Project name: 4145d7ff26394f3

Chain sequence(s)	A: ELTQTPLSSPVTLGQPASISCRSSQSLVHSNGNTYLSWLQQRPGQPPRLLIYRISNRFSGVPDRFSGSGAGTDFTLKISRVEAEDVGVYYCMQGTQFPITFGQGTRLEIK
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                                          (00:01:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4145d7ff26394f3/tmp/folded.pdb                (00:01:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)

• Minimal score value: -2.9287
• Maximal score value: 2.0793
• Average score: -0.5796
• Total score value: -63.7559

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	-1.9406
2	L	A	0.0000
3	T	A	-1.0190
4	Q	A	0.0000
5	T	A	-0.1537
6	P	A	0.2865
7	L	A	1.0853
8	S	A	0.0789
9	S	A	-0.3923
10	P	A	-1.0766
11	V	A	0.0000
12	T	A	-0.8984
13	L	A	-0.6198
14	G	A	-1.2807
15	Q	A	-1.6495
16	P	A	-1.7252
17	A	A	0.0000
18	S	A	-0.6800
19	I	A	0.0000
20	S	A	-0.9155
21	C	A	0.0000
22	R	A	-2.7737
23	S	A	0.0000
24	S	A	-1.8580
25	Q	A	-1.9457
26	S	A	-0.9254
27	L	A	0.0000
28	V	A	0.4347
29	H	A	-0.7065
30	S	A	-0.9800
31	N	A	-1.6378
32	G	A	-1.0760
33	N	A	-0.8917
34	T	A	0.0000
35	Y	A	-0.1367
36	L	A	0.0000
37	S	A	0.2273
38	W	A	0.0000
39	L	A	0.0366
40	Q	A	0.0000
41	Q	A	-1.2850
42	R	A	-1.6658
43	P	A	-1.0462
44	G	A	-1.3386
45	Q	A	-1.9894
46	P	A	-1.5554
47	P	A	-1.4856
48	R	A	-1.7856
49	L	A	-0.1525
50	L	A	0.0000
51	I	A	0.0000
52	Y	A	-0.3457
53	R	A	-1.6159
54	I	A	-0.9300
55	S	A	-1.0508
56	N	A	-1.3904
57	R	A	-1.1111
58	F	A	0.3887
59	S	A	0.0370
60	G	A	-0.4531
61	V	A	-0.5465
62	P	A	-1.0481
63	D	A	-2.3623
64	R	A	-2.0788
65	F	A	0.0000
66	S	A	-1.2830
67	G	A	0.0000
68	S	A	-1.0929
69	G	A	-1.2587
70	A	A	-0.6513
71	G	A	-0.7660
72	T	A	-1.6526
73	D	A	-2.6909
74	F	A	0.0000
75	T	A	-1.1081
76	L	A	0.0000
77	K	A	-1.5763
78	I	A	0.0000
79	S	A	-2.2134
80	R	A	-2.9287
81	V	A	0.0000
82	E	A	-2.0969
83	A	A	-1.1830
84	E	A	-2.0230
85	D	A	0.0000
86	V	A	-0.7465
87	G	A	0.0000
88	V	A	-0.0239
89	Y	A	0.0000
90	Y	A	0.4435
91	C	A	0.0000
92	M	A	1.3216
93	Q	A	0.0000
94	G	A	0.7457
95	T	A	0.0000
96	Q	A	0.5536
97	F	A	1.9358
98	P	A	1.6809
99	I	A	2.0793
100	T	A	1.3035
101	F	A	1.6978
102	G	A	0.0000
103	Q	A	-0.4693
104	G	A	0.0000
105	T	A	0.0000
106	R	A	-0.4146
107	L	A	0.0000
108	E	A	-1.0937
109	I	A	-0.7350
110	K	A	-1.5652

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	-0.3105	5.7983
4.5	-0.3573	5.7983
5.0	-0.4122	5.7983
5.5	-0.4667	5.7983
6.0	-0.5128	5.7983
6.5	-0.5454	5.7983
7.0	-0.5643	5.7983
7.5	-0.5734	5.7983
8.0	-0.5764	5.7983
8.5	-0.5743	5.7983
9.0	-0.5658	5.7983