Project name: 8d572f2a3970f05

Chain sequence(s)	A: QLELTQPPSASASLGASVKVTCTLSRGYDSYAIAWHQQQPERGLRYLMKINSDGSHTRGDAIPDRFSGSSSGTERILTISSLQSEDEADYYCQTWGSDIQVFGGGTRLTVL
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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8d572f2a3970f05/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:56)

• Minimal score value: -2.8222
• Maximal score value: 1.7555
• Average score: -0.712
• Total score value: -79.0312

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	Q	A	-1.9721
2	L	A	0.0000
3	E	A	-2.1666
4	L	A	0.0000
5	T	A	-0.6243
6	Q	A	-0.5295
7	P	A	-0.7133
8	P	A	-1.0351
9	S	A	-1.1965
10	A	A	-1.1422
11	S	A	-0.3553
12	A	A	0.2276
13	S	A	0.9754
14	L	A	1.3846
15	G	A	-0.0088
16	A	A	0.1299
17	S	A	-0.6963
18	V	A	0.0000
19	K	A	-1.7635
20	V	A	0.0000
21	T	A	-0.5845
22	C	A	0.0000
23	T	A	-1.1227
24	L	A	0.0000
25	S	A	-2.1840
26	R	A	-2.8033
27	G	A	-1.7848
28	Y	A	-1.5967
29	D	A	-2.4123
30	S	A	-1.1654
31	Y	A	-0.3769
32	A	A	-0.5562
33	I	A	0.0000
34	A	A	0.0000
35	W	A	0.0000
36	H	A	0.0000
37	Q	A	-0.5882
38	Q	A	-1.0907
39	Q	A	0.0000
40	P	A	-1.6154
41	E	A	-2.7751
42	R	A	-2.8222
43	G	A	-1.3379
44	L	A	0.2671
45	R	A	-0.5993
46	Y	A	0.0087
47	L	A	0.0000
48	M	A	0.0000
49	K	A	-0.7839
50	I	A	0.0000
51	N	A	-1.4353
52	S	A	-1.7650
53	D	A	-2.3470
54	G	A	-1.4517
55	S	A	-1.1221
56	H	A	-1.1585
57	T	A	-1.0871
58	R	A	-1.7317
59	G	A	-1.4497
60	D	A	-2.0415
61	A	A	-1.2192
62	I	A	0.0000
63	P	A	-1.4346
64	D	A	-2.1491
65	R	A	-1.3862
66	F	A	0.0000
67	S	A	-1.0439
68	G	A	0.0000
69	S	A	-0.9040
70	S	A	-1.2657
71	S	A	-1.1893
72	G	A	-1.6452
73	T	A	-1.5778
74	E	A	-1.1535
75	R	A	0.0000
76	I	A	-0.5107
77	L	A	0.0000
78	T	A	-0.8282
79	I	A	0.0000
80	S	A	-0.9355
81	S	A	-0.5649
82	L	A	0.0000
83	Q	A	-0.8390
84	S	A	-0.7541
85	E	A	-1.6338
86	D	A	0.0000
87	E	A	-1.8433
88	A	A	0.0000
89	D	A	-1.2440
90	Y	A	0.0000
91	Y	A	0.1914
92	C	A	0.0000
93	Q	A	0.0000
94	T	A	0.0000
95	W	A	0.2522
96	G	A	-0.3269
97	S	A	-0.9185
98	D	A	-1.5923
99	I	A	-0.2486
100	Q	A	-0.5208
101	V	A	0.1817
102	F	A	0.9104
103	G	A	0.0752
104	G	A	-0.6294
105	G	A	-0.6713
106	T	A	0.0000
107	R	A	-2.3861
108	L	A	0.0000
109	T	A	-0.3799
110	V	A	0.3975
111	L	A	1.7555

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	-0.6116	3.0497
4.5	-0.6874	3.0016
5.0	-0.7757	2.933
5.5	-0.8677	2.8552
6.0	-0.9549	2.7805
6.5	-1.0301	2.721
7.0	-1.0898	2.6851
7.5	-1.1358	2.669
8.0	-1.1697	2.6631
8.5	-1.191	2.6611
9.0	-1.1988	2.6604