Project name: 839b03ea79c0b7d

Chain sequence(s)	A: TSQVRQNYHQDSEAAINRQINLELYASYVYLSMSYYFDRDDVALKNFAKYFLHQSHEEREHAEKLMKLQNQRGGRIFLQDIQKPDCDDWESGLNAMECALHLEKNVNQSLLELHKLATDKNDPHLCDFIETHYLNEQVKAIKELGDHVTNLRKMGAPESGLAEYLFDKHTLG
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]                                                (00:00:01)
[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 A 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]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/839b03ea79c0b7d/tmp/folded.pdb                (00:02:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:53)

• Minimal score value: -3.7879
• Maximal score value: 2.2033
• Average score: -1.1336
• Total score value: -192.7104

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
6	S	A	-0.8931
7	Q	A	-0.7749
8	V	A	0.1451
9	R	A	-1.4499
10	Q	A	-1.9725
11	N	A	-2.6531
12	Y	A	0.0000
13	H	A	-2.3837
14	Q	A	-2.3508
15	D	A	-2.2563
16	S	A	0.0000
17	E	A	0.0000
18	A	A	-1.1524
19	A	A	-1.4711
20	I	A	0.0000
21	N	A	-0.2932
22	R	A	-1.4924
23	Q	A	0.0000
24	I	A	0.0000
25	N	A	-0.6319
26	L	A	-0.3779
27	E	A	0.0000
28	L	A	-0.6058
29	Y	A	-0.2139
30	A	A	0.0000
31	S	A	0.0000
32	Y	A	0.1855
33	V	A	0.0000
34	Y	A	0.0000
35	L	A	0.7223
36	S	A	-0.1373
37	M	A	0.0000
38	S	A	0.0000
39	Y	A	0.4510
40	Y	A	0.0000
41	F	A	0.0000
42	D	A	-2.5252
43	R	A	-2.7336
44	D	A	-3.2738
45	D	A	-2.9395
46	V	A	-1.9430
47	A	A	-1.7648
48	L	A	-1.6218
49	K	A	-2.3166
50	N	A	-1.7348
51	F	A	0.0000
52	A	A	0.0000
53	K	A	-1.6563
54	Y	A	-0.8903
55	F	A	0.0000
56	L	A	-0.6058
57	H	A	-1.8075
58	Q	A	-1.8081
59	S	A	0.0000
60	H	A	-2.6992
61	E	A	-3.1907
62	E	A	0.0000
63	R	A	-3.1376
64	E	A	-3.7879
65	H	A	-2.4863
66	A	A	0.0000
67	E	A	-2.9540
68	K	A	-2.7017
69	L	A	0.0000
70	M	A	-1.8695
71	K	A	-2.8802
72	L	A	0.0000
73	Q	A	0.0000
74	N	A	-2.5139
75	Q	A	-2.2934
76	R	A	-1.9559
77	G	A	0.0000
78	G	A	0.0000
79	R	A	-0.9745
80	I	A	0.7559
81	F	A	2.2033
82	L	A	1.3357
83	Q	A	-1.1063
84	D	A	-2.2575
85	I	A	-1.1813
86	Q	A	-2.4832
87	K	A	-2.9118
88	P	A	0.0000
89	D	A	-2.8985
90	C	A	-2.4508
91	D	A	-3.2742
92	D	A	-3.1402
93	W	A	0.0000
94	E	A	-2.5448
95	S	A	-1.5964
96	G	A	0.0000
97	L	A	0.0000
98	N	A	-1.0835
99	A	A	0.0000
100	M	A	0.0000
101	E	A	-1.0865
102	C	A	-0.5464
103	A	A	0.0000
104	L	A	-1.2204
105	H	A	-1.5825
106	L	A	-1.0443
107	E	A	0.0000
108	K	A	-1.8763
109	N	A	-2.2366
110	V	A	0.0000
111	N	A	-1.2955
112	Q	A	-2.0529
113	S	A	-1.7943
114	L	A	0.0000
115	L	A	-0.9284
116	E	A	-2.2069
117	L	A	0.0000
118	H	A	-1.8894
119	K	A	-2.6388
120	L	A	-2.1457
121	A	A	0.0000
122	T	A	-2.3858
123	D	A	-2.8604
124	K	A	-2.8491
125	N	A	-2.6709
126	D	A	0.0000
127	P	A	-1.7794
128	H	A	-1.6593
129	L	A	0.0000
130	C	A	-1.7846
131	D	A	-2.4092
132	F	A	-1.2934
133	I	A	0.0000
134	E	A	-2.0289
135	T	A	-1.5925
136	H	A	-1.4639
137	Y	A	0.0000
138	L	A	-1.0602
139	N	A	-1.7560
140	E	A	-2.0746
141	Q	A	0.0000
142	V	A	-0.5260
143	K	A	-2.2920
144	A	A	-1.5483
145	I	A	-1.4388
146	K	A	-2.4048
147	E	A	-2.2466
148	L	A	0.0000
149	G	A	-1.5503
150	D	A	-1.8460
151	H	A	-1.4386
152	V	A	-1.5971
153	T	A	-1.6611
154	N	A	-1.7660
155	L	A	0.0000
156	R	A	-2.9346
157	K	A	-2.5729
158	M	A	-1.1480
159	G	A	-1.5628
160	A	A	0.0000
161	P	A	-1.6261
170	E	A	-2.0514
171	S	A	-0.7960
172	G	A	0.0512
173	L	A	1.5616
174	A	A	0.0000
175	E	A	0.0000
176	Y	A	0.9130
177	L	A	0.5272
178	F	A	0.0000
179	D	A	0.0000
180	K	A	-1.9398
181	H	A	-1.5283
182	T	A	-0.9081
183	L	A	-0.8609

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	-1.1519	4.1516
4.5	-1.2408	4.1516
5.0	-1.3449	4.1516
5.5	-1.4427	4.1516
6.0	-1.5174	4.1516
6.5	-1.561	4.1516
7.0	-1.574	4.1516
7.5	-1.5651	4.1516
8.0	-1.5425	4.1516
8.5	-1.5076	4.1516
9.0	-1.457	4.1516