Project name: CAHS7

Chain sequence(s)	A: MSTQQQNVQWEQNQYSTGTNGQPQDGQVHEANKEQHTSYVHTEVRMPQLPTPVFMSSSEGLAKELVGEGFHASISRISAGVQNMEIYDSPQLQAEAQRDYEAKMAEQEHLTKIFEKEIARRTELYRKEQEAESEKIRKELEKQHHRDVEFRKELVEAAIEQQKRQLDLESRYAKKELDRQRQMARQALEHSKFDQKIEVTLDSAAGQTHSHGETHSESEKVSRK
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/d1765fcf2aac1e2/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:54)

• Minimal score value: -4.5819
• Maximal score value: 3.1544
• Average score: -1.7063
• Total score value: -382.2061

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	0.8031
2	S	A	-0.2012
3	T	A	-0.9609
4	Q	A	-2.2129
5	Q	A	-2.5249
6	Q	A	-2.4020
7	N	A	-1.6265
8	V	A	0.2166
9	Q	A	-0.8399
10	W	A	-0.4163
11	E	A	-2.3889
12	Q	A	-2.7293
13	N	A	-2.4821
14	Q	A	-1.7643
15	Y	A	0.1390
16	S	A	-0.0249
17	T	A	-0.2413
18	G	A	-0.7019
19	T	A	-1.0418
20	N	A	-1.8795
21	G	A	-1.7223
22	Q	A	-2.0533
23	P	A	-1.9054
24	Q	A	-2.6532
25	D	A	-2.9176
26	G	A	-1.9142
27	Q	A	-1.5005
28	V	A	0.1647
29	H	A	-1.5222
30	E	A	-2.4508
31	A	A	-2.2111
32	N	A	-3.3267
33	K	A	-3.8848
34	E	A	-3.9301
35	Q	A	-3.2849
36	H	A	-2.2694
37	T	A	-0.6168
38	S	A	0.2949
39	Y	A	1.6088
40	V	A	1.5775
41	H	A	-0.1210
42	T	A	-0.4804
43	E	A	-1.4752
44	V	A	0.1049
45	R	A	-1.2914
46	M	A	0.2183
47	P	A	-0.1568
48	Q	A	-0.6361
49	L	A	0.8725
50	P	A	0.3117
51	T	A	0.6643
52	P	A	1.4455
53	V	A	2.8519
54	F	A	3.1544
55	M	A	2.2859
56	S	A	0.7400
57	S	A	-0.2368
58	S	A	-0.8162
59	E	A	-2.1305
60	G	A	-1.2529
61	L	A	0.2837
62	A	A	-0.3521
63	K	A	-1.6254
64	E	A	-1.2719
65	L	A	0.9843
66	V	A	1.1461
67	G	A	-0.6798
68	E	A	-1.5312
69	G	A	-0.4494
70	F	A	1.0166
71	H	A	-0.1598
72	A	A	0.5210
73	S	A	0.4675
74	I	A	1.4784
75	S	A	0.3706
76	R	A	-0.4947
77	I	A	1.2279
78	S	A	0.3499
79	A	A	0.4435
80	G	A	0.1300
81	V	A	0.7366
82	Q	A	-0.9851
83	N	A	-1.1397
84	M	A	0.2685
85	E	A	-0.7322
86	I	A	1.3926
87	Y	A	0.9818
88	D	A	-1.0045
89	S	A	-0.6469
90	P	A	-1.3183
91	Q	A	-1.8429
92	L	A	-0.9541
93	Q	A	-2.6533
94	A	A	-2.3724
95	E	A	-3.4505
96	A	A	-2.6792
97	Q	A	-3.5987
98	R	A	-4.4200
99	D	A	-3.9092
100	Y	A	-2.2521
101	E	A	-3.5194
102	A	A	-3.0975
103	K	A	-3.6097
104	M	A	-2.2305
105	A	A	-2.5153
106	E	A	-3.4761
107	Q	A	-3.0671
108	E	A	-2.8237
109	H	A	-2.1197
110	L	A	0.1215
111	T	A	-0.9755
112	K	A	-1.5728
113	I	A	0.8100
114	F	A	0.9525
115	E	A	-1.6842
116	K	A	-2.3598
117	E	A	-1.8096
118	I	A	-0.8205
119	A	A	-1.7456
120	R	A	-3.2793
121	R	A	-3.0182
122	T	A	-2.2502
123	E	A	-3.1270
124	L	A	-1.7681
125	Y	A	-1.8211
126	R	A	-4.0961
127	K	A	-4.3050
128	E	A	-4.0798
129	Q	A	-4.1661
130	E	A	-4.3784
131	A	A	-3.8228
132	E	A	-4.1661
133	S	A	-3.3243
134	E	A	-3.8660
135	K	A	-3.6723
136	I	A	-1.6655
137	R	A	-3.5862
138	K	A	-4.4465
139	E	A	-3.4369
140	L	A	-2.3012
141	E	A	-4.4820
142	K	A	-4.5819
143	Q	A	-4.1555
144	H	A	-3.7624
145	H	A	-3.8248
146	R	A	-3.6439
147	D	A	-3.8292
148	V	A	-2.5860
149	E	A	-2.5199
150	F	A	-1.1253
151	R	A	-2.3891
152	K	A	-2.8030
153	E	A	-2.1301
154	L	A	0.2087
155	V	A	0.1451
156	E	A	-1.9109
157	A	A	-1.4392
158	A	A	-1.0025
159	I	A	-1.3287
160	E	A	-2.9410
161	Q	A	-3.5855
162	Q	A	-3.5157
163	K	A	-4.0269
164	R	A	-4.2476
165	Q	A	-3.4398
166	L	A	-2.0289
167	D	A	-3.0236
168	L	A	-1.3311
169	E	A	-2.4810
170	S	A	-2.3768
171	R	A	-2.8275
172	Y	A	-1.1831
173	A	A	-1.9762
174	K	A	-3.3373
175	K	A	-3.7559
176	E	A	-2.8371
177	L	A	-1.7243
178	D	A	-3.5068
179	R	A	-4.2236
180	Q	A	-3.5316
181	R	A	-4.0918
182	Q	A	-3.5934
183	M	A	-2.1536
184	A	A	-2.4333
185	R	A	-3.4734
186	Q	A	-3.0836
187	A	A	-1.5011
188	L	A	-1.0606
189	E	A	-2.8636
190	H	A	-2.6661
191	S	A	-2.2249
192	K	A	-2.9238
193	F	A	-1.3061
194	D	A	-2.7242
195	Q	A	-2.8532
196	K	A	-1.9570
197	I	A	-0.5761
198	E	A	-1.7408
199	V	A	-0.0782
200	T	A	-0.0941
201	L	A	0.3107
202	D	A	-1.1580
203	S	A	-0.6697
204	A	A	-0.5521
205	A	A	-0.7813
206	G	A	-1.5541
207	Q	A	-1.8788
208	T	A	-1.4561
209	H	A	-1.8742
210	S	A	-1.7257
211	H	A	-2.0812
212	G	A	-2.1622
213	E	A	-2.6469
214	T	A	-1.9233
215	H	A	-2.1298
216	S	A	-2.0331
217	E	A	-2.9141
218	S	A	-2.3574
219	E	A	-2.7723
220	K	A	-2.2325
221	V	A	-0.3003
222	S	A	-1.2937
223	R	A	-2.5081
224	K	A	-2.4614

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	-1.7255	5.7141
4.5	-1.8971	5.7141
5.0	-2.1151	5.7141
5.5	-2.3297	5.7141
6.0	-2.4902	5.7141
6.5	-2.5667	5.7141
7.0	-2.5631	5.7141
7.5	-2.5073	5.7141
8.0	-2.4259	5.7141
8.5	-2.331	5.7141
9.0	-2.2239	5.7141