Project name: 79c5ee6091f2c10

Chain sequence(s)	A: MWQFSALLLFFLPGCCTAQDSVTGPEEVSGQEQGSLTVQCRYSSYWKGYKKYWCRGVPQRSCDILVETDKSEQLVKKNRVSIRDNQRDFIFTVTMEDLRMSDAGIYWCGITKGGPDPMFKVNVNIDQAPKSSMMTTTATVLKSIQPSAENTGKEQVTQSKEVTQSRPHTRSLLSSIYFLLMVFVELPLLLSMLSAVLWVTRPQRCFGRGENDLVKTHSPVA
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 partially or entirely disordered. Average 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                                          (00:02:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/79c5ee6091f2c10/tmp/folded.pdb                (00:02:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:37)

• Minimal score value: -3.8435
• Maximal score value: 4.5893
• Average score: -0.3122
• Total score value: -69.0018

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	1.6302
2	W	A	1.6199
3	Q	A	0.7505
4	F	A	2.4570
5	S	A	1.8133
6	A	A	2.1547
7	L	A	3.6580
8	L	A	4.5130
9	L	A	4.3789
10	F	A	4.4306
11	F	A	4.4134
12	L	A	3.5088
13	P	A	1.7884
14	G	A	1.4460
15	C	A	1.2833
16	C	A	0.8799
17	T	A	-0.1197
18	A	A	-0.6366
19	Q	A	-1.9997
20	D	A	-2.5579
21	S	A	-1.3649
22	V	A	0.0000
23	T	A	-1.6948
24	G	A	-1.6201
25	P	A	-2.1360
26	E	A	-3.0874
27	E	A	-3.2366
28	V	A	-1.6819
29	S	A	-1.7399
30	G	A	-2.3141
31	Q	A	-3.1683
32	E	A	-3.6864
33	Q	A	-3.5243
34	G	A	-2.7750
35	S	A	-2.1518
36	L	A	0.0000
37	T	A	-0.5294
38	V	A	0.0000
39	Q	A	-1.5884
40	C	A	0.0000
41	R	A	-2.2157
42	Y	A	0.0000
43	S	A	-0.8856
44	S	A	-0.5310
45	Y	A	0.8938
46	W	A	0.0000
47	K	A	-1.6263
48	G	A	-1.4058
49	Y	A	-1.0870
50	K	A	-1.8333
51	K	A	0.0000
52	Y	A	0.0000
53	W	A	0.0000
54	C	A	0.0000
55	R	A	-0.6206
56	G	A	-0.1865
57	V	A	0.6782
58	P	A	-0.3730
59	Q	A	-1.5668
60	R	A	-2.3637
61	S	A	-1.3078
62	C	A	-0.9286
63	D	A	-1.4065
64	I	A	0.3029
65	L	A	-0.6530
66	V	A	0.0000
67	E	A	-1.3464
68	T	A	0.0000
69	D	A	-2.9006
70	K	A	-3.3459
71	S	A	-2.3891
72	E	A	-2.4573
73	Q	A	-2.1841
74	L	A	-1.0742
75	V	A	-1.5481
76	K	A	-2.9481
77	K	A	-3.2110
78	N	A	-2.9390
79	R	A	-2.8903
80	V	A	0.0000
81	S	A	-1.9066
82	I	A	0.0000
83	R	A	-2.7110
84	D	A	0.0000
85	N	A	-2.3642
86	Q	A	0.0000
87	R	A	-2.8263
88	D	A	-2.7317
89	F	A	-1.5049
90	I	A	-1.8998
91	F	A	0.0000
92	T	A	-1.1591
93	V	A	0.0000
94	T	A	-1.1224
95	M	A	0.0000
96	E	A	-3.3030
97	D	A	-3.8435
98	L	A	0.0000
99	R	A	-3.3105
100	M	A	-1.6698
101	S	A	-0.7582
102	D	A	0.0000
103	A	A	-1.0398
104	G	A	-0.2109
105	I	A	-0.2365
106	Y	A	0.0000
107	W	A	-0.4651
108	C	A	0.0000
109	G	A	0.0000
110	I	A	0.0000
111	T	A	-0.9050
112	K	A	-1.1095
113	G	A	-1.1158
114	G	A	-1.0981
115	P	A	-1.2216
116	D	A	-1.3257
117	P	A	-0.6122
118	M	A	-0.6713
119	F	A	-1.0692
120	K	A	-1.8561
121	V	A	0.0000
122	N	A	-2.1425
123	V	A	0.0000
124	N	A	-2.2810
125	I	A	0.0000
126	D	A	-3.4865
127	Q	A	-3.1313
128	A	A	-2.2750
129	P	A	-1.8999
130	K	A	-2.0429
131	S	A	-0.7387
132	S	A	-0.0392
133	M	A	1.1415
134	M	A	1.4045
135	T	A	0.6710
136	T	A	0.2772
137	T	A	0.2185
138	A	A	0.5832
139	T	A	0.9576
140	V	A	2.1105
141	L	A	1.5081
142	K	A	-0.2105
143	S	A	0.0710
144	I	A	0.9054
145	Q	A	-0.4450
146	P	A	-0.5155
147	S	A	-0.9318
148	A	A	-1.3561
149	E	A	-2.4648
150	N	A	-2.2768
151	T	A	-1.7584
152	G	A	-2.1117
153	K	A	-3.0889
154	E	A	-2.8781
155	Q	A	-1.4977
156	V	A	0.4173
157	T	A	-0.0722
158	Q	A	-1.3676
159	S	A	-2.0922
160	K	A	-2.6121
161	E	A	-1.7982
162	V	A	0.0671
163	T	A	-0.2696
164	Q	A	-1.4155
165	S	A	-1.7501
166	R	A	-2.5709
167	P	A	-1.8852
168	H	A	-2.0173
169	T	A	-1.5120
170	R	A	-1.7109
171	S	A	-0.0920
172	L	A	2.3521
173	L	A	2.6992
174	S	A	1.6437
175	S	A	2.5893
176	I	A	3.9322
177	Y	A	4.2742
178	F	A	4.5765
179	L	A	4.5893
180	L	A	4.4764
181	M	A	3.8750
182	V	A	4.0641
183	F	A	4.4732
184	V	A	3.7630
185	E	A	2.1397
186	L	A	2.8597
187	P	A	2.4593
188	L	A	2.7273
189	L	A	2.8254
190	L	A	3.0355
191	S	A	2.1574
192	M	A	3.0426
193	L	A	3.6030
194	S	A	2.6716
195	A	A	2.9233
196	V	A	3.5607
197	L	A	2.6166
198	W	A	2.3192
199	V	A	2.5470
200	T	A	0.7832
201	R	A	-1.1522
202	P	A	-1.6220
203	Q	A	-1.7676
204	R	A	-1.8639
205	C	A	0.0769
206	F	A	0.7090
207	G	A	-0.7915
208	R	A	-2.2580
209	G	A	-2.6470
210	E	A	-3.4474
211	N	A	-2.6496
212	D	A	-1.8522
213	L	A	0.4586
214	V	A	0.8912
215	K	A	-0.9473
216	T	A	-0.7799
217	H	A	-1.2370
218	S	A	-0.6719
219	P	A	0.2910
220	V	A	1.5143
221	A	A	0.8557

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.0362	8.5183
4.5	-0.0297	8.5183
5.0	-0.1086	8.5183
5.5	-0.1855	8.5183
6.0	-0.2447	8.5183
6.5	-0.277	8.5183
7.0	-0.2835	8.5183
7.5	-0.2717	8.5183
8.0	-0.2488	8.5183
8.5	-0.2167	8.5183
9.0	-0.1752	8.5183