Project name: 74d8b9f0ebaca5a

Chain sequence(s)	A: SFLSASVGDRVTITCRASQVINNFLAWYQQKPGQVPKLLIYAASALQSGVPATFSGSGSGTEFTLTITSLQPEDFATYYCQQLNTYPITFGPGTRVDVK
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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/74d8b9f0ebaca5a/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)

• Minimal score value: -2.4375
• Maximal score value: 1.3651
• Average score: -0.2902
• Total score value: -28.733

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	S	A	0.2763
2	F	A	0.9377
3	L	A	0.3017
4	S	A	-0.5953
5	A	A	0.0000
6	S	A	-0.3944
7	V	A	0.1517
8	G	A	-0.8106
9	D	A	-1.6416
10	R	A	-2.2103
11	V	A	0.0000
12	T	A	-0.5683
13	I	A	0.0000
14	T	A	-0.7668
15	C	A	-1.3156
16	R	A	-2.4375
17	A	A	-1.3966
18	S	A	-1.0337
19	Q	A	-1.0782
20	V	A	0.3089
21	I	A	0.0000
22	N	A	-1.0741
23	N	A	-0.5514
24	F	A	1.0899
25	L	A	0.0000
26	A	A	0.0000
27	W	A	0.0000
28	Y	A	0.2535
29	Q	A	0.0000
30	Q	A	-0.8917
31	K	A	-1.3821
32	P	A	-0.8241
33	G	A	-0.9511
34	Q	A	-1.0333
35	V	A	0.5481
36	P	A	-0.3044
37	K	A	-0.9364
38	L	A	0.0823
39	L	A	0.0000
40	I	A	0.0000
41	Y	A	1.0722
42	A	A	0.4772
43	A	A	0.0000
44	S	A	-0.0487
45	A	A	0.2785
46	L	A	0.4204
47	Q	A	-0.2050
48	S	A	-0.4222
49	G	A	-0.5475
50	V	A	-0.2831
51	P	A	-0.2530
52	A	A	-0.0603
53	T	A	-0.3766
54	F	A	0.0000
55	S	A	-0.1461
56	G	A	-0.1543
57	S	A	-0.7684
58	G	A	-1.4138
59	S	A	-1.1519
60	G	A	-0.8661
61	T	A	-1.4651
62	E	A	-2.3416
63	F	A	0.0000
64	T	A	-0.7972
65	L	A	0.0000
66	T	A	-0.5300
67	I	A	0.0000
68	T	A	-1.1250
69	S	A	-1.0622
70	L	A	0.0000
71	Q	A	-1.0527
72	P	A	-1.0145
73	E	A	-1.9536
74	D	A	0.0000
75	F	A	-0.9926
76	A	A	0.0000
77	T	A	0.0000
78	Y	A	0.0000
79	Y	A	0.0677
80	C	A	0.0000
81	Q	A	0.9483
82	Q	A	0.7000
83	L	A	1.3547
84	N	A	0.4363
85	T	A	0.8032
86	Y	A	1.3651
87	P	A	1.0451
88	I	A	1.2933
89	T	A	1.0115
90	F	A	1.3635
91	G	A	0.1763
92	P	A	-0.1930
93	G	A	-0.1083
94	T	A	-0.5219
95	R	A	-1.3398
96	V	A	0.0000
97	D	A	-1.1446
98	V	A	0.1481
99	K	A	-1.1079

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	0.0426	3.8608
4.5	0.0111	3.8608
5.0	-0.0276	3.8608
5.5	-0.0662	3.8608
6.0	-0.0971	3.8608
6.5	-0.1147	3.8608
7.0	-0.1189	3.8608
7.5	-0.1147	3.8608
8.0	-0.1063	3.8608
8.5	-0.095	3.8608
9.0	-0.0801	3.8608