Project name: ccb4af940c3d915

Chain sequence(s)	A: RATLSCRASQSVSSSYLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGSSPYTFGQGTKLEIK
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                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ccb4af940c3d915/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)

• Minimal score value: -2.8951
• Maximal score value: 1.5091
• Average score: -0.7203
• Total score value: -65.5498

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	-2.6043
2	A	A	-1.1898
3	T	A	-0.5223
4	L	A	0.0000
5	S	A	-0.8988
6	C	A	-1.2733
7	R	A	-2.5491
8	A	A	-1.5878
9	S	A	-1.3838
10	Q	A	-1.7813
11	S	A	-1.3068
12	V	A	-0.7714
13	S	A	-0.3111
14	S	A	-0.2528
15	S	A	0.1481
16	Y	A	0.7158
17	L	A	0.0000
18	A	A	0.0000
19	W	A	0.0000
20	Y	A	0.0306
21	Q	A	0.0000
22	Q	A	-1.4225
23	K	A	-1.8051
24	P	A	-1.0947
25	G	A	-1.3669
26	Q	A	-2.0350
27	A	A	-1.3319
28	P	A	-1.3747
29	R	A	-1.8585
30	L	A	-0.2976
31	L	A	0.0000
32	I	A	0.0000
33	Y	A	0.6576
34	G	A	0.1698
35	A	A	0.0000
36	S	A	-0.5298
37	S	A	-0.6080
38	R	A	-1.3859
39	A	A	-0.6277
40	T	A	-0.4729
41	G	A	-0.8162
42	I	A	-0.9469
43	P	A	-1.2316
44	D	A	-2.3774
45	R	A	-1.9365
46	F	A	0.0000
47	S	A	-0.9088
48	G	A	0.0000
49	S	A	-0.6481
50	G	A	-1.0131
51	S	A	-1.0059
52	G	A	-1.1743
53	T	A	-1.7043
54	D	A	-2.1075
55	F	A	0.0000
56	T	A	-0.7720
57	L	A	0.0000
58	T	A	-0.7456
59	I	A	0.0000
60	S	A	-2.0824
61	R	A	-2.8951
62	L	A	-1.7990
63	E	A	-1.8816
64	P	A	-1.3067
65	E	A	-2.1172
66	D	A	0.0000
67	F	A	-0.8882
68	A	A	0.0000
69	V	A	-0.9413
70	Y	A	0.0000
71	Y	A	-0.0849
72	C	A	0.0000
73	Q	A	0.0000
74	Q	A	0.7501
75	Y	A	0.7832
76	G	A	0.0416
77	S	A	-0.0654
78	S	A	-0.0718
79	P	A	0.3525
80	Y	A	1.3715
81	T	A	1.0827
82	F	A	1.5091
83	G	A	-0.2593
84	Q	A	-1.0760
85	G	A	-0.7884
86	T	A	-1.3041
87	K	A	-2.1144
88	L	A	-1.1248
89	E	A	-1.4985
90	I	A	0.3190
91	K	A	-1.1503

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	-0.8399	3.8749
4.5	-0.8847	3.8749
5.0	-0.9378	3.8749
5.5	-0.9914	3.8749
6.0	-1.0368	3.8749
6.5	-1.0661	3.8749
7.0	-1.0769	3.8749
7.5	-1.0741	3.8749
8.0	-1.0627	3.8749
8.5	-1.0438	3.8747
9.0	-1.0182	3.8741