Project name: 887f6e9c9bd648e

Chain sequence(s)	A: PIWLVEESDISVLMKEYDVEIKKPEDLNKVVKDPNSVPILVEYLKKIGYNWEKDEPPLGRNKTKKEGSIIELKLGENKYLRIRLCCDPSSFDYCGRPGCKEKVEKALKEIP
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                                          (00:02:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/887f6e9c9bd648e/tmp/folded.pdb                (00:02:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:25)

• Minimal score value: -4.2344
• Maximal score value: 1.2249
• Average score: -1.3315
• Total score value: -147.8

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	0.1299
2	I	A	1.0155
3	W	A	0.8921
4	L	A	0.9027
5	V	A	0.2912
6	E	A	-0.8905
7	E	A	-1.9854
8	S	A	-1.5669
9	D	A	-2.3090
10	I	A	0.5644
11	S	A	0.3774
12	V	A	1.2249
13	L	A	0.0000
14	M	A	-0.2377
15	K	A	-1.9544
16	E	A	-1.8565
17	Y	A	-0.0004
18	D	A	0.0000
19	V	A	-1.2012
20	E	A	-2.1812
21	I	A	0.0000
22	K	A	-3.4621
23	K	A	-3.0589
24	P	A	-1.9155
25	E	A	-2.9086
26	D	A	0.0000
27	L	A	0.0000
28	N	A	-2.6195
29	K	A	-2.7665
30	V	A	0.0000
31	V	A	0.0000
32	K	A	-2.8483
33	D	A	-2.2180
34	P	A	-1.9853
35	N	A	-1.7172
36	S	A	0.0000
37	V	A	-0.9524
38	P	A	-0.5194
39	I	A	0.2901
40	L	A	0.0000
41	V	A	-1.2489
42	E	A	-2.1346
43	Y	A	-1.0901
44	L	A	0.0000
45	K	A	-2.7457
46	K	A	-2.4532
47	I	A	-0.6749
48	G	A	-1.4238
49	Y	A	0.0000
50	N	A	-2.5696
51	W	A	-2.9723
52	E	A	-3.7122
53	K	A	-3.6573
54	D	A	-3.8242
55	E	A	-3.6378
56	P	A	-3.0969
57	P	A	0.0000
58	L	A	-0.9189
59	G	A	0.0000
60	R	A	-0.9930
61	N	A	-2.0451
62	K	A	-2.7684
63	T	A	-2.0190
64	K	A	-2.3524
65	K	A	-2.7437
66	E	A	-1.7570
67	G	A	0.0000
68	S	A	0.0000
69	I	A	0.0000
70	I	A	0.0000
71	E	A	0.0000
72	L	A	0.0000
73	K	A	-2.6252
74	L	A	-1.4113
75	G	A	-1.8720
76	E	A	-3.1087
77	N	A	-2.8406
78	K	A	-2.7765
79	Y	A	-1.7910
80	L	A	-0.9597
81	R	A	-0.5353
82	I	A	0.0000
83	R	A	0.3525
84	L	A	0.2734
85	C	A	0.0000
86	C	A	-0.9546
87	D	A	-0.7247
88	P	A	0.0000
89	S	A	0.1730
90	S	A	0.0000
91	F	A	0.5971
92	D	A	-1.7293
93	Y	A	0.5817
94	C	A	-0.1579
95	G	A	-1.3500
96	R	A	-2.1727
97	P	A	-2.1066
98	G	A	-2.5037
99	C	A	0.0000
100	K	A	-3.8694
101	E	A	-4.2344
102	K	A	-3.8013
103	V	A	0.0000
104	E	A	-3.9319
105	K	A	-4.1924
106	A	A	-3.1463
107	L	A	-2.1019
108	K	A	-2.9988
109	E	A	-3.0889
110	I	A	-1.6017
111	P	A	-0.8852

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	-1.1854	3.4297
4.5	-1.3103	3.1726
5.0	-1.4646	2.8792
5.5	-1.6133	2.5944
6.0	-1.7129	2.569
6.5	-1.7255	2.5437
7.0	-1.6466	2.5187
7.5	-1.5062	2.4949
8.0	-1.3351	2.474
8.5	-1.1474	2.4589
9.0	-0.9475	2.4506