Project name: 13me

Chain sequence(s)	A: PSIYLEAYELAIKQVLKAAEKGLEAAKAGRLDEVIEMLEMVILAAKHALDLPELPEDKRENAEEVLEYAEKGLEAAKAGRLDEVIEMLEEVIEYAKKALE
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                                          (00:02:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23451445cc9eb98/tmp/folded.pdb                (00:02:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:19)

• Minimal score value: -4.0938
• Maximal score value: 1.3924
• Average score: -1.6785
• Total score value: -167.847

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	P	A	-0.1550
2	S	A	0.3860
3	I	A	1.3924
4	Y	A	0.4173
5	L	A	-0.2003
6	E	A	-0.9418
7	A	A	-0.2077
8	Y	A	0.0000
9	E	A	-1.2571
10	L	A	0.1158
11	A	A	-0.6989
12	I	A	0.0000
13	K	A	-1.7907
14	Q	A	-1.2169
15	V	A	0.0000
16	L	A	-1.8675
17	K	A	-2.6188
18	A	A	0.0000
19	A	A	0.0000
20	E	A	-3.0809
21	K	A	-3.2759
22	G	A	0.0000
23	L	A	-2.9673
24	E	A	-3.4747
25	A	A	-3.0369
26	A	A	0.0000
27	K	A	-2.6820
28	A	A	-1.9230
29	G	A	-2.2933
30	R	A	-3.1975
31	L	A	-2.7734
32	D	A	-3.5378
33	E	A	-3.8926
34	V	A	0.0000
35	I	A	-2.7055
36	E	A	-3.1590
37	M	A	-2.1995
38	L	A	0.0000
39	E	A	-2.1660
40	M	A	-0.8073
41	V	A	0.0000
42	I	A	-0.7028
43	L	A	0.2942
44	A	A	0.0000
45	A	A	0.0000
46	K	A	-1.7362
47	H	A	-1.7182
48	A	A	0.0000
49	L	A	-2.1405
50	D	A	-2.5388
51	L	A	-1.1571
52	P	A	-1.2938
53	E	A	-2.3111
54	L	A	0.0000
55	P	A	-2.4159
56	E	A	-3.7829
57	D	A	-3.9466
58	K	A	-3.2900
59	R	A	-3.7565
60	E	A	-4.0938
61	N	A	-3.3498
62	A	A	0.0000
63	E	A	-3.6021
64	E	A	-2.9481
65	V	A	0.0000
66	L	A	-2.1548
67	E	A	-3.0193
68	Y	A	-2.5792
69	A	A	0.0000
70	E	A	-3.4159
71	K	A	-3.0821
72	G	A	0.0000
73	L	A	-2.7482
74	E	A	-3.3784
75	A	A	0.0000
76	A	A	0.0000
77	K	A	-2.7052
78	A	A	-1.8230
79	G	A	-2.1860
80	R	A	-2.6347
81	L	A	-2.2351
82	D	A	-2.9024
83	E	A	-2.8103
84	V	A	0.0000
85	I	A	-2.4593
86	E	A	-2.9918
87	M	A	-2.5024
88	L	A	0.0000
89	E	A	-3.0541
90	E	A	-2.6925
91	V	A	0.0000
92	I	A	-2.1480
93	E	A	-2.7001
94	Y	A	-2.3302
95	A	A	0.0000
96	K	A	-2.6327
97	K	A	-2.4889
98	A	A	0.0000
99	L	A	-1.5330
100	E	A	-2.3336

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	-1.1743	3.0309
4.5	-1.3708	2.9291
5.0	-1.6425	2.7753
5.5	-1.9417	2.5945
6.0	-2.2132	2.4151
6.5	-2.4106	2.266
7.0	-2.5086	2.1705
7.5	-2.5196	2.1253
8.0	-2.4784	2.1082
8.5	-2.4092	2.1023
9.0	-2.3214	2.0998