Project name: b7f9327e4e128dd

Chain sequence(s)	A: HNTTVFQGVAGQSLQVSCPYDSMKHWGRRKAWCRQLGEKGPCQRVVSTHNLWLLSFLRRWNGSTAITDDTLGGTLTITLRNLQPHDAGLYQCQSLHGSEADTLRKVLVEVLAD
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b7f9327e4e128dd/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)

• Minimal score value: -3.18
• Maximal score value: 2.1459
• Average score: -0.6518
• Total score value: -73.6571

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
19	H	A	-1.8244
20	N	A	-1.7976
21	T	A	-0.6296
22	T	A	0.2203
23	V	A	1.0852
24	F	A	0.1417
25	Q	A	-0.6623
26	G	A	0.0000
27	V	A	-0.6718
28	A	A	-1.5036
29	G	A	-1.8447
30	Q	A	-2.2481
31	S	A	-2.2146
32	L	A	0.0000
33	Q	A	-1.6308
34	V	A	0.0000
35	S	A	-0.4784
36	C	A	0.0000
37	P	A	-0.8928
38	Y	A	-1.1153
39	D	A	-1.8004
40	S	A	-0.7389
41	M	A	0.0114
42	K	A	-1.6639
43	H	A	0.0000
44	W	A	0.0838
45	G	A	-0.1913
46	R	A	-0.9518
47	R	A	-0.7917
48	K	A	0.0000
49	A	A	0.0000
50	W	A	0.0000
51	C	A	0.0000
52	R	A	-0.8546
53	Q	A	0.0000
54	L	A	-0.1267
55	G	A	-1.3508
56	E	A	-2.5855
57	K	A	-2.6065
58	G	A	-1.5330
59	P	A	-1.0969
60	C	A	-1.0314
61	Q	A	-1.4739
62	R	A	-1.3416
63	V	A	-0.7201
64	V	A	0.0000
65	S	A	-0.8234
66	T	A	0.0000
67	H	A	-0.2149
68	N	A	-0.8242
69	L	A	0.5788
70	W	A	1.0937
71	L	A	2.1459
72	L	A	1.6491
73	S	A	0.0000
74	F	A	1.8928
75	L	A	0.9225
76	R	A	-0.9410
77	R	A	-1.1375
78	W	A	-0.7019
79	N	A	-1.2836
80	G	A	-1.2598
81	S	A	-1.5245
82	T	A	-1.2658
83	A	A	0.0000
84	I	A	0.0000
85	T	A	-0.2605
86	D	A	0.0000
87	D	A	-0.7139
88	T	A	0.3387
89	L	A	1.0207
90	G	A	-0.4261
91	G	A	0.0000
92	T	A	-0.8378
93	L	A	0.0000
94	T	A	-0.6442
95	I	A	0.0000
96	T	A	0.0000
97	L	A	0.0000
98	R	A	-3.1800
99	N	A	-2.9067
100	L	A	0.0000
101	Q	A	-2.0718
102	P	A	-1.1259
103	H	A	-1.6414
104	D	A	-1.4973
105	A	A	-0.8297
106	G	A	0.0084
107	L	A	0.2486
108	Y	A	0.0000
109	Q	A	-0.7648
110	C	A	0.0000
111	Q	A	0.0000
112	S	A	0.0000
113	L	A	-1.7036
114	H	A	-2.3203
115	G	A	-1.6847
116	S	A	-1.5462
117	E	A	-2.7051
118	A	A	-2.1024
119	D	A	-2.2877
120	T	A	-1.2286
121	L	A	0.0000
122	R	A	-1.3872
123	K	A	-0.8589
124	V	A	0.0000
125	L	A	0.6361
126	V	A	0.0000
127	E	A	-0.4198
128	V	A	-0.5137
129	L	A	0.1713
130	A	A	-0.3634
131	D	A	-1.5348

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	-0.3394	4.1657
4.5	-0.3885	4.0582
5.0	-0.4455	3.9445
5.5	-0.5003	3.826
6.0	-0.545	3.7038
6.5	-0.5794	3.58
7.0	-0.6077	3.4567
7.5	-0.6324	3.3372
8.0	-0.6534	3.2287
8.5	-0.6677	3.1442
9.0	-0.6716	3.0992