Project name: f07321f5dbb8d30

Chain sequence(s)	A: PATLSVSPGERATLSCRASHSVSSNLAWYQQKPGQAPRLLIYGASTRATGIPARFSGSGSGTEFTLTISSLQSEDFAVYYCQQYINWPPWTFGQGTKVEIK
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                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f07321f5dbb8d30/tmp/folded.pdb                (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)

• Minimal score value: -2.8045
• Maximal score value: 1.9079
• Average score: -0.5225
• Total score value: -52.7699

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	-0.7909
2	A	A	-0.4495
3	T	A	-0.3837
4	L	A	-0.0084
5	S	A	-0.2597
6	V	A	0.0000
7	S	A	-1.0732
8	P	A	-1.4644
9	G	A	-1.8643
10	E	A	-2.6503
11	R	A	-2.8045
12	A	A	0.0000
13	T	A	-0.6412
14	L	A	0.0000
15	S	A	-0.8537
16	C	A	-1.2716
17	R	A	-2.6744
18	A	A	-1.5768
19	S	A	-1.3528
20	H	A	-1.6592
21	S	A	-1.3023
22	V	A	0.0000
23	S	A	-0.6305
24	S	A	-0.4735
25	N	A	-0.2044
26	L	A	0.0000
27	A	A	0.0000
28	W	A	0.0000
29	Y	A	0.1541
30	Q	A	0.0000
31	Q	A	-1.2388
32	K	A	-1.7583
33	P	A	-1.1277
34	G	A	-1.3855
35	Q	A	-1.9841
36	A	A	-1.2533
37	P	A	-1.2102
38	R	A	-1.4539
39	L	A	-0.2137
40	L	A	0.0000
41	I	A	0.0000
42	Y	A	0.4399
43	G	A	-0.0702
44	A	A	0.0000
45	S	A	-0.4973
46	T	A	-0.3966
47	R	A	-0.7553
48	A	A	0.0000
49	T	A	-0.3969
50	G	A	-0.5270
51	I	A	-0.4020
52	P	A	-0.3282
53	A	A	-0.3279
54	R	A	-0.6576
55	F	A	0.0000
56	S	A	-0.4964
57	G	A	0.0000
58	S	A	-0.6132
59	G	A	-1.1576
60	S	A	-1.1940
61	G	A	-1.3179
62	T	A	-1.8823
63	E	A	-2.4554
64	F	A	0.0000
65	T	A	-0.8066
66	L	A	0.0000
67	T	A	-0.6026
68	I	A	0.0000
69	S	A	-1.4192
70	S	A	-1.6673
71	L	A	0.0000
72	Q	A	-1.8215
73	S	A	-1.1932
74	E	A	-2.1207
75	D	A	0.0000
76	F	A	-0.4827
77	A	A	0.0000
78	V	A	-0.4291
79	Y	A	0.0000
80	Y	A	0.2080
81	C	A	0.0000
82	Q	A	0.0000
83	Q	A	0.6947
84	Y	A	1.1672
85	I	A	0.4753
86	N	A	-0.1804
87	W	A	0.8902
88	P	A	0.4061
89	P	A	0.6811
90	W	A	1.7061
91	T	A	1.3800
92	F	A	1.9079
93	G	A	-0.0193
94	Q	A	-0.8862
95	G	A	0.0000
96	T	A	-0.6827
97	K	A	-0.9032
98	V	A	0.0000
99	E	A	-0.1005
100	I	A	0.8035
101	K	A	-0.8782

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	-0.2088	6.8791
4.5	-0.2332	6.8791
5.0	-0.2635	6.8791
5.5	-0.2909	6.8791
6.0	-0.3063	6.8791
6.5	-0.3048	6.8791
7.0	-0.2881	6.8791
7.5	-0.262	6.879
8.0	-0.232	6.879
8.5	-0.2006	6.8789
9.0	-0.1691	6.8786