Project name: 8797f6716a865c7

Chain sequence(s)	A: RSFFSFLGEAFDGARDMWRAYSDMREANYIGSDKYFHARGNYDAAKRGPGGVWAAEAISDARENIQRFFGHGAEDSLADQAANEWGRSGKDPNHFRPAGLPEKY
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8797f6716a865c7/tmp/folded.pdb                (00:02:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:26)

• Minimal score value: -3.1712
• Maximal score value: 2.3934
• Average score: -0.6232
• Total score value: -64.8079

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	R	A	-0.6722
2	S	A	0.5683
3	F	A	2.3503
4	F	A	2.3934
5	S	A	1.1463
6	F	A	1.7208
7	L	A	2.0188
8	G	A	1.0099
9	E	A	0.0987
10	A	A	0.0000
11	F	A	1.0644
12	D	A	-0.7756
13	G	A	0.0000
14	A	A	-0.0495
15	R	A	-1.4727
16	D	A	0.0000
17	M	A	0.0000
18	W	A	-0.2554
19	R	A	-1.9645
20	A	A	0.0000
21	Y	A	-0.9325
22	S	A	-1.3922
23	D	A	0.0000
24	M	A	-1.7427
25	R	A	-3.1712
26	E	A	-2.9761
27	A	A	-1.7637
28	N	A	-1.7389
29	Y	A	-0.0917
30	I	A	1.5024
31	G	A	-0.0846
32	S	A	0.0000
33	D	A	-1.0895
34	K	A	-1.4375
35	Y	A	0.0000
36	F	A	0.0000
37	H	A	0.0000
38	A	A	0.0000
39	R	A	-1.2986
40	G	A	0.0000
41	N	A	0.0000
42	Y	A	-1.5866
43	D	A	-2.0260
44	A	A	0.0000
45	A	A	-1.3869
46	K	A	-2.6668
47	R	A	-2.1934
48	G	A	-1.2151
49	P	A	-0.1294
50	G	A	0.0000
51	G	A	0.0000
52	V	A	0.1944
53	W	A	1.0985
54	A	A	0.0000
55	A	A	0.0000
56	E	A	-1.5417
57	A	A	-0.6435
58	I	A	-0.3366
59	S	A	0.0000
60	D	A	-2.1672
61	A	A	-0.9817
62	R	A	-0.8091
63	E	A	-1.0472
64	N	A	-0.2597
65	I	A	1.2544
66	Q	A	0.2772
67	R	A	-0.6381
68	F	A	2.0719
69	F	A	2.2036
70	G	A	0.3808
71	H	A	-1.0021
72	G	A	-1.3794
73	A	A	-1.6033
74	E	A	-2.1747
75	D	A	-2.4004
76	S	A	-1.4914
77	L	A	-0.0862
78	A	A	-0.7111
79	D	A	0.0000
80	Q	A	-1.2638
81	A	A	-0.6004
82	A	A	0.0000
83	N	A	0.0000
84	E	A	-2.2799
85	W	A	-1.5132
86	G	A	0.0000
87	R	A	0.0000
88	S	A	-1.4263
89	G	A	-2.0280
90	K	A	-2.6799
91	D	A	-3.0439
92	P	A	0.0000
93	N	A	-2.4965
94	H	A	-2.2528
95	F	A	-1.2918
96	R	A	-1.5804
97	P	A	-0.5399
98	A	A	-0.4034
99	G	A	-0.7144
100	L	A	0.0000
101	P	A	-1.6265
102	E	A	-2.7564
103	K	A	-2.5768
104	Y	A	-1.7010

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	-0.083	5.1313
4.5	-0.1756	5.1377
5.0	-0.2854	5.152
5.5	-0.3966	5.1742
6.0	-0.4936	5.1964
6.5	-0.5627	5.2105
7.0	-0.6029	5.2168
7.5	-0.6255	5.219
8.0	-0.6392	5.2198
8.5	-0.6435	5.22
9.0	-0.6341	5.2201