Project name: 71fb29ff93ca00b

Chain sequence(s)	A: ERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQRSNWPRLTFGGGTKVEIK
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                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/71fb29ff93ca00b/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)

• Minimal score value: -2.9409
• Maximal score value: 1.0257
• Average score: -0.7586
• Total score value: -69.7916

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	E	A	-2.8681
2	R	A	-2.9409
3	A	A	-1.3144
4	T	A	-0.5502
5	L	A	0.0000
6	S	A	-0.8667
7	C	A	-1.3325
8	R	A	-2.5546
9	A	A	-1.6345
10	S	A	-1.4041
11	Q	A	-1.8390
12	S	A	-1.3306
13	V	A	0.0000
14	S	A	-0.6866
15	S	A	-0.4115
16	Y	A	0.1000
17	L	A	0.0000
18	A	A	0.0000
19	W	A	0.0000
20	Y	A	0.0793
21	Q	A	0.0000
22	Q	A	-1.2858
23	K	A	-1.6430
24	P	A	-1.0391
25	G	A	-1.3413
26	Q	A	-1.9559
27	A	A	-1.2490
28	P	A	-1.2345
29	R	A	-1.5191
30	L	A	-0.1488
31	L	A	0.0000
32	I	A	0.0000
33	Y	A	0.2664
34	D	A	-0.4192
35	A	A	0.0000
36	S	A	-0.7362
37	N	A	-1.0271
38	R	A	-0.9316
39	A	A	-0.5302
40	T	A	-0.4644
41	G	A	-0.5479
42	I	A	0.0000
43	P	A	-0.3951
44	A	A	-0.3689
45	R	A	-0.7399
46	F	A	0.0000
47	S	A	-0.5740
48	G	A	0.0000
49	S	A	-0.6886
50	G	A	-1.0681
51	S	A	-0.9782
52	G	A	-1.1167
53	T	A	-1.7329
54	D	A	-2.1033
55	F	A	0.0000
56	T	A	-0.7524
57	L	A	0.0000
58	T	A	-0.5870
59	I	A	0.0000
60	S	A	-1.5424
61	S	A	-1.7036
62	L	A	-1.5404
63	E	A	-1.8301
64	P	A	-1.3500
65	E	A	-2.1298
66	D	A	0.0000
67	F	A	-0.8700
68	A	A	0.0000
69	V	A	-0.8297
70	Y	A	0.0000
71	Y	A	0.0532
72	C	A	0.0000
73	Q	A	0.5609
74	Q	A	-0.2427
75	R	A	-0.8777
76	S	A	-0.9858
77	N	A	-1.3652
78	W	A	-0.2952
79	P	A	-0.6852
80	R	A	-1.4743
81	L	A	0.0398
82	T	A	0.2398
83	F	A	1.0257
84	G	A	-0.0528
85	G	A	-0.4409
86	G	A	-0.4995
87	T	A	-1.1109
88	K	A	-2.0182
89	V	A	-1.0778
90	E	A	-1.4740
91	I	A	0.3097
92	K	A	-1.1583

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	-0.7507	2.6271
4.5	-0.7967	2.6271
5.0	-0.8539	2.6271
5.5	-0.9127	2.6271
6.0	-0.9628	2.6271
6.5	-0.9938	2.6271
7.0	-1.0026	2.627
7.5	-0.9954	2.627
8.0	-0.9796	2.627
8.5	-0.9586	2.627
9.0	-0.9331	2.627