Project name: f003a92d0e7e67

Chain sequence(s)	A: DSGPIICAGPIHSNKSADIPHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCGSGKSRTESGELCSSDSGTSSGLLPSDRVLWIG
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f003a92d0e7e67/tmp/folded.pdb                 (00:04:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:08)

• Minimal score value: -2.9589
• Maximal score value: 1.996
• Average score: -0.4731
• Total score value: -74.2753

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	D	A	-1.9430
2	S	A	-1.1854
3	G	A	-0.6611
4	P	A	-0.0161
5	I	A	1.2323
6	I	A	1.9345
7	C	A	1.1422
8	A	A	0.1899
9	G	A	-0.7784
10	P	A	-0.3091
11	I	A	0.3364
12	H	A	-0.6397
13	S	A	-1.0733
14	N	A	-2.3406
15	K	A	-2.5799
16	S	A	-2.1399
17	A	A	-2.0433
18	D	A	-2.3474
19	I	A	0.0000
20	P	A	-0.9037
21	H	A	-0.8006
22	L	A	0.6526
23	L	A	1.5889
24	G	A	0.9116
25	Y	A	1.3804
26	S	A	0.4258
27	E	A	-0.1452
28	K	A	0.1822
29	I	A	0.5825
30	C	A	0.5514
31	Q	A	0.0000
32	I	A	0.0000
33	D	A	0.0000
34	R	A	-0.5122
35	L	A	0.0000
36	I	A	0.0000
37	H	A	0.0000
38	V	A	0.0000
39	S	A	0.0000
40	S	A	0.0000
41	W	A	0.0000
42	L	A	0.0000
43	R	A	-2.2120
44	N	A	-2.0097
45	H	A	-1.9697
46	S	A	-1.6468
47	Q	A	-2.1764
48	F	A	0.0000
49	Q	A	-2.3188
50	G	A	-1.7159
51	Y	A	0.0000
52	V	A	0.0000
53	G	A	0.0000
54	Q	A	-1.1471
55	R	A	-1.8185
56	G	A	-1.7195
57	G	A	0.0000
58	R	A	0.0000
59	S	A	-0.7417
60	Q	A	-1.8913
61	V	A	0.0000
62	S	A	-0.3459
63	Y	A	0.4430
64	Y	A	0.8304
65	P	A	-0.1445
66	A	A	-0.8259
67	E	A	-2.3950
68	N	A	-2.1437
69	S	A	-0.8588
70	Y	A	0.3358
71	S	A	-0.6486
72	R	A	-1.8968
73	W	A	0.0438
74	S	A	-0.0006
75	G	A	0.3126
76	L	A	0.8473
77	L	A	0.9181
78	S	A	0.2807
79	P	A	0.6304
80	C	A	0.0000
81	D	A	0.0000
82	A	A	0.0000
83	D	A	0.7920
84	W	A	0.7594
85	L	A	1.2248
86	G	A	0.6539
87	M	A	1.7332
88	L	A	1.9960
89	V	A	1.1942
90	V	A	0.0000
91	K	A	-2.3597
92	K	A	-2.9589
93	A	A	-2.1973
94	K	A	-2.6278
95	G	A	-1.7257
96	S	A	-0.8546
97	D	A	-0.9093
98	M	A	0.4217
99	I	A	0.3077
100	V	A	0.4241
101	P	A	-0.2260
102	G	A	-0.1657
103	P	A	-0.5309
104	S	A	-1.4532
105	Y	A	0.0000
106	K	A	-2.8244
107	G	A	-1.9960
108	K	A	-1.6154
109	V	A	0.0000
110	F	A	0.0000
111	F	A	0.0000
112	E	A	0.0000
113	R	A	-0.2098
114	P	A	-0.0619
115	T	A	0.2880
116	F	A	1.0684
117	D	A	-0.8280
118	G	A	-0.1322
119	Y	A	-0.1547
120	V	A	0.0000
121	G	A	0.0000
122	W	A	0.0000
123	G	A	-0.4827
124	C	A	0.0000
125	G	A	-1.1293
126	S	A	-1.3512
127	G	A	-1.2180
128	K	A	-1.3053
129	S	A	0.0000
130	R	A	0.0000
131	T	A	-1.8041
132	E	A	-2.9471
133	S	A	-1.7102
134	G	A	0.0000
135	E	A	-1.1969
136	L	A	0.3128
137	C	A	-0.2127
138	S	A	-0.7841
139	S	A	-0.9814
140	D	A	-1.3926
141	S	A	-1.0397
142	G	A	-0.9490
143	T	A	0.0000
144	S	A	-0.8671
145	S	A	-0.7050
146	G	A	-1.0383
147	L	A	-0.4696
148	L	A	0.0000
149	P	A	-1.3389
150	S	A	0.0000
151	D	A	-2.2529
152	R	A	-1.5152
153	V	A	0.0000
154	L	A	0.0000
155	W	A	0.0000
156	I	A	0.2916
157	G	A	0.0730

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	-0.333	4.6072
4.5	-0.383	4.4737
5.0	-0.44	4.295
5.5	-0.4936	4.0942
6.0	-0.5342	3.8852
6.5	-0.5539	3.6735
7.0	-0.5519	3.4779
7.5	-0.5351	3.475
8.0	-0.5095	3.474
8.5	-0.4765	3.4736
9.0	-0.4357	3.4735