Project name: CAHS1

Chain sequence(s)	A: MSAEAMNMNMNQDAVFIPPPEGEQYERKEKQEIQQTSYLQSQVKVPLVNLPAPFFSTSFSAQEILGEGFQASISRISAVSEELSSIEIPELAEEARRDFAAKTREQEMLSANYQKEVERKTEAYRKQQEVEADKIRKELEKQHLRDVEFRKDIVEMAIENQKKMIDVESRYAKKDMDRERVKVRMMLEQQKFHSDIQVNLDSSAAGTETGGQVVSESQKFTERNRQIKQ
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                                          (00:05:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a93a6ce3497a83e/tmp/folded.pdb                (00:05:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:29)

• Minimal score value: -5.3614
• Maximal score value: 3.459
• Average score: -1.4537
• Total score value: -332.8911

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	0.9625
2	S	A	-0.1148
3	A	A	-0.7088
4	E	A	-1.6944
5	A	A	-0.5556
6	M	A	0.1440
7	N	A	-0.6757
8	M	A	0.2720
9	N	A	-0.9455
10	M	A	-0.5414
11	N	A	-2.0446
12	Q	A	-2.3242
13	D	A	-1.8183
14	A	A	0.3140
15	V	A	2.6173
16	F	A	3.4590
17	I	A	3.2386
18	P	A	0.9956
19	P	A	-0.7045
20	P	A	-1.6900
21	E	A	-2.8829
22	G	A	-2.6406
23	E	A	-3.6128
24	Q	A	-3.4946
25	Y	A	-2.7408
26	E	A	-4.7167
27	R	A	-5.3614
28	K	A	-5.0128
29	E	A	-4.8558
30	K	A	-4.5784
31	Q	A	-4.6651
32	E	A	-3.9524
33	I	A	-1.4184
34	Q	A	-2.4327
35	Q	A	-1.9746
36	T	A	-0.4033
37	S	A	0.2988
38	Y	A	1.4249
39	L	A	1.1956
40	Q	A	-0.3056
41	S	A	-0.4694
42	Q	A	-0.8039
43	V	A	0.6379
44	K	A	-0.1715
45	V	A	1.8761
46	P	A	1.4411
47	L	A	2.3390
48	V	A	2.5344
49	N	A	0.7291
50	L	A	1.5551
51	P	A	0.6521
52	A	A	0.8088
53	P	A	1.3897
54	F	A	2.6677
55	F	A	2.6756
56	S	A	1.4002
57	T	A	0.9192
58	S	A	0.8506
59	F	A	1.5703
60	S	A	0.1233
61	A	A	-0.2214
62	Q	A	-1.0342
63	E	A	-1.0256
64	I	A	1.0886
65	L	A	1.0595
66	G	A	-0.1397
67	E	A	-1.2687
68	G	A	-0.3844
69	F	A	0.8427
70	Q	A	-0.3251
71	A	A	0.3823
72	S	A	0.4269
73	I	A	1.4837
74	S	A	0.3004
75	R	A	-0.5084
76	I	A	1.5081
77	S	A	0.5196
78	A	A	0.8505
79	V	A	1.1221
80	S	A	-0.2523
81	E	A	-1.8191
82	E	A	-1.8563
83	L	A	0.1920
84	S	A	-0.1017
85	S	A	0.4830
86	I	A	1.5270
87	E	A	-0.2999
88	I	A	0.5727
89	P	A	-0.8930
90	E	A	-2.2273
91	L	A	-0.9602
92	A	A	-2.1787
93	E	A	-3.4958
94	E	A	-3.7430
95	A	A	-2.4793
96	R	A	-3.6245
97	R	A	-3.7001
98	D	A	-2.8785
99	F	A	-1.2317
100	A	A	-2.0986
101	A	A	-2.7454
102	K	A	-3.5036
103	T	A	-2.9091
104	R	A	-3.9086
105	E	A	-3.9234
106	Q	A	-3.7863
107	E	A	-3.4992
108	M	A	-1.9987
109	L	A	-1.2625
110	S	A	-1.6115
111	A	A	-1.4149
112	N	A	-1.7627
113	Y	A	-0.7189
114	Q	A	-2.0321
115	K	A	-3.1692
116	E	A	-3.3062
117	V	A	-1.8184
118	E	A	-3.7192
119	R	A	-4.1990
120	K	A	-3.4076
121	T	A	-2.8225
122	E	A	-3.8712
123	A	A	-2.9037
124	Y	A	-2.1675
125	R	A	-4.0510
126	K	A	-3.9624
127	Q	A	-3.2760
128	Q	A	-3.7983
129	E	A	-3.5512
130	V	A	-1.8038
131	E	A	-2.9622
132	A	A	-2.7645
133	D	A	-3.2906
134	K	A	-3.5188
135	I	A	-2.0188
136	R	A	-3.8182
137	K	A	-4.8470
138	E	A	-4.0713
139	L	A	-2.8723
140	E	A	-4.2292
141	K	A	-3.6976
142	Q	A	-3.8748
143	H	A	-2.8458
144	L	A	-1.6876
145	R	A	-3.1535
146	D	A	-3.0287
147	V	A	-1.5165
148	E	A	-2.5665
149	F	A	-1.1005
150	R	A	-2.1493
151	K	A	-2.8029
152	D	A	-2.0115
153	I	A	0.2354
154	V	A	0.2184
155	E	A	-1.4845
156	M	A	-0.5147
157	A	A	-0.3844
158	I	A	-0.5696
159	E	A	-2.2889
160	N	A	-2.1532
161	Q	A	-1.8940
162	K	A	-2.6928
163	K	A	-2.6841
164	M	A	-0.9010
165	I	A	-0.2348
166	D	A	-1.4537
167	V	A	-0.8453
168	E	A	-1.6656
169	S	A	-1.6682
170	R	A	-2.3586
171	Y	A	-1.2948
172	A	A	-2.3103
173	K	A	-3.5537
174	K	A	-3.9191
175	D	A	-3.9070
176	M	A	-3.0362
177	D	A	-4.1128
178	R	A	-4.5997
179	E	A	-4.0213
180	R	A	-2.9750
181	V	A	-1.2557
182	K	A	-2.0591
183	V	A	-0.9062
184	R	A	-1.6493
185	M	A	-0.6274
186	M	A	-0.0761
187	L	A	-0.3016
188	E	A	-2.3584
189	Q	A	-2.1966
190	Q	A	-2.2849
191	K	A	-2.3473
192	F	A	-0.6885
193	H	A	-1.5685
194	S	A	-1.2570
195	D	A	-0.7669
196	I	A	0.6833
197	Q	A	-0.4858
198	V	A	0.5562
199	N	A	-0.4812
200	L	A	0.4536
201	D	A	-1.1946
202	S	A	-0.6725
203	S	A	-0.6656
204	A	A	-0.7254
205	A	A	-1.1094
206	G	A	-1.2907
207	T	A	-1.2900
208	E	A	-2.1590
209	T	A	-1.3676
210	G	A	-1.2392
211	G	A	-0.8882
212	Q	A	-0.2455
213	V	A	1.5906
214	V	A	1.7010
215	S	A	-0.4213
216	E	A	-1.8230
217	S	A	-1.5009
218	Q	A	-2.4409
219	K	A	-2.9167
220	F	A	-1.1090
221	T	A	-2.2938
222	E	A	-3.9118
223	R	A	-3.8572
224	N	A	-3.5154
225	R	A	-4.1260
226	Q	A	-3.3271
227	I	A	-1.2625
228	K	A	-2.6794
229	Q	A	-2.1235

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	-1.1575	7.3123
4.5	-1.3364	7.3123
5.0	-1.5738	7.3123
5.5	-1.8239	7.3123
6.0	-2.0373	7.3123
6.5	-2.1714	7.3123
7.0	-2.2104	7.3123
7.5	-2.1767	7.3123
8.0	-2.1042	7.3123
8.5	-2.0123	7.3123
9.0	-1.9049	7.3123