Project name: reze

Chain sequence(s)	H: QLQLQESGPGLVKPSETLSLTCTVSGDSISSGDYYWGWIRQPPGKGLEWIGHIYYSGATYYNPSLENRVTISVDTSKNQFSLKLSSVTAADTAVYYCTRDDSSNWRSRGQGTLVTVSS
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.  (00:00:02)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/518170f714d9ebb/tmp/folded.pdb                (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)

• Minimal score value: -2.3273
• Maximal score value: 1.5648
• Average score: -0.5749
• Total score value: -67.8396

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	-1.8167
2	L	H	-1.8012
3	Q	H	-2.2492
4	L	H	0.0000
5	Q	H	-2.0883
6	E	H	-1.5211
7	S	H	-0.7475
8	G	H	-0.4478
9	P	H	0.3255
11	G	H	0.8165
12	L	H	1.3912
13	V	H	-0.2019
14	K	H	-1.6964
15	P	H	-1.3856
16	S	H	-1.3091
17	E	H	-1.6869
18	T	H	-1.0316
19	L	H	-0.2934
20	S	H	-0.6178
21	L	H	0.0000
22	T	H	-0.6480
23	C	H	0.0000
24	T	H	-1.3535
25	V	H	0.0000
26	S	H	-1.5901
27	G	H	-1.7142
28	D	H	-2.3273
29	S	H	-1.4619
30	I	H	0.0000
31	S	H	-1.3621
34	S	H	-1.1967
35	G	H	-1.2241
36	D	H	-1.7876
37	Y	H	-0.4629
38	Y	H	0.2885
39	W	H	0.0000
40	G	H	0.0000
41	W	H	0.0000
42	I	H	0.0000
43	R	H	0.0000
44	Q	H	-0.0846
45	P	H	0.0000
46	P	H	-0.9729
47	G	H	-1.4178
48	K	H	-1.7133
49	G	H	-0.7018
50	L	H	0.9204
51	E	H	0.2259
52	W	H	0.4722
53	I	H	0.0000
54	G	H	0.0000
55	H	H	0.4355
56	I	H	0.0000
57	Y	H	0.2722
58	Y	H	0.0000
59	S	H	-0.4941
63	G	H	-0.2976
64	A	H	0.2086
65	T	H	0.5378
66	Y	H	0.8653
67	Y	H	0.0029
68	N	H	-0.5225
69	P	H	-0.8303
70	S	H	-0.7919
71	L	H	0.0000
72	E	H	-1.8626
74	N	H	-2.0627
75	R	H	-1.5943
76	V	H	0.0000
77	T	H	-0.7324
78	I	H	0.0000
79	S	H	-0.3309
80	V	H	-0.4538
81	D	H	-1.3689
82	T	H	-1.2908
83	S	H	-1.4021
84	K	H	-2.2767
85	N	H	-1.6005
86	Q	H	-1.4868
87	F	H	0.0000
88	S	H	-0.5300
89	L	H	0.0000
90	K	H	-0.9178
91	L	H	0.0000
92	S	H	-1.1383
93	S	H	-1.1424
94	V	H	0.0000
95	T	H	-0.6106
96	A	H	-0.2516
97	A	H	0.0179
98	D	H	0.0000
99	T	H	0.4535
100	A	H	0.0000
101	V	H	1.0680
102	Y	H	0.0000
103	Y	H	-0.1681
104	C	H	0.0000
105	T	H	0.0000
106	R	H	-0.6433
107	D	H	0.0000
108	D	H	-0.8414
109	S	H	-0.6534
113	S	H	-0.7652
114	N	H	-1.1908
115	W	H	-1.0492
116	R	H	-2.1936
117	S	H	-1.8406
118	R	H	-2.3143
119	G	H	0.0000
120	Q	H	-1.9084
121	G	H	-0.7052
122	T	H	0.0000
123	L	H	1.5648
124	V	H	0.0000
125	T	H	0.6731
126	V	H	0.0000
127	S	H	-0.4979
128	S	H	-0.7051

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	-0.5901	2.5429
4.5	-0.6238	2.5429
5.0	-0.6627	2.5429
5.5	-0.6991	2.5429
6.0	-0.7251	2.5429
6.5	-0.7368	2.5429
7.0	-0.7353	2.5429
7.5	-0.7245	2.5429
8.0	-0.7079	2.5429
8.5	-0.6861	2.5429
9.0	-0.6583	2.5429