Project name: 5a0ff91e9ed7cd1

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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5a0ff91e9ed7cd1/tmp/folded.pdb                (00:05:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:46)

• Minimal score value: -4.94
• Maximal score value: 3.4728
• Average score: -1.4116
• Total score value: -323.2503

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	0.7616
2	S	A	-0.1415
3	A	A	-0.5335
4	E	A	-1.5836
5	A	A	-0.5483
6	M	A	0.1155
7	N	A	-0.7011
8	M	A	0.2518
9	N	A	-0.9924
10	M	A	-0.6012
11	N	A	-2.0813
12	Q	A	-2.2649
13	D	A	-1.8221
14	A	A	0.3077
15	V	A	2.5647
16	F	A	3.4728
17	I	A	3.2299
18	P	A	0.9935
19	P	A	-0.5013
20	P	A	-1.5071
21	E	A	-2.8545
22	G	A	-2.4630
23	E	A	-3.0094
24	Q	A	-2.5431
25	Y	A	-1.6181
26	E	A	-3.3995
27	R	A	-4.1255
28	K	A	-4.4854
29	E	A	-4.9400
30	K	A	-4.2524
31	Q	A	-3.2943
32	E	A	-2.7708
33	I	A	-0.4358
34	Q	A	-1.5956
35	Q	A	-1.3750
36	T	A	-0.2853
37	S	A	0.1460
38	Y	A	1.3984
39	L	A	1.3215
40	Q	A	-0.2837
41	S	A	-0.4788
42	Q	A	-0.8482
43	V	A	0.6249
44	K	A	-0.1926
45	V	A	1.8497
46	P	A	1.4594
47	L	A	2.3507
48	V	A	2.5230
49	N	A	0.7286
50	L	A	1.5533
51	P	A	0.6702
52	A	A	0.8475
53	P	A	1.4269
54	F	A	2.6652
55	F	A	2.6759
56	S	A	1.6180
57	T	A	1.0406
58	S	A	0.8616
59	F	A	1.4864
60	S	A	0.3292
61	A	A	0.3915
62	Q	A	-1.2612
63	E	A	-1.0364
64	I	A	1.4820
65	L	A	1.1560
66	G	A	-0.7721
67	E	A	-2.0587
68	G	A	-0.9727
69	F	A	0.2276
70	Q	A	-1.2389
71	A	A	-0.6711
72	S	A	-0.0116
73	I	A	0.5464
74	S	A	-0.3188
75	R	A	-0.6309
76	I	A	1.6799
77	S	A	0.4829
78	A	A	0.2286
79	V	A	1.2044
80	S	A	0.0035
81	E	A	-1.8993
82	E	A	-1.6782
83	L	A	0.5439
84	S	A	-0.1540
85	S	A	0.4469
86	I	A	1.4813
87	E	A	-0.5008
88	I	A	0.2407
89	P	A	-1.1123
90	E	A	-2.3891
91	L	A	-1.0849
92	A	A	-2.2806
93	E	A	-3.7582
94	E	A	-3.8260
95	A	A	-2.5307
96	R	A	-3.6735
97	R	A	-3.7232
98	D	A	-2.8732
99	F	A	-1.2442
100	A	A	-2.0293
101	A	A	-2.5190
102	K	A	-3.3868
103	T	A	-2.6313
104	R	A	-3.5353
105	E	A	-3.4237
106	Q	A	-3.1582
107	E	A	-2.6667
108	M	A	-0.9909
109	L	A	0.0757
110	S	A	-0.8743
111	A	A	-0.9702
112	N	A	-1.3835
113	Y	A	-0.4617
114	Q	A	-2.1458
115	K	A	-3.7348
116	E	A	-3.3531
117	V	A	-2.6974
118	E	A	-4.2798
119	R	A	-4.6304
120	K	A	-4.0782
121	T	A	-3.3616
122	E	A	-4.2218
123	A	A	-3.0172
124	Y	A	-2.4708
125	R	A	-4.1199
126	K	A	-4.0292
127	Q	A	-3.3003
128	Q	A	-3.6617
129	E	A	-3.5517
130	V	A	-2.0837
131	E	A	-2.9744
132	A	A	-2.7657
133	D	A	-3.3471
134	K	A	-3.4191
135	I	A	-1.7936
136	R	A	-3.6327
137	K	A	-4.6634
138	E	A	-3.8535
139	L	A	-2.4064
140	E	A	-3.9987
141	K	A	-3.7802
142	Q	A	-3.7743
143	H	A	-2.8753
144	L	A	-2.1623
145	R	A	-3.2009
146	D	A	-2.7316
147	V	A	-1.9915
148	E	A	-2.7780
149	F	A	-1.1582
150	R	A	-2.3021
151	K	A	-2.9535
152	D	A	-2.0800
153	I	A	0.0367
154	V	A	0.2682
155	E	A	-1.4151
156	M	A	-0.4453
157	A	A	-0.2869
158	I	A	-0.3586
159	E	A	-2.1856
160	N	A	-2.1435
161	Q	A	-1.9130
162	K	A	-2.7205
163	K	A	-2.8592
164	M	A	-1.1099
165	I	A	-0.4943
166	D	A	-1.9774
167	V	A	-1.3109
168	E	A	-2.0163
169	S	A	-2.1022
170	R	A	-2.7146
171	Y	A	-1.5096
172	A	A	-2.4704
173	K	A	-3.6527
174	K	A	-3.9388
175	D	A	-3.7755
176	M	A	-2.9084
177	D	A	-3.1055
178	R	A	-4.1472
179	E	A	-3.6628
180	R	A	-2.5993
181	V	A	-1.0426
182	K	A	-1.8166
183	V	A	-1.0498
184	R	A	-1.8034
185	M	A	-0.5267
186	M	A	0.0222
187	L	A	-0.7487
188	E	A	-2.1256
189	Q	A	-1.8560
190	Q	A	-2.3588
191	K	A	-2.5376
192	F	A	-0.8318
193	H	A	-1.7208
194	S	A	-1.7219
195	D	A	-1.6667
196	I	A	-0.5779
197	Q	A	-1.0756
198	V	A	-0.1339
199	N	A	-0.9328
200	L	A	0.0244
201	D	A	-1.4589
202	S	A	-1.0634
203	S	A	-0.4851
204	A	A	-0.6079
205	A	A	-0.6617
206	G	A	-1.2694
207	T	A	-1.5201
208	E	A	-2.3863
209	T	A	-1.5251
210	G	A	-1.3596
211	G	A	-0.8375
212	Q	A	-0.2537
213	V	A	1.6110
214	V	A	1.6556
215	S	A	-0.0865
216	E	A	-1.8406
217	S	A	-1.7543
218	Q	A	-2.0885
219	K	A	-1.8048
220	F	A	0.0625
221	T	A	-1.2541
222	E	A	-3.0272
223	R	A	-3.7953
224	N	A	-3.6347
225	R	A	-3.4273
226	Q	A	-2.3206
227	I	A	-0.4131
228	K	A	-1.8846
229	Q	A	-1.6450

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	-1.1749	7.3218
4.5	-1.3499	7.3218
5.0	-1.5772	7.3218
5.5	-1.8117	7.3218
6.0	-2.0036	7.3218
6.5	-2.1136	7.3218
7.0	-2.1328	7.3218
7.5	-2.0858	7.3218
8.0	-2.0039	7.3218
8.5	-1.9035	7.3218
9.0	-1.7879	7.3218