Project name: 9c84b06a675f6f

Chain sequence(s)	H: QVQLVESGGGLVQPGGSLRLSCAASGADFSQFSLGWFRQAPGQGLEAVAAISADGKTTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAASGPFLPGAVWGQGTLVTVS
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/9c84b06a675f6f/tmp/folded.pdb                 (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:49)

• Minimal score value: -2.8345
• Maximal score value: 1.6274
• Average score: -0.5877
• Total score value: -68.7578

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	-1.8054
2	V	H	0.0000
3	Q	H	-1.2148
4	L	H	0.0000
5	V	H	1.2229
6	E	H	0.0000
7	S	H	-0.1393
8	G	H	-0.7454
9	G	H	0.1542
10	G	H	0.7007
11	L	H	1.4077
12	V	H	-0.0857
13	Q	H	-1.4141
14	P	H	-1.5932
15	G	H	-1.5422
16	G	H	-1.0531
17	S	H	-1.1363
18	L	H	-0.9084
19	R	H	-2.1462
20	L	H	0.0000
21	S	H	-0.3584
22	C	H	0.0000
23	A	H	-0.0252
24	A	H	-0.7965
25	S	H	-1.3000
26	G	H	-1.7020
27	A	H	-1.6240
28	D	H	-2.4735
29	F	H	0.0000
30	S	H	-2.1763
31	Q	H	-1.7290
32	F	H	0.0000
33	S	H	-0.7605
34	L	H	0.0000
35	G	H	0.0000
36	W	H	0.0000
37	F	H	0.5593
38	R	H	0.0000
39	Q	H	-0.4686
40	A	H	-0.9346
41	P	H	-0.9882
42	G	H	-1.2508
43	Q	H	-1.7343
44	G	H	-0.9732
45	L	H	0.2218
46	E	H	-0.4855
47	A	H	0.1968
48	V	H	0.0000
49	A	H	0.0000
50	A	H	0.5199
51	I	H	0.0000
52	S	H	-1.1439
53	A	H	-1.7467
54	D	H	-2.8345
55	G	H	-2.2097
56	K	H	-2.4143
57	T	H	-1.0195
58	T	H	0.1940
59	Y	H	0.9837
60	Y	H	-0.1387
61	A	H	-1.0714
62	D	H	-2.2862
63	S	H	-1.7227
64	V	H	0.0000
65	K	H	-2.3243
66	G	H	-1.6234
67	R	H	0.0000
68	F	H	0.0000
69	T	H	-0.6991
70	I	H	0.0000
71	S	H	-0.7305
72	R	H	-1.6018
73	D	H	-2.1777
74	N	H	-2.5299
75	S	H	-1.7468
76	K	H	-2.5157
77	N	H	-2.1872
78	T	H	-1.0890
79	L	H	0.0000
80	Y	H	-0.6701
81	L	H	0.0000
82	Q	H	-1.3160
83	M	H	0.0000
84	N	H	-1.4491
85	S	H	-1.2864
86	L	H	0.0000
87	R	H	-2.6747
88	A	H	-1.8953
89	E	H	-2.3201
90	D	H	0.0000
91	T	H	-0.4862
92	A	H	0.0000
93	V	H	0.9543
94	Y	H	0.0000
95	Y	H	0.6766
96	C	H	0.0000
97	A	H	0.0000
98	A	H	0.0000
99	S	H	-0.0654
100	G	H	0.0121
101	P	H	0.4399
102	F	H	1.5826
103	L	H	0.6380
104	P	H	0.1223
105	G	H	-0.1222
106	A	H	0.0120
107	V	H	0.0330
108	W	H	0.4697
109	G	H	0.0862
110	Q	H	-0.5804
111	G	H	0.2799
112	T	H	0.6916
113	L	H	1.6274
114	V	H	0.0000
115	T	H	0.3452
116	V	H	0.0000
117	S	H	-0.6460

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	-0.2648	5.5057
4.5	-0.3121	5.5057
5.0	-0.3624	5.5057
5.5	-0.4099	5.5057
6.0	-0.4481	5.5057
6.5	-0.4723	5.5057
7.0	-0.4837	5.5057
7.5	-0.4859	5.5057
8.0	-0.4797	5.5057
8.5	-0.4639	5.5057
9.0	-0.4389	5.5057