Project name: 904b214a326f3d2

Chain sequence(s)	A: DSLAVSLGERATINCKSSQSVLYSSNNKNYLAWYQQKPGQPPKLLIYWASTRESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQQYYSTPFTLLPGTKVDIK
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                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/904b214a326f3d2/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)

• Minimal score value: -2.9234
• Maximal score value: 2.2339
• Average score: -0.5735
• Total score value: -60.2125

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	D	A	-2.3125
2	S	A	-1.4630
3	L	A	-0.7083
4	A	A	-0.4358
5	V	A	0.0000
6	S	A	-0.7480
7	L	A	0.0400
8	G	A	-1.1245
9	E	A	-2.2605
10	R	A	-2.6608
11	A	A	0.0000
12	T	A	-0.9333
13	I	A	0.0000
14	N	A	-2.2473
15	C	A	0.0000
16	K	A	-2.9234
17	S	A	-1.5494
18	S	A	-1.2846
19	Q	A	-1.3806
20	S	A	-0.7482
21	V	A	0.0000
22	L	A	0.2371
23	Y	A	0.2617
24	S	A	-0.5880
25	S	A	-0.7389
26	N	A	-1.2219
27	N	A	-1.5506
28	K	A	-0.8800
29	N	A	-0.0708
30	Y	A	0.5469
31	L	A	0.0000
32	A	A	0.0000
33	W	A	0.0000
34	Y	A	0.0284
35	Q	A	0.0000
36	Q	A	-1.2428
37	K	A	-1.6320
38	P	A	-1.0422
39	G	A	-1.3097
40	Q	A	-1.8545
41	P	A	-1.4217
42	P	A	-1.2927
43	K	A	-1.5588
44	L	A	-0.4146
45	L	A	0.0000
46	I	A	0.0000
47	Y	A	0.3771
48	W	A	0.3810
49	A	A	0.0000
50	S	A	-0.4245
51	T	A	-0.4362
52	R	A	-1.2075
53	E	A	-1.0758
54	S	A	-0.8414
55	G	A	-1.0760
56	V	A	0.0000
57	P	A	-1.4511
58	D	A	-2.2316
59	R	A	-1.6175
60	F	A	0.0000
61	S	A	-0.8661
62	G	A	-0.3254
63	S	A	-0.7761
64	G	A	-1.3016
65	S	A	-1.1504
66	G	A	-0.9773
67	T	A	-1.8114
68	D	A	-2.8913
69	F	A	0.0000
70	T	A	-1.3339
71	L	A	0.0000
72	T	A	-0.7552
73	I	A	0.0000
74	S	A	-1.7219
75	S	A	-1.5874
76	L	A	0.0000
77	Q	A	-1.1359
78	A	A	-0.6563
79	E	A	-1.8865
80	D	A	0.0000
81	V	A	-0.4589
82	A	A	0.0000
83	V	A	-0.5662
84	Y	A	0.0000
85	Y	A	0.1247
86	C	A	0.0000
87	Q	A	0.9238
88	Q	A	0.7514
89	Y	A	1.3509
90	Y	A	1.0617
91	S	A	0.5234
92	T	A	0.5412
93	P	A	0.8930
94	F	A	2.2339
95	T	A	1.6360
96	L	A	1.9524
97	L	A	0.6543
98	P	A	-0.5612
99	G	A	-0.6615
100	T	A	0.0000
101	K	A	-1.7027
102	V	A	0.0000
103	D	A	-0.4251
104	I	A	-0.0296
105	K	A	-1.1885

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	-0.3161	5.5977
4.5	-0.3626	5.5977
5.0	-0.4164	5.5977
5.5	-0.4683	5.5977
6.0	-0.5079	5.5977
6.5	-0.5257	5.5977
7.0	-0.5197	5.5977
7.5	-0.4975	5.5977
8.0	-0.4661	5.5977
8.5	-0.4273	5.5975
9.0	-0.3795	5.597