Project name: CAHS1

Chain sequence(s)	A: MSAEAMNMNMNQDAVFIPPPEGEQYERKEKQEIQQTSYLQSQVKVPLVNLPAPFFSTSFSAQEILGEGFQASISRISAVSEELSSIEIPELAEEARRDFAAKTREQEMLSANYQKEVERKTEAYRKQQEVEADKIRKELEKQHLRDVEFRKDIVEMAIENQKKMIDVESRYAKKDMDRERVKVRMMLEQQKFHSDIQVNLDSSAAGTETGGQVVSESQKFTERNRQIKQ
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dcd0a81adb5107b/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)

• Minimal score value: -5.7066
• Maximal score value: 3.459
• Average score: -1.4192
• Total score value: -325.0019

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	-0.8114
20	P	A	-1.8162
21	E	A	-3.0749
22	G	A	-2.9044
23	E	A	-4.0981
24	Q	A	-4.0102
25	Y	A	-3.0920
26	E	A	-5.0989
27	R	A	-5.7066
28	K	A	-5.2757
29	E	A	-5.0982
30	K	A	-4.9442
31	Q	A	-4.8420
32	E	A	-4.0565
33	I	A	-1.5342
34	Q	A	-2.5169
35	Q	A	-2.0178
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	0.5605
86	I	A	1.6765
87	E	A	-0.0323
88	I	A	1.0819
89	P	A	-0.6936
90	E	A	-2.1365
91	L	A	-0.8563
92	A	A	-2.2307
93	E	A	-3.7853
94	E	A	-4.0508
95	A	A	-2.7877
96	R	A	-3.9301
97	R	A	-4.1090
98	D	A	-3.6518
99	F	A	-1.5914
100	A	A	-2.2876
101	A	A	-2.9840
102	K	A	-3.6313
103	T	A	-2.8000
104	R	A	-3.7030
105	E	A	-3.4936
106	Q	A	-3.2835
107	E	A	-2.9551
108	M	A	-1.0434
109	L	A	-0.1374
110	S	A	-1.1454
111	A	A	-1.1740
112	N	A	-1.4980
113	Y	A	-0.7727
114	Q	A	-2.5394
115	K	A	-3.9595
116	E	A	-3.9789
117	V	A	-2.8419
118	E	A	-4.3977
119	R	A	-4.7644
120	K	A	-4.1432
121	T	A	-3.2704
122	E	A	-3.9739
123	A	A	-3.0314
124	Y	A	-2.1444
125	R	A	-3.9603
126	K	A	-3.8912
127	Q	A	-3.1981
128	Q	A	-3.5008
129	E	A	-3.5511
130	V	A	-2.0209
131	E	A	-3.2195
132	A	A	-2.8092
133	D	A	-3.6076
134	K	A	-3.3591
135	I	A	-1.4623
136	R	A	-3.4662
137	K	A	-4.4391
138	E	A	-3.0035
139	L	A	-1.9236
140	E	A	-3.8140
141	K	A	-3.6646
142	Q	A	-3.4137
143	H	A	-2.6334
144	L	A	-1.5471
145	R	A	-3.2131
146	D	A	-3.2879
147	V	A	-1.7002
148	E	A	-2.6064
149	F	A	-1.1081
150	R	A	-2.1055
151	K	A	-2.7148
152	D	A	-1.6819
153	I	A	0.7346
154	V	A	0.7285
155	E	A	-0.6735
156	M	A	-0.0579
157	A	A	-0.0793
158	I	A	0.0935
159	E	A	-2.0840
160	N	A	-2.4701
161	Q	A	-2.0861
162	K	A	-2.7204
163	K	A	-2.6824
164	M	A	-0.7291
165	I	A	-0.2198
166	D	A	-1.3892
167	V	A	-0.4181
168	E	A	-1.5772
169	S	A	-1.7700
170	R	A	-2.4692
171	Y	A	-1.2459
172	A	A	-2.1675
173	K	A	-3.5439
174	K	A	-4.1534
175	D	A	-3.3503
176	M	A	-2.4697
177	D	A	-3.3370
178	R	A	-4.2337
179	E	A	-3.9200
180	R	A	-2.9809
181	V	A	-0.8651
182	K	A	-1.5978
183	V	A	-0.0881
184	R	A	-1.1803
185	M	A	-0.0280
186	M	A	0.6721
187	L	A	0.2556
188	E	A	-1.5167
189	Q	A	-1.6868
190	Q	A	-2.0692
191	K	A	-2.2387
192	F	A	-0.2903
193	H	A	-1.4876
194	S	A	-1.4355
195	D	A	-1.3751
196	I	A	0.6003
197	Q	A	-0.6033
198	V	A	0.3739
199	N	A	-0.6519
200	L	A	0.3785
201	D	A	-1.2570
202	S	A	-0.6525
203	S	A	-0.6691
204	A	A	-0.7328
205	A	A	-1.1129
206	G	A	-1.2932
207	T	A	-1.2922
208	E	A	-2.1601
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	1.6970
215	S	A	-0.4316
216	E	A	-1.8382
217	S	A	-1.5326
218	Q	A	-2.4561
219	K	A	-2.9256
220	F	A	-1.1165
221	T	A	-2.2985
222	E	A	-3.9094
223	R	A	-3.8529
224	N	A	-3.5090
225	R	A	-4.1197
226	Q	A	-3.3172
227	I	A	-1.2416
228	K	A	-2.6695
229	Q	A	-2.1177

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	-1.1603	7.3123
4.5	-1.3386	7.3123
5.0	-1.5726	7.3123
5.5	-1.8157	7.3123
6.0	-2.0171	7.3123
6.5	-2.1374	7.3123
7.0	-2.1637	7.3123
7.5	-2.1172	7.3123
8.0	-2.0304	7.3123
8.5	-1.9217	7.3123
9.0	-1.7952	7.3123