Project name: a0e5b207e48bad9

Chain sequence(s)	A: FMLTQPHSVSESPGKTVTISCTRSSGTIASNYVQWYQQRPGSSPTTVIYEDSQRPSEVPNRFSGSIDRSSNSASLTISGLETEDEADYYCQSYDNNQVVFGGGTKLTVL
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                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a0e5b207e48bad9/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)

• Minimal score value: -2.7472
• Maximal score value: 2.2939
• Average score: -0.6349
• Total score value: -69.2016

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	F	A	0.9442
2	M	A	1.4323
3	L	A	0.0000
4	T	A	0.1313
5	Q	A	-0.4614
6	P	A	-0.9479
7	H	A	-1.5437
8	S	A	-1.1301
9	V	A	-0.5515
10	S	A	-0.2447
11	E	A	-0.7726
12	S	A	-0.5765
13	P	A	-1.3134
14	G	A	-1.7251
15	K	A	-2.0930
16	T	A	-1.2747
17	V	A	0.0000
18	T	A	-0.1660
19	I	A	0.0000
20	S	A	-0.2744
21	C	A	0.0000
22	T	A	-0.1646
23	R	A	0.0000
24	S	A	0.0512
25	S	A	-0.1944
26	G	A	-0.5328
27	T	A	-1.0485
28	I	A	0.0000
29	A	A	-0.7686
30	S	A	-0.4315
31	N	A	-0.2045
32	Y	A	0.3842
33	V	A	0.0000
34	Q	A	-0.0310
35	W	A	0.0000
36	Y	A	0.2055
37	Q	A	0.0000
38	Q	A	-1.3740
39	R	A	-2.0315
40	P	A	-1.2535
41	G	A	-0.9973
42	S	A	-0.9566
43	S	A	-0.7699
44	P	A	-0.7310
45	T	A	-0.3346
46	T	A	-0.2540
47	V	A	0.0000
48	I	A	0.0000
49	Y	A	-0.6073
50	E	A	-1.0749
51	D	A	-0.8265
52	S	A	-0.9700
53	Q	A	-1.4972
54	R	A	-1.6745
55	P	A	-1.2254
56	S	A	-1.4873
57	E	A	-2.1291
58	V	A	-1.3609
59	P	A	-1.4181
60	N	A	-1.8892
61	R	A	-1.2706
62	F	A	0.0000
63	S	A	-0.8122
64	G	A	0.0000
65	S	A	-0.8720
66	I	A	-0.8991
67	D	A	-2.1393
68	R	A	-2.6086
69	S	A	-1.5872
70	S	A	-1.2813
71	N	A	-1.5088
72	S	A	-1.0990
73	A	A	0.0000
74	S	A	-0.4031
75	L	A	0.0000
76	T	A	-0.2495
77	I	A	0.0000
78	S	A	-1.2314
79	G	A	-1.5096
80	L	A	0.0000
81	E	A	-2.5480
82	T	A	-1.7377
83	E	A	-2.7472
84	D	A	0.0000
85	E	A	-2.2466
86	A	A	0.0000
87	D	A	-1.5065
88	Y	A	0.0000
89	Y	A	0.2035
90	C	A	0.0000
91	Q	A	0.0000
92	S	A	0.0000
93	Y	A	0.5956
94	D	A	-1.0286
95	N	A	-2.0783
96	N	A	-2.0697
97	Q	A	-1.0134
98	V	A	1.3744
99	V	A	1.8783
100	F	A	2.2939
101	G	A	0.0000
102	G	A	-0.2710
103	G	A	-0.5952
104	T	A	0.0000
105	K	A	-1.9238
106	L	A	0.0000
107	T	A	-0.7101
108	V	A	-0.5473
109	L	A	1.1128

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	-0.5465	4.5046
4.5	-0.5989	4.5046
5.0	-0.6641	4.5046
5.5	-0.732	4.5046
6.0	-0.7913	4.5046
6.5	-0.8332	4.5046
7.0	-0.8552	4.5046
7.5	-0.8615	4.5046
8.0	-0.8577	4.5046
8.5	-0.8472	4.5045
9.0	-0.8323	4.5042