Project name: 3cbe1b7ca35c2d8

Chain sequence(s)	H: QVQLVESGGGLVQPGGSLRLSCAASGADFSKFSLGWFRQAPGQGLEAVAAISADGKETYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAIGEELPGAVWGQGTLVTVS
Selected Chain(s)	H
Distance of aggregation	10 Å
FoldX usage	No
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 H 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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3cbe1b7ca35c2d8/tmp/folded.pdb                (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)

• Minimal score value: -3.2762
• Maximal score value: 1.6244
• Average score: -0.7161
• Total score value: -83.7815

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	Q	H	-1.9828
2	V	H	0.0000
3	Q	H	-1.2212
4	L	H	0.0000
5	V	H	1.2355
6	E	H	0.0000
7	S	H	-0.1364
8	G	H	-0.7392
9	G	H	0.1388
10	G	H	0.6933
11	L	H	1.4023
12	V	H	-0.0357
13	Q	H	-1.3385
14	P	H	-1.6299
15	G	H	-1.4435
16	G	H	-0.9896
17	S	H	-1.1019
18	L	H	-0.9127
19	R	H	-2.1580
20	L	H	0.0000
21	S	H	-0.3555
22	C	H	0.0000
23	A	H	-0.0031
24	A	H	-0.7299
25	S	H	-1.2479
26	G	H	-1.6428
27	A	H	-2.0051
28	D	H	-2.3877
29	F	H	0.0000
30	S	H	-2.4045
31	K	H	-2.8067
32	F	H	0.0000
33	S	H	-0.6216
34	L	H	0.0000
35	G	H	0.6479
36	W	H	0.0000
37	F	H	0.4484
38	R	H	0.0000
39	Q	H	-0.6028
40	A	H	-1.0003
41	P	H	-0.9094
42	G	H	-1.2905
43	Q	H	-1.8092
44	G	H	-1.1304
45	L	H	-0.1314
46	E	H	-0.6401
47	A	H	0.0990
48	V	H	0.0000
49	A	H	0.0000
50	A	H	0.2166
51	I	H	0.0000
52	S	H	-1.6041
53	A	H	-1.9901
54	D	H	-3.2340
55	G	H	-2.6959
56	K	H	-3.2762
57	E	H	-2.7826
58	T	H	-0.6911
59	Y	H	0.5911
60	Y	H	-0.1487
61	A	H	-1.0705
62	D	H	-2.2802
63	S	H	-1.7169
64	V	H	0.0000
65	K	H	-2.3214
66	G	H	-1.6299
67	R	H	0.0000
68	F	H	0.0000
69	T	H	-0.6974
70	I	H	0.0000
71	S	H	-0.8998
72	R	H	-1.5622
73	D	H	-2.1048
74	N	H	-2.4529
75	S	H	-1.6737
76	K	H	-2.4574
77	N	H	-2.0619
78	T	H	-1.0475
79	L	H	0.0000
80	Y	H	-0.6702
81	L	H	0.0000
82	Q	H	-1.3079
83	M	H	0.0000
84	N	H	-1.4063
85	S	H	-1.1820
86	L	H	0.0000
87	R	H	-2.2447
88	A	H	-1.6887
89	E	H	-2.2246
90	D	H	0.0000
91	T	H	-0.4066
92	A	H	0.0000
93	V	H	0.9083
94	Y	H	0.0000
95	Y	H	0.6331
96	C	H	0.0000
97	A	H	0.0000
98	A	H	0.0000
99	I	H	1.1630
100	G	H	-0.8900
101	E	H	-2.6267
102	E	H	-2.8307
103	L	H	-1.2779
104	P	H	-0.8583
105	G	H	-0.3091
106	A	H	0.6643
107	V	H	0.5719
108	W	H	0.7791
109	G	H	0.1011
110	Q	H	-0.5703
111	G	H	0.2782
112	T	H	0.6821
113	L	H	1.6244
114	V	H	0.0000
115	T	H	0.3872
116	V	H	0.0000
117	S	H	-0.7456

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	-0.4299	2.7222
4.5	-0.4998	2.6132
5.0	-0.5793	2.4683
5.5	-0.6567	2.359
6.0	-0.719	2.359
6.5	-0.7557	2.359
7.0	-0.7666	2.359
7.5	-0.7601	2.359
8.0	-0.7422	2.359
8.5	-0.7139	2.359
9.0	-0.6758	2.359