Project name: 4451028f5178c6c

Chain sequence(s)	A: MSQPRPLLSPPETEEQLLAQAQQLSGYTLGELAALVGLVTPENLKRDKGWIGVLLEIWLGASAGSKPEQDFAALGVELKTIPVDSLGRPLETTFVCVAPLTGNSGVTWETSHVRHKLKRVLWIPVEGERSIPLAQRRVGSPLLWSPNEEEDRQLREDWEELMDMIVLGQVERITARHGEYLQIRPKAANAKALTEAIGARGERILTLPRGFYLKKNFTSALLARHFLIQ
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                                          (00:03:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4451028f5178c6c/tmp/folded.pdb                (00:03:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:10)

• Minimal score value: -4.178
• Maximal score value: 1.6941
• Average score: -0.7622
• Total score value: -174.5387

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	0.7058
2	S	A	-0.4133
3	Q	A	-1.2835
4	P	A	0.0000
5	R	A	-1.8063
6	P	A	-0.2483
7	L	A	0.4656
8	L	A	1.3730
9	S	A	0.3277
10	P	A	-0.4139
11	P	A	0.0000
12	E	A	-2.3258
13	T	A	-1.8306
14	E	A	-1.7269
15	E	A	-2.4388
16	Q	A	-2.0013
17	L	A	0.0000
18	L	A	-0.8076
19	A	A	-1.0045
20	Q	A	0.0000
21	A	A	0.0000
22	Q	A	-1.1439
23	Q	A	-1.3764
24	L	A	0.0000
25	S	A	-0.9426
26	G	A	-0.9575
27	Y	A	-0.9741
28	T	A	0.0000
29	L	A	0.0000
30	G	A	-0.6697
31	E	A	-1.3153
32	L	A	0.0000
33	A	A	0.0000
34	A	A	0.2445
35	L	A	-0.3224
36	V	A	0.2786
37	G	A	0.2799
38	L	A	1.0605
39	V	A	1.6715
40	T	A	0.0500
41	P	A	-1.2280
42	E	A	-2.4125
43	N	A	-2.8127
44	L	A	-2.8995
45	K	A	-3.7019
46	R	A	-3.9807
47	D	A	-3.6162
48	K	A	-3.2974
49	G	A	-1.7041
50	W	A	0.0000
51	I	A	-0.1070
52	G	A	0.1901
53	V	A	0.8253
54	L	A	0.0000
55	L	A	0.0000
56	E	A	0.2478
57	I	A	1.1036
58	W	A	0.0000
59	L	A	0.0000
60	G	A	0.3877
61	A	A	0.0412
62	S	A	-0.7833
63	A	A	0.0000
64	G	A	-1.1775
65	S	A	-1.4237
66	K	A	-2.2606
67	P	A	-1.5162
68	E	A	-2.0300
69	Q	A	0.0000
70	D	A	-0.9900
71	F	A	0.0000
72	A	A	-0.2521
73	A	A	-0.2438
74	L	A	-0.3277
75	G	A	-0.6558
76	V	A	0.0000
77	E	A	0.0000
78	L	A	0.0000
79	K	A	0.0000
80	T	A	-0.0258
81	I	A	0.0000
82	P	A	-0.8113
83	V	A	0.0000
84	D	A	-0.4581
85	S	A	0.1112
86	L	A	1.2222
87	G	A	0.4086
88	R	A	-0.4639
89	P	A	0.0000
90	L	A	-1.1492
91	E	A	-2.0010
92	T	A	-1.3044
93	T	A	0.0000
94	F	A	0.3895
95	V	A	0.0000
96	C	A	0.0000
97	V	A	1.3877
98	A	A	0.0000
99	P	A	0.0681
100	L	A	0.0000
101	T	A	-0.6672
102	G	A	-0.3350
103	N	A	-0.1844
104	S	A	-0.1210
105	G	A	-0.2663
106	V	A	0.1075
107	T	A	-0.5427
108	W	A	0.0000
109	E	A	-1.4501
110	T	A	-0.8769
111	S	A	0.0000
112	H	A	-1.3786
113	V	A	0.0000
114	R	A	-2.5705
115	H	A	-2.5057
116	K	A	-1.8414
117	L	A	0.0000
118	K	A	-2.7256
119	R	A	-1.4710
120	V	A	0.0000
121	L	A	0.0000
122	W	A	0.0000
123	I	A	0.0000
124	P	A	0.0000
125	V	A	0.0000
126	E	A	-1.3866
127	G	A	-1.4589
128	E	A	-1.4974
129	R	A	-2.2062
130	S	A	-1.0855
131	I	A	-0.9959
132	P	A	-1.4015
133	L	A	0.0000
134	A	A	-1.1370
135	Q	A	-1.5665
136	R	A	-1.7994
137	R	A	-1.8585
138	V	A	0.0000
139	G	A	-0.8237
140	S	A	-0.5007
141	P	A	0.0000
142	L	A	0.0000
143	L	A	-0.1266
144	W	A	0.0000
145	S	A	-1.1925
146	P	A	-2.2331
147	N	A	-2.8363
148	E	A	-3.8007
149	E	A	-3.9231
150	E	A	-3.0509
151	D	A	-3.7116
152	R	A	-4.1780
153	Q	A	-3.2092
154	L	A	0.0000
155	R	A	-3.3499
156	E	A	-3.6929
157	D	A	0.0000
158	W	A	0.0000
159	E	A	-2.8377
160	E	A	-3.0048
161	L	A	0.0000
162	M	A	0.0000
163	D	A	-1.4091
164	M	A	-0.7901
165	I	A	0.0000
166	V	A	1.6941
167	L	A	1.5940
168	G	A	0.0000
169	Q	A	-0.9293
170	V	A	0.0000
171	E	A	-2.6623
172	R	A	-2.7804
173	I	A	0.0000
174	T	A	-1.6878
175	A	A	-1.4162
176	R	A	-2.2875
177	H	A	-1.9596
178	G	A	-2.2015
179	E	A	-2.5657
180	Y	A	-1.5140
181	L	A	0.0000
182	Q	A	0.0000
183	I	A	0.0000
184	R	A	-0.9675
185	P	A	-0.9999
186	K	A	-1.0480
187	A	A	-1.0014
188	A	A	-1.2276
189	N	A	-1.6990
190	A	A	-1.1793
191	K	A	-1.5965
192	A	A	-0.2742
193	L	A	1.1622
194	T	A	0.2874
195	E	A	-1.1235
196	A	A	0.0000
197	I	A	-0.4842
198	G	A	0.0000
199	A	A	-1.0287
200	R	A	-2.1638
201	G	A	-1.3184
202	E	A	-1.9912
203	R	A	-2.1812
204	I	A	-0.0691
205	L	A	1.2936
206	T	A	0.0000
207	L	A	-0.1284
208	P	A	0.0352
209	R	A	0.0000
210	G	A	0.0000
211	F	A	0.0000
212	Y	A	-0.0961
213	L	A	0.0000
214	K	A	-1.5705
215	K	A	-2.0534
216	N	A	-1.7072
217	F	A	0.0000
218	T	A	0.0000
219	S	A	-0.9606
220	A	A	-0.7697
221	L	A	0.0000
222	L	A	0.0000
223	A	A	-0.3728
224	R	A	-1.3801
225	H	A	-0.4534
226	F	A	0.7415
227	L	A	1.1208
228	I	A	0.7074
229	Q	A	-0.6347

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	-0.7626	2.5314
4.5	-0.8288	2.4303
5.0	-0.9118	2.3025
5.5	-0.9949	2.1628
6.0	-1.0617	2.0188
6.5	-1.0996	1.8734
7.0	-1.1068	1.7502
7.5	-1.0922	1.7803
8.0	-1.0664	1.8409
8.5	-1.0352	1.9012
9.0	-1.0004	2.0298