Project name: c52461051c18096

Chain sequence(s)	A: ERATLSCRASQSVRSNLAWYQQKPGQAPRLLIYGTSSRATGVPARFSASGSGTEFTLTISSLQSEDFAIYYCQQYDNWPPWTFGQGTKV
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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c52461051c18096/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)

• Minimal score value: -2.8704
• Maximal score value: 1.8656
• Average score: -0.6765
• Total score value: -60.2106

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	-2.8227
2	R	A	-2.8704
3	A	A	-1.1983
4	T	A	-0.4718
5	L	A	0.0000
6	S	A	-0.8899
7	C	A	-1.4789
8	R	A	-2.6830
9	A	A	-1.6445
10	S	A	-1.4443
11	Q	A	-2.0786
12	S	A	-2.0129
13	V	A	0.0000
14	R	A	-2.6443
15	S	A	-1.4629
16	N	A	-1.0872
17	L	A	0.0000
18	A	A	0.0000
19	W	A	0.0000
20	Y	A	0.1582
21	Q	A	0.0000
22	Q	A	-1.1280
23	K	A	-1.4094
24	P	A	-0.9149
25	G	A	-1.3331
26	Q	A	-1.9379
27	A	A	-1.2331
28	P	A	-1.2218
29	R	A	-1.4864
30	L	A	-0.2644
31	L	A	0.0000
32	I	A	0.0000
33	Y	A	0.1997
34	G	A	-0.6107
35	T	A	-0.6751
36	S	A	-0.5334
37	S	A	-0.6692
38	R	A	-1.1732
39	A	A	-0.6734
40	T	A	-0.4971
41	G	A	-0.5664
42	V	A	-0.5435
43	P	A	-0.3852
44	A	A	-0.3686
45	R	A	-0.6231
46	F	A	0.0000
47	S	A	-0.4896
48	A	A	0.0000
49	S	A	-0.5693
50	G	A	-1.2928
51	S	A	-1.6891
52	G	A	-2.0231
53	T	A	-2.2482
54	E	A	-2.6288
55	F	A	0.0000
56	T	A	-0.7701
57	L	A	0.0000
58	T	A	-0.5507
59	I	A	0.0000
60	S	A	-1.3801
61	S	A	-1.5563
62	L	A	-1.4783
63	Q	A	-1.7835
64	S	A	-1.0028
65	E	A	-1.7767
66	D	A	0.0000
67	F	A	0.5239
68	A	A	0.0000
69	I	A	-0.3571
70	Y	A	0.0000
71	Y	A	0.0434
72	C	A	0.3954
73	Q	A	0.0000
74	Q	A	0.2809
75	Y	A	0.5872
76	D	A	0.0000
77	N	A	-0.7957
78	W	A	0.7078
79	P	A	0.3251
80	P	A	0.5952
81	W	A	1.5943
82	T	A	1.4269
83	F	A	1.8656
84	G	A	-0.0489
85	Q	A	-0.9987
86	G	A	-0.6734
87	T	A	-0.9636
88	K	A	-1.1869
89	V	A	0.3871

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	-0.4593	6.6795
4.5	-0.487	6.6795
5.0	-0.5229	6.6795
5.5	-0.5597	6.6795
6.0	-0.5899	6.6795
6.5	-0.6059	6.6795
7.0	-0.6047	6.6795
7.5	-0.5915	6.6795
8.0	-0.5728	6.6795
8.5	-0.5521	6.6793
9.0	-0.531	6.679