Project name: 329b0e5a8473fa3

Chain sequence(s)	A: MATGSRTSLLLAFGLLCLPWLQEGSAFPTIPLSRLFDNAMLRAHRLHQLAFDTYQEFEEAYIPKEQKYSFLQNPQTSLCFSESIPTPSNREETQQKSNLELLRISLLLIQSWLEPVQFLRSVFANSLVYGASDSNVYDLLKDLEEGIQTLMGRLEDGSPRTGQIFKQTYSKFDTNSHNDDALLKNYGLLYCFRKDMDKVETFLRIVQCRSVEGSCGF
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 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                                          (00:02:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/329b0e5a8473fa3/tmp/folded.pdb                (00:02:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:44)

• Minimal score value: -4.0552
• Maximal score value: 4.2849
• Average score: -0.6825
• Total score value: -148.0985

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	1.0001
2	A	A	0.1574
3	T	A	-0.4212
4	G	A	-0.9328
5	S	A	-1.0591
6	R	A	-1.3655
7	T	A	-0.1240
8	S	A	0.6284
9	L	A	1.7720
10	L	A	3.0728
11	L	A	3.4264
12	A	A	3.4201
13	F	A	4.2849
14	G	A	3.4954
15	L	A	3.9877
16	L	A	4.0101
17	C	A	2.8561
18	L	A	2.3103
19	P	A	0.9014
20	W	A	1.5123
21	L	A	1.1766
22	Q	A	-1.0456
23	E	A	-1.5203
24	G	A	-0.9928
25	S	A	-0.1323
26	A	A	0.3359
27	F	A	1.5751
28	P	A	0.7501
29	T	A	0.5787
30	I	A	0.3018
31	P	A	-0.4809
32	L	A	-0.5341
33	S	A	-1.4752
34	R	A	-2.3332
35	L	A	-1.4115
36	F	A	0.0000
37	D	A	-2.1580
38	N	A	-1.7864
39	A	A	0.0000
40	M	A	-0.9004
41	L	A	0.1730
42	R	A	-1.0341
43	A	A	0.0000
44	H	A	-1.3382
45	R	A	-0.8226
46	L	A	0.0000
47	H	A	-1.3490
48	Q	A	-0.8265
49	L	A	0.0000
50	A	A	0.0000
51	F	A	0.0656
52	D	A	-0.0616
53	T	A	0.0000
54	Y	A	0.0000
55	Q	A	-1.3536
56	E	A	-1.0422
57	F	A	0.0000
58	E	A	-1.4107
59	E	A	-2.1875
60	A	A	-0.6184
61	Y	A	0.3426
62	I	A	0.0000
63	P	A	-1.6671
64	K	A	-2.7794
65	E	A	-2.6322
66	Q	A	-1.6441
67	K	A	-1.1795
68	Y	A	-0.2162
69	S	A	-0.8697
70	F	A	0.0000
71	L	A	0.4099
72	Q	A	-1.0816
73	N	A	-1.0977
74	P	A	-0.8380
75	Q	A	-1.1188
76	T	A	-0.4894
77	S	A	0.1515
78	L	A	0.8558
79	C	A	0.0000
80	F	A	0.1387
81	S	A	0.0000
82	E	A	-1.5202
83	S	A	-1.1099
84	I	A	-0.6269
85	P	A	-0.6285
86	T	A	-0.9141
87	P	A	0.0000
88	S	A	-1.6783
89	N	A	-2.6768
90	R	A	-3.8071
91	E	A	-4.0552
92	E	A	-3.3938
93	T	A	0.0000
94	Q	A	-3.1975
95	Q	A	-2.9997
96	K	A	-2.0197
97	S	A	-1.2124
98	N	A	-1.0807
99	L	A	-0.7615
100	E	A	-1.1428
101	L	A	0.0000
102	L	A	0.0000
103	R	A	-0.4164
104	I	A	0.0000
105	S	A	0.0000
106	L	A	-0.6492
107	L	A	-0.1150
108	L	A	0.0000
109	I	A	0.0000
110	Q	A	-1.2353
111	S	A	-0.7338
112	W	A	0.0000
113	L	A	-0.9058
114	E	A	-1.1637
115	P	A	0.0000
116	V	A	0.0000
117	Q	A	-0.4873
118	F	A	0.8877
119	L	A	0.0000
120	R	A	-1.5764
121	S	A	-0.9833
122	V	A	-0.6053
123	F	A	0.0000
124	A	A	-0.9088
125	N	A	-1.1462
126	S	A	0.0000
127	L	A	1.2218
128	V	A	0.7385
129	Y	A	-0.0399
130	G	A	-0.3160
131	A	A	-0.0623
132	S	A	-0.7619
133	D	A	-1.9978
134	S	A	-1.5109
135	N	A	-1.7951
136	V	A	0.0000
137	Y	A	-1.4909
138	D	A	-2.3937
139	L	A	-1.6643
140	L	A	0.0000
141	K	A	-2.7702
142	D	A	-3.2418
143	L	A	0.0000
144	E	A	-2.4470
145	E	A	-3.0158
146	G	A	-2.0660
147	I	A	0.0000
148	Q	A	-2.1594
149	T	A	-1.3709
150	L	A	0.0000
151	M	A	-1.7297
152	G	A	-1.9568
153	R	A	-2.1432
154	L	A	-1.8394
155	E	A	-3.4613
156	D	A	-3.1586
157	G	A	-2.2651
158	S	A	-1.9663
159	P	A	-1.9310
160	R	A	-2.6833
161	T	A	-1.3642
162	G	A	-1.1521
163	Q	A	-0.8093
164	I	A	0.8251
165	F	A	-0.0913
166	K	A	-1.5204
167	Q	A	-1.4758
168	T	A	-1.0486
169	Y	A	-0.5663
170	S	A	-0.9032
171	K	A	-1.6564
172	F	A	-0.9043
173	D	A	-2.2517
174	T	A	-1.7295
175	N	A	-2.3601
176	S	A	-2.6891
177	H	A	-2.9304
178	N	A	-3.1837
179	D	A	-3.3459
180	D	A	-3.3428
181	A	A	-2.2422
182	L	A	-1.0619
183	L	A	-0.9523
184	K	A	-1.2093
185	N	A	-0.1427
186	Y	A	0.0000
187	G	A	0.2618
188	L	A	0.3007
189	L	A	0.0000
190	Y	A	0.0212
191	C	A	0.0000
192	F	A	0.0000
193	R	A	-1.0075
194	K	A	-1.4075
195	D	A	0.0000
196	M	A	0.0000
197	D	A	-1.8405
198	K	A	-1.4675
199	V	A	0.0000
200	E	A	-1.1611
201	T	A	-0.9842
202	F	A	0.0000
203	L	A	0.0000
204	R	A	-1.0740
205	I	A	-0.5314
206	V	A	0.0000
207	Q	A	-0.8231
208	C	A	-0.5540
209	R	A	-1.0538
210	S	A	-0.7179
211	V	A	-1.0494
212	E	A	-1.9483
213	G	A	-1.2381
214	S	A	-0.6508
215	C	A	0.2939
216	G	A	0.6603
217	F	A	1.7640

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	-0.2377	7.1857
4.5	-0.3222	7.1857
5.0	-0.4242	7.1857
5.5	-0.5276	7.1857
6.0	-0.6172	7.1857
6.5	-0.6842	7.1857
7.0	-0.7279	7.1857
7.5	-0.7542	7.1857
8.0	-0.7689	7.1857
8.5	-0.7732	7.1857
9.0	-0.7652	7.1857