Project name: 86b6dec7499ba97

Chain sequence(s)	A: VVLAALLQGVHTQAQLLESGGGLVSPGESLRLSCVASESIFNGNPMAWYRQAPGKQREAVATVDTDGETSYIDSVKGRFAISREDAQNSVYLQMNSLKPEDTGTYYCNRATLTAFITNWGRGTQVTVSS
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                                          (00:01:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/86b6dec7499ba97/tmp/folded.pdb                (00:01:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:20)

• Minimal score value: -3.3009
• Maximal score value: 3.4046
• Average score: -0.6558
• Total score value: -84.6046

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	V	A	3.0469
2	V	A	3.4046
3	L	A	3.1219
4	A	A	2.1694
5	A	A	1.7586
6	L	A	2.1347
7	L	A	1.8754
8	Q	A	0.1824
9	G	A	0.2766
10	V	A	0.8171
11	H	A	-0.7920
12	T	A	-0.9928
13	Q	A	-1.5020
14	A	A	-1.5538
15	Q	A	-1.1572
16	L	A	0.0000
17	L	A	1.1391
18	E	A	0.0000
19	S	A	-0.5094
20	G	A	-1.0703
21	G	A	-0.7788
22	G	A	0.0155
23	L	A	1.2832
24	V	A	0.1846
25	S	A	-0.5986
26	P	A	-1.3357
27	G	A	-1.6120
28	E	A	-1.9443
29	S	A	-1.6451
30	L	A	-1.1924
31	R	A	-2.1101
32	L	A	0.0000
33	S	A	-0.2179
34	C	A	0.0000
35	V	A	0.5858
36	A	A	0.0000
37	S	A	-1.3452
38	E	A	-2.7505
39	S	A	-1.6997
40	I	A	-1.2869
41	F	A	0.0000
42	N	A	-2.5840
43	G	A	-1.7990
44	N	A	-1.3974
45	P	A	-1.6058
46	M	A	0.0000
47	A	A	0.0000
48	W	A	0.0000
49	Y	A	0.0000
50	R	A	0.0000
51	Q	A	-1.9364
52	A	A	-1.7181
53	P	A	-1.3357
54	G	A	-1.7900
55	K	A	-2.9988
56	Q	A	-2.8802
57	R	A	-2.4517
58	E	A	-1.9538
59	A	A	-0.3945
60	V	A	0.0000
61	A	A	0.0000
62	T	A	-0.6447
63	V	A	0.0000
64	D	A	-2.5839
65	T	A	-2.4725
66	D	A	-2.9078
67	G	A	-2.6739
68	E	A	-2.9257
69	T	A	-1.5208
70	S	A	-0.9366
71	Y	A	-0.6278
72	I	A	-0.8320
73	D	A	-2.2035
74	S	A	-1.6531
75	V	A	0.0000
76	K	A	-2.4784
77	G	A	-1.7414
78	R	A	-1.3364
79	F	A	0.0000
80	A	A	-0.7927
81	I	A	0.0000
82	S	A	-1.1346
83	R	A	-1.9672
84	E	A	-2.5241
85	D	A	-3.3009
86	A	A	-1.8243
87	Q	A	-2.2700
88	N	A	-2.2414
89	S	A	0.0000
90	V	A	0.0000
91	Y	A	-0.5955
92	L	A	0.0000
93	Q	A	-1.2403
94	M	A	0.0000
95	N	A	-1.6809
96	S	A	-1.4163
97	L	A	0.0000
98	K	A	-2.0467
99	P	A	-1.6610
100	E	A	-2.2614
101	D	A	0.0000
102	T	A	-0.9337
103	G	A	0.0000
104	T	A	-0.9716
105	Y	A	0.0000
106	Y	A	0.0000
107	C	A	0.0000
108	N	A	0.0000
109	R	A	-0.8689
110	A	A	-0.1366
111	T	A	0.9071
112	L	A	1.7688
113	T	A	1.1834
114	A	A	1.4315
115	F	A	2.1278
116	I	A	0.8423
117	T	A	0.0959
118	N	A	-1.1069
119	W	A	-0.7036
120	G	A	-0.8986
121	R	A	-1.8883
122	G	A	0.0000
123	T	A	0.0000
124	Q	A	-1.2388
125	V	A	0.0000
126	T	A	-0.1644
127	V	A	0.0000
128	S	A	-0.3448
129	S	A	-0.2651

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	-0.3206	4.963
4.5	-0.3868	4.963
5.0	-0.4667	4.963
5.5	-0.5493	4.963
6.0	-0.6224	4.963
6.5	-0.6763	4.963
7.0	-0.7084	4.963
7.5	-0.7239	4.963
8.0	-0.7279	4.963
8.5	-0.7215	4.963
9.0	-0.7054	4.963