Project name: 1a4cb90b58cc347

Chain sequence(s)	A: VVLAALLQGVQAQVQLVESGGGLVQAGDSLRLSCEASGRTLSIDMMGWFRQAPGKEREFVARITWSGTSPYYADSVKGRFIISRDSAKSPVYLQMNSLKPEDTAVYYCAAAPLRPGLVDTHRAIREGEYDYWGQGTQVTVSS
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                                          (00:02:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1a4cb90b58cc347/tmp/folded.pdb                (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:14)

• Minimal score value: -2.9127
• Maximal score value: 3.4089
• Average score: -0.5342
• Total score value: -75.856

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	3.0563
2	V	A	3.4089
3	L	A	3.1369
4	A	A	2.2175
5	A	A	1.7880
6	L	A	2.1229
7	L	A	1.9125
8	Q	A	0.1755
9	G	A	0.2492
10	V	A	0.7412
11	Q	A	-1.1879
12	A	A	-1.2628
13	Q	A	-1.9656
14	V	A	0.0000
15	Q	A	-1.6162
16	L	A	0.0000
17	V	A	0.4920
18	E	A	-0.3102
19	S	A	-0.8737
20	G	A	-1.1179
21	G	A	-0.7878
22	G	A	-0.0296
23	L	A	1.0790
24	V	A	-0.2018
25	Q	A	-1.5228
26	A	A	-1.6772
27	G	A	-1.7083
28	D	A	-1.9444
29	S	A	-1.5118
30	L	A	-1.0606
31	R	A	-1.7292
32	L	A	0.0000
33	S	A	-0.7822
34	C	A	0.0000
35	E	A	-1.7254
36	A	A	-1.3571
37	S	A	-1.3659
38	G	A	-1.5831
39	R	A	-1.5991
40	T	A	-0.5220
41	L	A	1.2635
42	S	A	0.6724
43	I	A	0.0000
44	D	A	0.3211
45	M	A	0.0000
46	M	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	-1.6211
52	A	A	-1.6163
53	P	A	-1.1294
54	G	A	-1.5834
55	K	A	-2.4974
56	E	A	-2.9127
57	R	A	-2.2592
58	E	A	-1.5898
59	F	A	-0.6383
60	V	A	0.0000
61	A	A	0.0000
62	R	A	0.0000
63	I	A	0.0000
64	T	A	0.0000
65	W	A	0.0477
66	S	A	-0.7296
67	G	A	-0.7491
68	T	A	-0.4490
69	S	A	-0.3559
70	P	A	0.1133
71	Y	A	0.1100
72	Y	A	-0.2659
73	A	A	-1.0545
74	D	A	-2.4189
75	S	A	-1.7619
76	V	A	0.0000
77	K	A	-2.3759
78	G	A	-1.5714
79	R	A	-1.2466
80	F	A	0.0000
81	I	A	0.3650
82	I	A	0.0000
83	S	A	-0.3324
84	R	A	0.0000
85	D	A	-2.1871
86	S	A	-1.6123
87	A	A	-1.0369
88	K	A	-2.2938
89	S	A	-1.7537
90	P	A	-1.2707
91	V	A	0.0000
92	Y	A	-0.6566
93	L	A	0.0000
94	Q	A	-0.6700
95	M	A	0.0000
96	N	A	-1.2277
97	S	A	-1.3451
98	L	A	0.0000
99	K	A	-2.1354
100	P	A	-1.7263
101	E	A	-2.2074
102	D	A	0.0000
103	T	A	-0.8435
104	A	A	0.0000
105	V	A	-0.3637
106	Y	A	0.0000
107	Y	A	-0.1447
108	C	A	0.0000
109	A	A	0.0000
110	A	A	0.0000
111	A	A	0.0000
112	P	A	0.1315
113	L	A	1.4368
114	R	A	0.4780
115	P	A	0.4298
116	G	A	0.4884
117	L	A	1.5207
118	V	A	1.0963
119	D	A	-1.4304
120	T	A	-0.9650
121	H	A	-1.9392
122	R	A	-2.5924
123	A	A	0.0000
124	I	A	-0.8735
125	R	A	-2.3904
126	E	A	-2.1473
127	G	A	-1.7818
128	E	A	-1.7675
129	Y	A	0.0000
130	D	A	-1.9260
131	Y	A	-1.0021
132	W	A	-0.3832
133	G	A	-0.3821
134	Q	A	-0.8834
135	G	A	-0.5540
136	T	A	-0.7101
137	Q	A	-0.9926
138	V	A	0.0000
139	T	A	-0.2458
140	V	A	0.0000
141	S	A	-0.8581
142	S	A	-0.8093

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	-0.3459	3.7945
4.5	-0.3994	3.7945
5.0	-0.4629	3.7945
5.5	-0.5262	3.7945
6.0	-0.5787	3.7945
6.5	-0.614	3.7945
7.0	-0.634	3.7945
7.5	-0.6451	3.7945
8.0	-0.6514	3.7945
8.5	-0.6524	3.7945
9.0	-0.6463	3.7945