Project name: 8113d848921e016

Chain sequence(s)	A: ASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTE
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8113d848921e016/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:42)

• Minimal score value: -2.7968
• Maximal score value: 1.3879
• Average score: -0.6837
• Total score value: -77.9428

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
15	A	A	-0.3288
16	S	A	-0.4127
17	S	A	0.0249
18	S	A	0.0454
19	W	A	0.0000
20	Q	A	-0.8733
21	N	A	0.0000
22	Q	A	-1.7086
23	S	A	-1.2157
24	G	A	-1.0740
25	S	A	0.0000
26	T	A	-0.6138
27	M	A	0.0000
28	I	A	0.3033
29	I	A	0.0000
30	Q	A	-1.0144
31	V	A	-0.3556
32	D	A	-0.3857
33	S	A	0.3744
34	F	A	1.3879
35	G	A	-0.3164
36	N	A	-0.9270
37	V	A	0.0000
38	S	A	-0.9139
39	G	A	-0.5289
40	Q	A	-0.6097
41	Y	A	0.0000
42	V	A	-0.6925
43	N	A	0.0000
44	R	A	-1.8046
45	A	A	-1.5214
46	Q	A	-1.7622
47	G	A	-1.2931
48	T	A	-0.9817
49	G	A	-1.4044
50	C	A	0.0000
51	Q	A	-1.7908
52	N	A	-1.7398
53	S	A	-1.3374
54	P	A	-1.0705
55	Y	A	0.0000
56	P	A	-0.8659
57	L	A	0.0000
58	T	A	-0.8752
59	G	A	-1.1373
60	R	A	-1.5466
61	V	A	-0.5394
62	N	A	-1.0991
63	G	A	-0.4069
64	T	A	0.3604
65	F	A	1.3496
66	I	A	0.0000
67	A	A	-0.2477
68	F	A	0.0000
69	S	A	-0.5752
70	V	A	0.0000
71	G	A	-1.1063
72	W	A	0.0000
73	N	A	-2.6602
74	N	A	-1.7921
75	S	A	-1.3243
76	T	A	-1.2217
77	E	A	-2.2692
78	N	A	-2.7968
79	C	A	-2.0058
80	N	A	-2.4421
81	S	A	-1.2177
82	A	A	-0.4789
83	T	A	0.0000
84	G	A	-0.5121
85	W	A	0.0000
86	T	A	0.0107
87	G	A	0.0000
88	Y	A	1.0444
89	A	A	0.6158
90	Q	A	0.0114
91	V	A	0.2598
92	N	A	-1.4774
93	G	A	-1.4818
94	N	A	-1.7724
95	N	A	-1.5993
96	T	A	-0.6096
97	E	A	-0.4664
98	I	A	0.0000
99	V	A	0.1704
100	T	A	0.0000
101	S	A	-0.8832
102	W	A	-0.9715
103	N	A	-1.0320
104	L	A	-0.3294
105	A	A	-0.1461
106	Y	A	-0.8131
107	E	A	-1.9928
108	G	A	-1.2109
109	G	A	-1.0911
110	S	A	-0.8913
111	G	A	-1.0458
112	P	A	-0.8676
113	A	A	-0.0319
114	I	A	0.7410
115	E	A	-1.1518
116	Q	A	-1.9135
117	G	A	-1.7065
118	Q	A	-1.6725
119	D	A	0.0000
120	T	A	-0.6560
121	F	A	0.0000
122	Q	A	-0.8121
123	Y	A	0.0877
124	V	A	0.0000
125	P	A	-0.6068
126	T	A	-0.7450
127	T	A	-1.0305
128	E	A	-1.9242

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	0.0091	3.8383
4.5	-0.0198	3.8383
5.0	-0.0596	3.8383
5.5	-0.1047	3.8383
6.0	-0.1486	3.8383
6.5	-0.1847	3.8383
7.0	-0.2084	3.8383
7.5	-0.2207	3.8383
8.0	-0.226	3.8382
8.5	-0.2281	3.8381
9.0	-0.2289	3.8377