Project name: CAHS4

Chain sequence(s)	A: MSGRNVESHMERNEKVVVNNSGHADVKKQQQQVEHTEFTHTEVKAPLIHPAPPIISTGAAGLAEEIVGQGFTASAARISGGTAEVHLQPSAAMTEEARRDQERYRQEQESIAKQQEREMEKKTEAYRKTAEAEAEKIRKELEKQHARDVEFRKDLIESTIDRQKREVDLEAKMAKRELDREGQLAKEALERSRLATNVEVNFDSAAGHTVSGGTTVSTSDKMEIKRN
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]                                                (00:00:00)
[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]       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/2b453f9d6c11268/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)

• Minimal score value: -6.0212
• Maximal score value: 2.7359
• Average score: -1.7487
• Total score value: -396.9657

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	0.6344
2	S	A	-0.5235
3	G	A	-1.3233
4	R	A	-2.3740
5	N	A	-2.0090
6	V	A	-0.4670
7	E	A	-1.7787
8	S	A	-1.1735
9	H	A	-1.5438
10	M	A	-1.2057
11	E	A	-3.0661
12	R	A	-3.9594
13	N	A	-3.6614
14	E	A	-3.3071
15	K	A	-1.5861
16	V	A	1.4676
17	V	A	2.2624
18	V	A	1.8980
19	N	A	-0.4427
20	N	A	-1.5257
21	S	A	-1.4275
22	G	A	-1.7278
23	H	A	-1.5915
24	A	A	-1.2594
25	D	A	-1.7401
26	V	A	-0.8167
27	K	A	-2.5176
28	K	A	-3.1935
29	Q	A	-3.2292
30	Q	A	-3.1008
31	Q	A	-2.5621
32	Q	A	-2.1437
33	V	A	-0.5474
34	E	A	-2.2331
35	H	A	-1.8681
36	T	A	-1.2016
37	E	A	-1.6030
38	F	A	0.5676
39	T	A	-0.3945
40	H	A	-1.0256
41	T	A	-0.9201
42	E	A	-1.8019
43	V	A	-0.1131
44	K	A	-1.1916
45	A	A	0.0922
46	P	A	0.7656
47	L	A	1.8336
48	I	A	2.1459
49	H	A	0.2488
50	P	A	-0.0400
51	A	A	0.0841
52	P	A	0.2621
53	P	A	1.1552
54	I	A	2.7359
55	I	A	2.6950
56	S	A	1.2286
57	T	A	0.6229
58	G	A	-0.0952
59	A	A	-0.0226
60	A	A	-0.5036
61	G	A	-0.4546
62	L	A	0.7939
63	A	A	0.2762
64	E	A	-1.2232
65	E	A	-1.0337
66	I	A	1.4066
67	V	A	1.2236
68	G	A	-0.3892
69	Q	A	-1.0175
70	G	A	0.0368
71	F	A	1.4837
72	T	A	0.5160
73	A	A	0.5979
74	S	A	-0.0918
75	A	A	-0.0227
76	A	A	-0.2862
77	R	A	-0.9694
78	I	A	0.8249
79	S	A	-0.1244
80	G	A	-0.2745
81	G	A	-0.6905
82	T	A	-0.7174
83	A	A	-0.6356
84	E	A	-1.0871
85	V	A	0.7284
86	H	A	-0.2883
87	L	A	0.6783
88	Q	A	-0.5428
89	P	A	-0.3893
90	S	A	-0.2927
91	A	A	-0.3198
92	A	A	-0.3927
93	M	A	-0.4737
94	T	A	-1.5063
95	E	A	-2.6754
96	E	A	-3.7675
97	A	A	-3.5894
98	R	A	-4.9041
99	R	A	-5.7383
100	D	A	-5.6078
101	Q	A	-5.4064
102	E	A	-6.0212
103	R	A	-5.6274
104	Y	A	-3.9423
105	R	A	-5.0074
106	Q	A	-4.7146
107	E	A	-4.1212
108	Q	A	-3.5321
109	E	A	-3.9089
110	S	A	-2.6334
111	I	A	-1.2461
112	A	A	-2.7731
113	K	A	-3.9802
114	Q	A	-3.9137
115	Q	A	-4.1811
116	E	A	-5.0361
117	R	A	-5.7983
118	E	A	-5.4907
119	M	A	-3.9111
120	E	A	-4.9307
121	K	A	-5.0280
122	K	A	-4.1615
123	T	A	-3.1451
124	E	A	-3.6761
125	A	A	-2.5419
126	Y	A	-1.6980
127	R	A	-3.6145
128	K	A	-3.5954
129	T	A	-2.2687
130	A	A	-2.6920
131	E	A	-3.4459
132	A	A	-2.8498
133	E	A	-3.4795
134	A	A	-2.5478
135	E	A	-2.8148
136	K	A	-3.2168
137	I	A	-1.3493
138	R	A	-3.1886
139	K	A	-4.0269
140	E	A	-2.9355
141	L	A	-1.9763
142	E	A	-4.1601
143	K	A	-4.2127
144	Q	A	-3.9303
145	H	A	-3.4705
146	A	A	-3.2262
147	R	A	-4.0751
148	D	A	-4.0050
149	V	A	-2.7019
150	E	A	-3.1805
151	F	A	-1.4524
152	R	A	-2.5388
153	K	A	-3.0822
154	D	A	-2.2961
155	L	A	0.2704
156	I	A	0.1964
157	E	A	-1.9196
158	S	A	-1.6651
159	T	A	-1.0309
160	I	A	-1.4292
161	D	A	-2.9738
162	R	A	-4.0381
163	Q	A	-3.6949
164	K	A	-4.0209
165	R	A	-4.2430
166	E	A	-3.3958
167	V	A	-1.7907
168	D	A	-2.9119
169	L	A	-1.3956
170	E	A	-2.3526
171	A	A	-2.2147
172	K	A	-2.8470
173	M	A	-1.6946
174	A	A	-2.4970
175	K	A	-3.8536
176	R	A	-4.6719
177	E	A	-4.3068
178	L	A	-2.4628
179	D	A	-4.1664
180	R	A	-4.6609
181	E	A	-3.9088
182	G	A	-3.0278
183	Q	A	-2.9982
184	L	A	-1.2552
185	A	A	-1.9105
186	K	A	-3.0529
187	E	A	-3.0398
188	A	A	-1.6350
189	L	A	-1.4492
190	E	A	-3.1476
191	R	A	-3.1537
192	S	A	-1.9735
193	R	A	-2.5148
194	L	A	-0.4042
195	A	A	-0.6757
196	T	A	-0.8877
197	N	A	-0.8512
198	V	A	0.7655
199	E	A	-0.7365
200	V	A	0.4833
201	N	A	-0.4070
202	F	A	0.5965
203	D	A	-1.3732
204	S	A	-0.7386
205	A	A	-0.4801
206	A	A	-0.6070
207	G	A	-1.1511
208	H	A	-1.1718
209	T	A	-0.1495
210	V	A	1.2979
211	S	A	0.2809
212	G	A	-0.4006
213	G	A	-0.5975
214	T	A	-0.0046
215	T	A	0.5665
216	V	A	1.5191
217	S	A	0.3124
218	T	A	-0.5216
219	S	A	-1.3101
220	D	A	-2.7009
221	K	A	-2.3670
222	M	A	-0.8689
223	E	A	-1.7462
224	I	A	-0.2974
225	K	A	-2.3378
226	R	A	-2.9658
227	N	A	-2.3796

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	-1.7287	5.4419
4.5	-1.9095	5.4419
5.0	-2.1454	5.4419
5.5	-2.3866	5.4419
6.0	-2.5799	5.4419
6.5	-2.6903	5.4419
7.0	-2.7138	5.4419
7.5	-2.6744	5.4419
8.0	-2.6013	5.4419
8.5	-2.5099	5.4419
9.0	-2.403	5.4419