Project name: CAHS7_4D

Chain sequence(s)	A: MSTQQQNVQWEQNQYSTGTNGQPQDGQVHEANKEQHTSYVHTEVRMPQLPTPVFMSSSEGLAKELVGEGFHASISRISAGVQNMEIYDSPQLQAEAQRDYEAKMAEQEHLTKIFEKEIARRTELYRKEQEAESEKIRKELEKQHHRDVEFRKELVEAAIEQQKRQLDLESRYAKKELDRQRQMARQALEHSKFDQKIEVTLDSAAGQTHSHGETHSESEKVSRK
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]                                                (00:00:01)
[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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8b2f1048d80c898/tmp/folded.pdb                (00:07:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:14)

• Minimal score value: -5.1259
• Maximal score value: 3.1516
• Average score: -1.804
• Total score value: -404.0953

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	3.1516
55	M	A	2.2966
56	S	A	0.7307
57	S	A	-0.2229
58	S	A	-0.7816
59	E	A	-2.0619
60	G	A	-1.1012
61	L	A	0.3559
62	A	A	-0.3048
63	K	A	-1.5787
64	E	A	-1.2427
65	L	A	1.0006
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	1.3857
87	Y	A	0.9682
88	D	A	-1.0814
89	S	A	-0.7686
90	P	A	-1.4126
91	Q	A	-1.9140
92	L	A	-1.1092
93	Q	A	-2.6453
94	A	A	-2.3186
95	E	A	-3.4120
96	A	A	-2.5911
97	Q	A	-3.1909
98	R	A	-4.2384
99	D	A	-3.8107
100	Y	A	-2.2627
101	E	A	-3.4515
102	A	A	-2.9791
103	K	A	-3.3466
104	M	A	-2.4018
105	A	A	-2.6611
106	E	A	-3.6682
107	Q	A	-3.4071
108	E	A	-3.2972
109	H	A	-2.8325
110	L	A	-1.2090
111	T	A	-1.7223
112	K	A	-2.1969
113	I	A	-0.3049
114	F	A	0.4597
115	E	A	-1.7087
116	K	A	-2.0847
117	E	A	-1.5784
118	I	A	-0.0932
119	A	A	-1.2865
120	R	A	-2.7555
121	R	A	-2.2310
122	T	A	-1.7613
123	E	A	-2.9352
124	L	A	-1.4336
125	Y	A	-1.7416
126	R	A	-4.1866
127	K	A	-4.3870
128	E	A	-4.3585
129	Q	A	-4.7497
130	E	A	-4.8182
131	A	A	-4.3149
132	E	A	-4.8876
133	S	A	-3.9279
134	E	A	-4.6832
135	K	A	-4.5759
136	I	A	-3.1027
137	R	A	-4.4997
138	K	A	-5.1209
139	E	A	-4.5364
140	L	A	-3.5797
141	E	A	-5.1259
142	K	A	-5.1054
143	Q	A	-4.8176
144	H	A	-4.0819
145	H	A	-4.1954
146	R	A	-4.3654
147	D	A	-3.7152
148	V	A	-2.3591
149	E	A	-3.1688
150	F	A	-1.4323
151	R	A	-2.5247
152	K	A	-3.0356
153	E	A	-2.3893
154	L	A	-0.2330
155	V	A	-0.1439
156	E	A	-2.0332
157	A	A	-1.5559
158	A	A	-1.0532
159	I	A	-1.3128
160	E	A	-2.8687
161	Q	A	-3.3428
162	Q	A	-3.1581
163	K	A	-3.8654
164	R	A	-4.1275
165	Q	A	-3.1081
166	L	A	-1.9446
167	D	A	-3.1748
168	L	A	-1.8834
169	E	A	-2.6881
170	S	A	-2.4687
171	R	A	-2.9985
172	Y	A	-1.5308
173	A	A	-2.3525
174	K	A	-3.7586
175	K	A	-4.1584
176	E	A	-3.2879
177	L	A	-2.6773
178	D	A	-4.3277
179	R	A	-4.5710
180	Q	A	-3.6802
181	R	A	-3.9113
182	Q	A	-3.3660
183	M	A	-2.0643
184	A	A	-2.1879
185	R	A	-3.1253
186	Q	A	-2.6229
187	A	A	-1.2818
188	L	A	-0.9359
189	E	A	-2.7001
190	H	A	-2.5328
191	S	A	-2.1898
192	K	A	-2.7770
193	F	A	-1.3223
194	D	A	-2.8367
195	Q	A	-2.8649
196	K	A	-2.2264
197	I	A	-1.1536
198	E	A	-2.1312
199	V	A	-0.6985
200	T	A	-0.4887
201	L	A	0.0301
202	D	A	-1.4134
203	S	A	-0.8638
204	A	A	-0.6419
205	A	A	-0.8410
206	G	A	-1.5514
207	Q	A	-1.8793
208	T	A	-1.4578
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	-1.791	5.7005
4.5	-1.9573	5.7005
5.0	-2.177	5.7005
5.5	-2.4031	5.7005
6.0	-2.5869	5.7005
6.5	-2.6951	5.7005
7.0	-2.7205	5.7005
7.5	-2.6845	5.7005
8.0	-2.6159	5.7005
8.5	-2.5306	5.7005
9.0	-2.4315	5.7005