E	A	-3.4168
42	K	A	-3.4217
43	K	A	-2.7738
44	G	A	-2.0299
45	W	A	-1.7673
46	R	A	0.0000
47	S	A	-1.2540
48	C	A	-0.7822
49	V	A	-0.1281
50	R	A	-2.1148
51	E	A	-2.6120
52	S	A	-1.3051
53	S	A	-1.1889
54	G	A	-1.1353
55	F	A	-1.1065
56	T	A	0.0000
57	E	A	-0.8696
58	C	A	0.0000
59	R	A	-1.5365
60	G	A	0.0000
61	Y	A	-1.1189
62	P	A	-2.0082
63	E	A	-2.4628
64	H	A	-2.1216
65	K	A	-2.8957
66	E	A	-3.2070
67	K	A	-2.8322
68	M	A	0.0000
69	E	A	-3.3729
70	E	A	-3.7892
71	L	A	0.0000
72	V	A	0.0000
73	E	A	-3.5585
74	D	A	-2.9367
75	L	A	0.0000
76	I	A	-2.2285
77	K	A	-3.5690
78	K	A	-3.0876
79	I	A	0.0000
80	K	A	-3.6688
81	E	A	-3.8676
82	K	A	-3.5085
83	F	A	-2.9638
84	P	A	-2.7712
85	N	A	-2.9106
86	S	A	-2.6534
87	K	A	-2.4899
88	V	A	-1.6261
89	E	A	-3.0639
90	K	A	-3.8736
91	E	A	-4.5382
92	E	A	-4.6729
93	K	A	-4.2816
94	D	A	-3.8000
95	N	A	-3.5377
96	T	A	-3.4463
97	T	A	-3.4241
98	K	A	-3.1574
99	I	A	0.0000
100	T	A	-1.8768
101	I	A	0.0000
102	T	A	-1.9834
103	I	A	0.0000
104	K	A	-3.9761
105	D	A	-3.5875

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	-1.824	1.9437
4.5	-1.9865	1.8656
5.0	-2.1998	1.7658
5.5	-2.4215	1.6638
6.0	-2.5983	1.5827
6.5	-2.6806	1.5458
7.0	-2.6534	1.5587
7.5	-2.5458	1.605
8.0	-2.396	1.6662
8.5	-2.2248	1.7328
9.0	-2.0398	1.8008