Project name: 58e8c4e3a8aff33

Chain sequence(s)	A: QKAEPTESCEQIAVQVNNGDAGREMPCPLPCDEESPEAELHNHGIQINSCSVRLVDIKKEKPFSNSKVECQAQARTHHNQASDIIVISSEDSEGSTDVDEPLEVFISAPRSEPVINNDNPLESNDEKEGQEATCSRPQIVPEPMDFRKLSTFRESFKKRVIGQDHDFSESSEEEAPAEASSGALRSKHGEKAPMTSRSTSTWRIPSRKRRFSSSDFSDLSNGEELQETCSSSLRR
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]                                                (00:00:00)
[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]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/58e8c4e3a8aff33/tmp/folded.pdb                (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:01)

• Minimal score value: -4.4739
• Maximal score value: 3.9942
• Average score: -1.1526
• Total score value: -270.8681

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	Q	A	-2.2053
2	K	A	-2.7469
3	A	A	-1.9958
4	E	A	-2.7231
5	P	A	-1.9036
6	T	A	-1.5028
7	E	A	-2.2986
8	S	A	-1.4445
9	C	A	-0.8018
10	E	A	-1.7702
11	Q	A	-0.6732
12	I	A	1.3997
13	A	A	1.2486
14	V	A	1.9501
15	Q	A	0.3061
16	V	A	0.6698
17	N	A	-1.4229
18	N	A	-2.1629
19	G	A	-1.9751
20	D	A	-2.7675
21	A	A	-1.9672
22	G	A	-2.1514
23	R	A	-2.9130
24	E	A	-2.3156
25	M	A	-0.4362
26	P	A	0.0288
27	C	A	0.9133
28	P	A	0.9872
29	L	A	1.4199
30	P	A	0.1419
31	C	A	-0.6682
32	D	A	-2.7478
33	E	A	-3.4967
34	E	A	-3.5272
35	S	A	-2.4522
36	P	A	-2.1596
37	E	A	-2.4388
38	A	A	-1.5007
39	E	A	-1.9238
40	L	A	-0.5556
41	H	A	-1.7030
42	N	A	-1.8543
43	H	A	-1.5044
44	G	A	-0.4901
45	I	A	1.2447
46	Q	A	0.1224
47	I	A	1.3951
48	N	A	-0.2777
49	S	A	0.1577
50	C	A	0.7190
51	S	A	0.4738
52	V	A	1.6093
53	R	A	0.1003
54	L	A	1.8057
55	V	A	1.7313
56	D	A	-0.4753
57	I	A	0.2845
58	K	A	-2.5575
59	K	A	-3.6108
60	E	A	-3.4068
61	K	A	-2.8672
62	P	A	-1.0680
63	F	A	0.6694
64	S	A	-0.3024
65	N	A	-0.7715
66	S	A	-1.1783
67	K	A	-1.7449
68	V	A	-0.4434
69	E	A	-1.7771
70	C	A	-1.2803
71	Q	A	-1.8207
72	A	A	-1.8235
73	Q	A	-2.2252
74	A	A	-2.1855
75	R	A	-3.0570
76	T	A	-2.8268
77	H	A	-2.9137
78	H	A	-2.7961
79	N	A	-2.8741
80	Q	A	-2.6207
81	A	A	-1.4532
82	S	A	-0.7570
83	D	A	-0.2874
84	I	A	2.8140
85	I	A	3.8560
86	V	A	3.9942
87	I	A	3.2739
88	S	A	0.5941
89	S	A	-0.9975
90	E	A	-2.8811
91	D	A	-3.3886
92	S	A	-2.6097
93	E	A	-2.8911
94	G	A	-1.7455
95	S	A	-1.1679
96	T	A	-1.0853
97	D	A	-1.6332
98	V	A	-0.4864
99	D	A	-2.1141
100	E	A	-2.4219
101	P	A	-0.8577
102	L	A	0.6742
103	E	A	0.2470
104	V	A	2.7418
105	F	A	3.4222
106	I	A	3.0988
107	S	A	1.2701
108	A	A	0.0468
109	P	A	-1.2493
110	R	A	-2.6146
111	S	A	-1.9040
112	E	A	-1.8701
113	P	A	-0.1384
114	V	A	1.6165
115	I	A	1.4031
116	N	A	-1.0725
117	N	A	-2.3554
118	D	A	-3.1853
119	N	A	-2.6060
120	P	A	-1.1751
121	L	A	-0.0596
122	E	A	-1.5329
123	S	A	-2.0251
124	N	A	-3.2215
125	D	A	-4.0431
126	E	A	-4.4739
127	K	A	-4.3979
128	E	A	-4.1679
129	G	A	-3.1561
130	Q	A	-3.0416
131	E	A	-2.6739
132	A	A	-1.0951
133	T	A	-0.7702
134	C	A	-0.2310
135	S	A	-1.0524
136	R	A	-1.8987
137	P	A	-0.8548
138	Q	A	-0.4044
139	I	A	1.5801
140	V	A	1.6928
141	P	A	0.2278
142	E	A	-1.2049
143	P	A	-0.6475
144	M	A	-0.3604
145	D	A	-1.3484
146	F	A	0.0615
147	R	A	-2.0731
148	K	A	-1.8650
149	L	A	-0.8616
150	S	A	-1.3163
151	T	A	-0.9572
152	F	A	0.1175
153	R	A	-1.9179
154	E	A	-2.7549
155	S	A	-1.3318
156	F	A	-0.1991
157	K	A	-2.0351
158	K	A	-2.5591
159	R	A	-1.7443
160	V	A	0.4056
161	I	A	0.3441
162	G	A	-1.7194
163	Q	A	-2.2287
164	D	A	-2.2984
165	H	A	-2.5836
166	D	A	-2.5040
167	F	A	-0.2815
168	S	A	-1.1754
169	E	A	-2.2928
170	S	A	-1.6930
171	S	A	-2.5120
172	E	A	-3.5925
173	E	A	-3.6948
174	E	A	-3.2525
175	A	A	-1.5806
176	P	A	-1.2352
177	A	A	-1.1463
178	E	A	-1.8936
179	A	A	-1.0826
180	S	A	-0.7970
181	S	A	-0.5347
182	G	A	-0.4006
183	A	A	0.0260
184	L	A	0.3096
185	R	A	-1.7774
186	S	A	-1.8953
187	K	A	-2.9308
188	H	A	-2.9726
189	G	A	-2.7223
190	E	A	-3.3290
191	K	A	-2.7029
192	A	A	-1.1879
193	P	A	-0.4173
194	M	A	0.3611
195	T	A	-0.3278
196	S	A	-0.9283
197	R	A	-1.9796
198	S	A	-1.3028
199	T	A	-0.7490
200	S	A	-0.5266
201	T	A	-0.0135
202	W	A	0.5402
203	R	A	-0.7487
204	I	A	0.3525
205	P	A	-0.8746
206	S	A	-1.8803
207	R	A	-3.4553
208	K	A	-3.8852
209	R	A	-3.6209
210	R	A	-2.6441
211	F	A	0.0680
212	S	A	-0.4691
213	S	A	-0.2239
214	S	A	-0.5270
215	D	A	-1.3164
216	F	A	0.6643
217	S	A	-0.4093
218	D	A	-1.1596
219	L	A	0.3765
220	S	A	-0.9598
221	N	A	-2.0560
222	G	A	-2.0726
223	E	A	-3.0712
224	E	A	-2.7788
225	L	A	-0.9007
226	Q	A	-1.9898
227	E	A	-2.1029
228	T	A	-0.7920
229	C	A	-0.1151
230	S	A	-0.0649
231	S	A	-0.0112
232	S	A	-0.1934
233	L	A	0.0004
234	R	A	-2.0917
235	R	A	-2.4211

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	-0.5378	6.1337
4.5	-0.6846	6.06
5.0	-0.8759	5.9529
5.5	-1.0757	5.8303
6.0	-1.2482	5.7113
6.5	-1.3667	5.6152
7.0	-1.4264	5.5562
7.5	-1.4457	5.5294
8.0	-1.4446	5.5195
8.5	-1.431	5.5162
9.0	-1.404	5.5151