Project name: d8833df5cf27cb0

Chain sequence(s)	A: VVLAALLPGVQAQLHLVESGGGSVQPGESLTLSCEDPQYTLARYRVGWFRQAPGKEREGVACISSSDNRNILDTVKGRFSIFRDTAKGAVNLQMIDLKPEDTGVYYCAAASTSWSDEILCTPQTYDYWGQGTQVTVPS
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d8833df5cf27cb0/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:12)

• Minimal score value: -2.9508
• Maximal score value: 3.4078
• Average score: -0.6241
• Total score value: -86.1266

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	3.0562
2	V	A	3.4078
3	L	A	3.1315
4	A	A	2.1791
5	A	A	1.9114
6	L	A	2.4058
7	L	A	2.3437
8	P	A	0.9824
9	G	A	0.5961
10	V	A	0.9730
11	Q	A	-0.8186
12	A	A	-0.9577
13	Q	A	-1.5900
14	L	A	0.0000
15	H	A	-1.2827
16	L	A	0.0000
17	V	A	0.1456
18	E	A	-0.4438
19	S	A	-0.5817
20	G	A	-0.7282
21	G	A	-0.9035
22	G	A	-0.7615
23	S	A	-0.7474
24	V	A	-1.0055
25	Q	A	-1.9560
26	P	A	-1.8805
27	G	A	-1.7214
28	E	A	-1.6665
29	S	A	-0.8355
30	L	A	-0.2271
31	T	A	-0.2498
32	L	A	0.0000
33	S	A	-0.6393
34	C	A	0.0000
35	E	A	-0.9543
36	D	A	0.0000
37	P	A	-0.7829
38	Q	A	-1.0630
39	Y	A	-0.1053
40	T	A	-0.4663
41	L	A	0.0000
42	A	A	-0.8407
43	R	A	-1.7140
44	Y	A	-0.8961
45	R	A	-1.3188
46	V	A	0.0000
47	G	A	0.0000
48	W	A	0.0000
49	F	A	0.0000
50	R	A	0.0000
51	Q	A	-1.7359
52	A	A	-1.6624
53	P	A	-1.1707
54	G	A	-1.5974
55	K	A	-2.5239
56	E	A	-2.9456
57	R	A	-2.1813
58	E	A	-1.3040
59	G	A	-0.2028
60	V	A	0.0000
61	A	A	0.0000
62	C	A	0.0000
63	I	A	0.0000
64	S	A	0.0000
65	S	A	-1.7189
66	S	A	-1.7360
67	D	A	-2.1481
68	N	A	-2.7342
69	R	A	-2.6316
70	N	A	-1.7885
71	I	A	-1.1975
72	L	A	-1.2029
73	D	A	-2.3592
74	T	A	-1.3467
75	V	A	0.0000
76	K	A	-2.6018
77	G	A	-1.6616
78	R	A	-1.3465
79	F	A	0.0000
80	S	A	-0.7186
81	I	A	0.0000
82	F	A	-0.3549
83	R	A	-0.6697
84	D	A	-0.9923
85	T	A	-0.6079
86	A	A	-0.8130
87	K	A	-1.7957
88	G	A	-0.9867
89	A	A	0.0000
90	V	A	0.0000
91	N	A	-0.4593
92	L	A	0.0000
93	Q	A	-0.2863
94	M	A	0.0000
95	I	A	-0.3709
96	D	A	-1.6594
97	L	A	0.0000
98	K	A	-2.0109
99	P	A	-1.6481
100	E	A	-2.1531
101	D	A	0.0000
102	T	A	-1.0765
103	G	A	0.0000
104	V	A	-0.6055
105	Y	A	0.0000
106	Y	A	-0.3286
107	C	A	0.0000
108	A	A	0.0000
109	A	A	0.0000
110	A	A	0.0000
111	S	A	-0.8167
112	T	A	-0.9060
113	S	A	-0.2272
114	W	A	0.3193
115	S	A	-1.1438
116	D	A	-2.9508
117	E	A	-2.7578
118	I	A	0.0000
119	L	A	-0.4149
120	C	A	-0.0450
121	T	A	-0.3190
122	P	A	-1.1279
123	Q	A	-1.5068
124	T	A	-0.8738
125	Y	A	0.0000
126	D	A	-1.7768
127	Y	A	-0.6579
128	W	A	-0.2224
129	G	A	-0.4167
130	Q	A	-1.0494
131	G	A	-0.7291
132	T	A	-0.8890
133	Q	A	-1.3678
134	V	A	0.0000
135	T	A	-0.9938
136	V	A	0.0000
137	P	A	-1.0105
138	S	A	-0.9024

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	-0.3053	4.151
4.5	-0.3664	4.151
5.0	-0.4393	4.151
5.5	-0.5133	4.151
6.0	-0.5781	4.151
6.5	-0.6263	4.151
7.0	-0.6561	4.151
7.5	-0.6727	4.151
8.0	-0.6808	4.151
8.5	-0.6803	4.151
9.0	-0.6692	4.151