Project name: bcac691bf81e184

Chain sequence(s)	U: DVQLQESGGGLVQAGGSLRLSCAASGRTGSTYDMGWFRQAPGKERESVAAINWDSARTYYASSVRGRFTISRDNAKKTVYLQMNSLKPEDTAVYTCGAGEGGTWDSWGQGTQVTVSS
Selected Chain(s)	U
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]                                                (00:00:05)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:05)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with U chain(s) selected             (00:00:05)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bcac691bf81e184/tmp/folded.pdb                (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:36)

• Minimal score value: -4.195
• Maximal score value: 1.0233
• Average score: -1.0315
• Total score value: -120.6879

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	D	U	-3.0490
2	V	U	-2.3610
3	Q	U	-2.1994
4	L	U	0.0000
5	Q	U	-1.7824
6	E	U	0.0000
7	S	U	-1.2576
8	G	U	-1.0933
9	G	U	-0.7865
10	G	U	0.1437
11	L	U	1.0233
12	V	U	0.0335
13	Q	U	-1.2212
14	A	U	-1.4427
15	G	U	-1.3124
16	G	U	0.0000
17	S	U	-1.0017
18	L	U	-0.8860
19	R	U	-1.9172
20	L	U	0.0000
21	S	U	-0.8666
22	C	U	0.0000
23	A	U	-1.0516
24	A	U	-1.3297
25	S	U	-1.6901
26	G	U	-2.2924
27	R	U	-2.8973
28	T	U	-1.8507
29	G	U	-1.1955
30	S	U	-1.4321
31	T	U	-0.8567
32	Y	U	0.0594
33	D	U	-0.7586
34	M	U	0.0000
35	G	U	0.0000
36	W	U	0.0000
37	F	U	0.0000
38	R	U	0.0000
39	Q	U	-2.8766
40	A	U	-2.2910
41	P	U	-1.5523
42	G	U	-2.0710
43	K	U	-3.6780
44	E	U	-4.1950
45	R	U	-4.0797
46	E	U	-3.0356
47	S	U	-1.1944
48	V	U	0.0000
49	A	U	0.0000
50	A	U	-0.0231
51	I	U	0.0000
52	N	U	0.0000
53	W	U	-1.2953
54	D	U	-2.2775
55	S	U	-1.4900
56	A	U	-1.3873
57	R	U	-1.8561
58	T	U	-0.2719
59	Y	U	0.6669
60	Y	U	-0.0658
61	A	U	-0.5795
62	S	U	-0.7530
63	S	U	-1.1329
64	V	U	0.0000
65	R	U	-2.0523
66	G	U	-1.6507
67	R	U	-1.5200
68	F	U	0.0000
69	T	U	-0.6964
70	I	U	0.0000
71	S	U	-0.6305
72	R	U	-1.4732
73	D	U	-2.0624
74	N	U	-2.4280
75	A	U	-1.6468
76	K	U	-2.3898
77	K	U	-1.7533
78	T	U	0.0000
79	V	U	0.0000
80	Y	U	-0.4840
81	L	U	0.0000
82	Q	U	-1.0641
83	M	U	0.0000
84	N	U	-1.3341
85	S	U	-1.1951
86	L	U	0.0000
87	K	U	-2.3804
88	P	U	-1.8715
89	E	U	-2.3373
90	D	U	0.0000
91	T	U	-0.8444
92	A	U	0.0000
93	V	U	-0.3017
94	Y	U	0.0000
95	T	U	-0.7164
96	C	U	0.0000
97	G	U	0.0000
98	A	U	0.0000
99	G	U	-1.5210
100	E	U	-2.5842
101	G	U	-1.7556
102	G	U	-1.3330
103	T	U	-1.1036
104	W	U	-0.9648
105	D	U	-2.2853
106	S	U	-1.3220
107	W	U	-0.5524
108	G	U	-1.1202
109	Q	U	-1.4803
110	G	U	0.0000
111	T	U	-0.9319
112	Q	U	-0.8054
113	V	U	0.0000
114	T	U	0.0116
115	V	U	0.0000
116	S	U	-0.6041
117	S	U	-0.7924

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	-0.9845	1.7718
4.5	-1.0463	1.5875
5.0	-1.1185	1.5875
5.5	-1.1909	1.5875
6.0	-1.2528	1.5875
6.5	-1.2963	1.5875
7.0	-1.3208	1.5875
7.5	-1.3318	1.5875
8.0	-1.3334	1.5875
8.5	-1.3261	1.5875
9.0	-1.3089	1.5875