Project name: h4A12-BSA-2

Chain sequence(s)	A: PVTLEQSPKELTAKEGEKVELNCVLRDSSCPLPSASTYWLRQKPGATKKESLSNGGRFVLTTNKTSKSSTLTITSAKPEDTATYICKAYPGGYCDGIYYYEGGGTKLTVKA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f4dc6a3efff935f/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)

• Minimal score value: -3.847
• Maximal score value: 2.2193
• Average score: -1.0315
• Total score value: -114.496

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	P	A	-0.8890
2	V	A	-1.1516
3	T	A	-1.2735
4	L	A	0.0000
5	E	A	-2.1039
6	Q	A	-1.6083
7	S	A	-1.9860
8	P	A	-2.3233
9	K	A	-3.3509
10	E	A	-3.1974
11	L	A	-1.5620
12	T	A	-1.1515
13	A	A	0.0000
14	K	A	-3.6966
15	E	A	-3.8470
16	G	A	-2.9466
17	E	A	-3.8297
18	K	A	-3.4587
19	V	A	0.0000
20	E	A	-2.3308
21	L	A	0.0000
22	N	A	-1.3077
23	C	A	0.0000
24	V	A	-0.8993
25	L	A	0.0000
26	R	A	-2.3296
27	D	A	-1.5290
28	S	A	-0.9807
29	S	A	-0.8903
30	C	A	0.0000
31	P	A	-0.8648
32	L	A	0.0000
33	P	A	-0.8991
34	S	A	-0.9154
35	A	A	-0.1924
36	S	A	0.0000
37	T	A	0.0421
38	Y	A	0.5540
39	W	A	0.0000
40	L	A	-1.0751
41	R	A	-1.7699
42	Q	A	-2.2516
43	K	A	-2.0744
44	P	A	-1.0278
45	G	A	-0.9992
46	A	A	-1.5109
47	T	A	-1.5475
48	K	A	-2.8563
49	K	A	-2.8777
50	E	A	-2.5278
51	S	A	-1.1344
52	L	A	-0.4759
53	S	A	-0.6898
54	N	A	-1.2372
55	G	A	-1.1185
56	G	A	-0.9670
57	R	A	-0.9447
58	F	A	-0.1538
59	V	A	0.3050
60	L	A	0.2090
61	T	A	-0.2289
62	T	A	-0.8946
63	N	A	-1.8404
64	K	A	-2.3536
65	T	A	-1.3546
66	S	A	-1.2084
67	K	A	-1.6184
68	S	A	-1.2269
69	S	A	0.0000
70	T	A	-0.4324
71	L	A	0.0000
72	T	A	-0.9036
73	I	A	0.0000
74	T	A	-1.4323
75	S	A	-2.1282
76	A	A	0.0000
77	K	A	-2.8844
78	P	A	-2.4007
79	E	A	-2.4988
80	D	A	0.0000
81	T	A	-1.5214
82	A	A	0.0000
83	T	A	-1.7330
84	Y	A	0.0000
85	I	A	0.0000
86	C	A	0.0000
87	K	A	-0.3694
88	A	A	0.0000
89	Y	A	1.0103
90	P	A	0.0000
91	G	A	0.0450
92	G	A	0.3981
93	Y	A	1.3738
94	C	A	0.0000
95	D	A	-1.2838
96	G	A	-0.1524
97	I	A	1.4560
98	Y	A	2.2193
99	Y	A	1.6079
100	Y	A	0.0000
101	E	A	-1.4782
102	G	A	-1.6272
103	G	A	-1.7141
104	G	A	-1.9337
105	T	A	0.0000
106	K	A	-3.0245
107	L	A	0.0000
108	T	A	-1.7367
109	V	A	0.0000
110	K	A	-3.1383
111	A	A	-1.8430

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	-1.1057	3.0514
4.5	-1.1689	3.0052
5.0	-1.2495	2.9491
5.5	-1.3276	2.889
6.0	-1.3776	2.8273
6.5	-1.3745	2.7653
7.0	-1.3135	2.7032
7.5	-1.2138	2.6416
8.0	-1.0961	2.5813
8.5	-0.9712	2.5246
9.0	-0.8436	2.4751