Project name: 385

Chain sequence(s)	A: AFYAGSVILTSSDPAVVAATLAQIQALPGVKSAKVVGPSVIGVVLEPGADPQALANQIIALPNVKGVVISEFSSEADAENSIDTSLAEQCVGKVVVNLSK
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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c9fae65f3c218e1/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)

• Minimal score value: -2.4952
• Maximal score value: 0.9486
• Average score: -0.6542
• Total score value: -65.4191

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	A	A	-0.2780
2	F	A	-0.7913
3	Y	A	-0.8952
4	A	A	0.0000
5	G	A	0.0000
6	S	A	0.3143
7	V	A	0.0000
8	I	A	0.2514
9	L	A	0.0000
10	T	A	-0.9402
11	S	A	-0.8283
12	S	A	-1.0003
13	D	A	-1.6360
14	P	A	-0.9229
15	A	A	-0.3486
16	V	A	-0.3391
17	V	A	0.0000
18	A	A	-0.0122
19	A	A	0.0253
20	T	A	0.0000
21	L	A	-0.0706
22	A	A	-0.5663
23	Q	A	-0.8485
24	I	A	0.0000
25	Q	A	-1.5975
26	A	A	-0.6828
27	L	A	0.0000
28	P	A	-0.8917
29	G	A	-1.5263
30	V	A	-1.4341
31	K	A	-2.3299
32	S	A	-1.6558
33	A	A	0.0000
34	K	A	-0.3769
35	V	A	0.8792
36	V	A	0.5530
37	G	A	0.3370
38	P	A	-0.2224
39	S	A	-0.1483
40	V	A	0.5830
41	I	A	0.0000
42	G	A	0.0000
43	V	A	0.0000
44	V	A	0.0000
45	L	A	0.0000
46	E	A	-2.2576
47	P	A	-1.6216
48	G	A	-1.2588
49	A	A	-1.8146
50	D	A	-2.4042
51	P	A	-1.6581
52	Q	A	-2.0286
53	A	A	-1.6551
54	L	A	0.0000
55	A	A	0.0000
56	N	A	-1.6688
57	Q	A	-1.3061
58	I	A	0.0000
59	I	A	-0.8477
60	A	A	-0.7586
61	L	A	-0.5727
62	P	A	-0.6239
63	N	A	-0.8377
64	V	A	0.0000
65	K	A	-1.7732
66	G	A	0.0000
67	V	A	0.0000
68	V	A	0.6365
69	I	A	0.0000
70	S	A	0.3276
71	E	A	-0.5339
72	F	A	0.0000
73	S	A	-0.9449
74	S	A	-1.4032
75	E	A	-2.4952
76	A	A	-1.8749
77	D	A	-1.9785
78	A	A	0.0000
79	E	A	-2.4298
80	N	A	-2.0655
81	S	A	-1.1274
82	I	A	0.0000
83	D	A	-1.3848
84	T	A	-0.5062
85	S	A	-0.5472
86	L	A	-0.6183
87	A	A	-0.8923
88	E	A	-1.9270
89	Q	A	-1.3784
90	C	A	-0.3847
91	V	A	0.9486
92	G	A	0.1503
93	K	A	-0.7289
94	V	A	0.8250
95	V	A	0.3430
96	V	A	0.0000
97	N	A	-0.5921
98	L	A	-0.9614
99	S	A	-1.2956
100	K	A	-2.0926

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	-0.115	2.3851
4.5	-0.1861	2.2283
5.0	-0.2715	2.06
5.5	-0.3562	1.9263
6.0	-0.4239	1.9263
6.5	-0.4636	1.9263
7.0	-0.4744	1.9263
7.5	-0.4643	1.9263
8.0	-0.4413	1.9263
8.5	-0.4076	1.9263
9.0	-0.3631	1.9263