Project name: b9456e316404009

Chain sequence(s)	A: MKDVHLEGVTVAAFIMGHPLVEEELKLKKISSITVSPEATVTSCYPGYFADYEELREQLSSVSSFERFEIFPKESSWPNHTVTGVSASCSHNGKSSFYRNLLWLTKKDGKAVTLTKTYTNTSEGEMLLVFGITNYTNVATLKATVDAATNKLTVKTNAASVAKTAKVEALPVVNGETTTVDYYPLFLKGGDSLSLSAQPGAFVPTHGLLLSYGGGGSENLYFQGHHHHHH
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                                          (00:02:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b9456e316404009/tmp/folded.pdb                (00:02:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:19)

• Minimal score value: -4.1233
• Maximal score value: 1.5527
• Average score: -0.7839
• Total score value: -180.2925

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	M	A	-0.6965
2	K	A	-2.4241
3	D	A	-2.6789
4	V	A	0.0000
5	H	A	-1.9243
6	L	A	0.0000
7	E	A	-2.2046
8	G	A	-1.3417
9	V	A	0.0000
10	T	A	0.0000
11	V	A	0.0000
12	A	A	0.0000
13	A	A	0.0000
14	F	A	0.0000
15	I	A	0.0000
16	M	A	0.0000
17	G	A	0.0000
18	H	A	0.0000
19	P	A	0.0000
20	L	A	0.6334
21	V	A	0.0000
22	E	A	-1.5171
23	E	A	-2.4633
24	E	A	-2.4701
25	L	A	0.0000
26	K	A	-2.9864
27	L	A	-2.5843
28	K	A	-2.6555
29	K	A	-2.4471
30	I	A	0.0000
31	S	A	-1.2902
32	S	A	-1.4424
33	I	A	0.0000
34	T	A	-0.7958
35	V	A	-0.7905
36	S	A	-1.5045
37	P	A	-1.8277
38	E	A	-2.4384
39	A	A	-1.4267
40	T	A	-0.6078
41	V	A	0.2108
42	T	A	0.3465
43	S	A	0.2647
44	C	A	0.0000
45	Y	A	0.0000
46	P	A	0.0000
47	G	A	0.4143
48	Y	A	0.9780
49	F	A	0.1829
50	A	A	-0.8550
51	D	A	-2.6570
52	Y	A	-2.3119
53	E	A	-3.8212
54	E	A	-4.1233
55	L	A	0.0000
56	R	A	-2.8728
57	E	A	-3.3293
58	Q	A	-2.0941
59	L	A	0.0000
60	S	A	-1.2426
61	S	A	-1.3019
62	V	A	0.0000
63	S	A	-0.6907
64	S	A	-0.6478
65	F	A	0.0000
66	E	A	-1.1720
67	R	A	-1.3505
68	F	A	-0.5364
69	E	A	-1.3585
70	I	A	0.0000
71	F	A	0.0000
72	P	A	-1.5518
73	K	A	-2.1749
74	E	A	-2.4517
75	S	A	-1.4892
76	S	A	0.0000
77	W	A	0.0000
78	P	A	-1.3887
79	N	A	-2.0478
80	H	A	0.0000
81	T	A	-1.2856
82	V	A	-0.4818
83	T	A	0.3028
84	G	A	0.6960
85	V	A	1.3504
86	S	A	0.0000
87	A	A	-0.5087
88	S	A	-0.4629
89	C	A	0.0000
90	S	A	-0.8559
91	H	A	-1.4263
92	N	A	-2.0280
93	G	A	-2.0470
94	K	A	-2.2962
95	S	A	-0.8882
96	S	A	-0.3476
97	F	A	0.0000
98	Y	A	0.0000
99	R	A	-0.2973
100	N	A	0.0000
101	L	A	0.0000
102	L	A	0.0000
103	W	A	0.3907
104	L	A	0.0000
105	T	A	-1.1189
106	K	A	-2.3286
107	K	A	-3.1450
108	D	A	-3.4094
109	G	A	-2.6191
110	K	A	-3.0771
111	A	A	-1.8103
112	V	A	-0.4373
113	T	A	-0.2822
114	L	A	0.0438
115	T	A	-0.1152
116	K	A	-0.3669
117	T	A	-0.3929
118	Y	A	-0.0499
119	T	A	-0.4507
120	N	A	0.0000
121	T	A	-0.9917
122	S	A	-1.4195
123	E	A	-2.4074
124	G	A	-1.4268
125	E	A	0.0000
126	M	A	0.0000
127	L	A	0.0000
128	L	A	0.0000
129	V	A	0.0000
130	F	A	0.0000
131	G	A	0.0000
132	I	A	0.0000
133	T	A	0.0000
134	N	A	0.0000
135	Y	A	0.0000
136	T	A	-0.1010
137	N	A	-0.2197
138	V	A	0.7152
139	A	A	0.1460
140	T	A	-0.1241
141	L	A	0.0000
142	K	A	-1.5789
143	A	A	-1.0247
144	T	A	-1.0282
145	V	A	0.0000
146	D	A	-1.6960
147	A	A	-0.9205
148	A	A	-0.6771
149	T	A	-0.7009
150	N	A	-1.5518
151	K	A	-1.8831
152	L	A	0.0000
153	T	A	-0.9226
154	V	A	0.0000
155	K	A	-1.4780
156	T	A	-1.4257
157	N	A	-1.8721
158	A	A	-1.0072
159	A	A	-0.6063
160	S	A	-0.6838
161	V	A	-0.3440
162	A	A	-0.9187
163	K	A	-1.6964
164	T	A	-1.4347
165	A	A	0.0000
166	K	A	-1.3722
167	V	A	-0.1825
168	E	A	-1.0572
169	A	A	-0.3691
170	L	A	0.3764
171	P	A	0.5924
172	V	A	1.5527
173	V	A	0.7205
174	N	A	-0.8144
175	G	A	-0.4795
176	E	A	-0.0893
177	T	A	0.2280
178	T	A	-0.0146
179	T	A	0.0000
180	V	A	0.0000
181	D	A	-0.1945
182	Y	A	0.0000
183	Y	A	-0.0013
184	P	A	0.0000
185	L	A	0.0000
186	F	A	-0.0738
187	L	A	0.0000
188	K	A	-2.3944
189	G	A	-2.0941
190	G	A	-1.7523
191	D	A	-1.6329
192	S	A	-1.1421
193	L	A	0.0000
194	S	A	-0.8581
195	L	A	0.0000
196	S	A	-0.5345
197	A	A	0.0000
198	Q	A	0.0000
199	P	A	0.0000
200	G	A	0.0000
201	A	A	0.0000
202	F	A	0.0000
203	V	A	0.0000
204	P	A	0.0000
205	T	A	0.0000
206	H	A	-0.7732
207	G	A	0.0000
208	L	A	0.0000
209	L	A	-0.4146
210	L	A	0.0000
211	S	A	-0.2058
212	Y	A	0.1612
213	G	A	-0.6592
214	G	A	-0.8884
215	G	A	-1.1951
216	G	A	-1.5465
217	S	A	-1.9052
218	E	A	-2.3720
219	N	A	-1.8042
220	L	A	-0.8116
221	Y	A	0.3274
222	F	A	-0.3548
223	Q	A	-1.4550
224	G	A	-1.9717
225	H	A	-2.4535
226	H	A	-2.6870
227	H	A	-2.7665
228	H	A	-2.6871
229	H	A	-2.3989
230	H	A	-1.8626

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	-0.7876	2.8868
4.5	-0.8493	2.8582
5.0	-0.924	2.8187
5.5	-0.9935	2.7748
6.0	-1.036	2.7334
6.5	-1.0355	2.7012
7.0	-0.9956	2.6823
7.5	-0.9347	2.6741
8.0	-0.8658	2.6711
8.5	-0.792	2.6701
9.0	-0.713	2.6698