Project name: d8e12c88afb7a43

Chain sequence(s)	A: MVDNKFNKEMRNAYWEIALLPNLNNQQKRAFIRSLYDDPSQSANLLAEAKKLNDAQAPKGGSGPAPAPAPAPAPAPAPAPAGGSGEIKKMLEKAIKKVKEMLEKMIKEIKCMLENGEDSEKILKKAKEMAEKILKMVIELAEKILCKAGNEEIKKMLEKAIKKVKEMLEKMIKEIKCMLENGEDSEKILKKAKEMAEKILKMVIELAEKILCKGSGSGSGSGSGSLPETGGS
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                                          (00:13:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d8e12c88afb7a43/tmp/folded.pdb                (00:13:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:39)

• Minimal score value: -4.3335
• Maximal score value: 0.9964
• Average score: -1.807
• Total score value: -419.2129

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	0.9964
2	V	A	0.6795
3	D	A	-2.0613
4	N	A	-3.1367
5	K	A	-3.3436
6	F	A	-2.6498
7	N	A	-3.7219
8	K	A	-4.2774
9	E	A	-3.3737
10	M	A	-2.5318
11	R	A	-2.8313
12	N	A	-2.3707
13	A	A	0.0000
14	Y	A	-1.0435
15	W	A	-0.4783
16	E	A	-0.7031
17	I	A	0.0000
18	A	A	-0.3118
19	L	A	0.9204
20	L	A	-0.3700
21	P	A	-0.7757
22	N	A	-1.3328
23	L	A	0.0000
24	N	A	-2.8648
25	N	A	-3.2019
26	Q	A	-3.1182
27	Q	A	-2.6353
28	K	A	-2.6824
29	R	A	-3.5250
30	A	A	-2.2844
31	F	A	0.0000
32	I	A	0.0000
33	R	A	-3.0549
34	S	A	-2.3679
35	L	A	0.0000
36	Y	A	-1.8497
37	D	A	-3.0539
38	D	A	-2.9058
39	P	A	-2.1627
40	S	A	-1.7732
41	Q	A	-1.9802
42	S	A	0.0000
43	A	A	-1.2980
44	N	A	-1.9336
45	L	A	0.0000
46	L	A	-1.5333
47	A	A	-2.0946
48	E	A	-3.0672
49	A	A	0.0000
50	K	A	-2.9619
51	K	A	-3.3010
52	L	A	-1.9510
53	N	A	-2.4626
54	D	A	-3.1871
55	A	A	-1.8570
56	Q	A	-1.9150
57	A	A	-1.8434
58	P	A	-1.7366
59	K	A	-2.4467
60	G	A	-1.6953
61	G	A	-1.3577
62	S	A	-1.0022
63	G	A	-0.9052
64	P	A	-0.6222
65	A	A	-0.3941
66	P	A	-0.3132
67	A	A	-0.2369
68	P	A	-0.1312
69	A	A	-0.0746
70	P	A	-0.3164
71	A	A	-0.0802
72	P	A	-0.2713
73	A	A	-0.2172
74	P	A	-0.4637
75	A	A	-0.2899
76	P	A	-0.7224
77	A	A	-0.4663
78	P	A	-0.7925
79	A	A	-0.4368
80	P	A	-0.8761
81	A	A	-0.5110
82	G	A	-0.9058
83	G	A	-1.6085
84	S	A	-1.5673
85	G	A	-2.1184
86	E	A	-3.2259
87	I	A	-2.7118
88	K	A	-3.6485
89	K	A	-3.9823
90	M	A	-2.9742
91	L	A	0.0000
92	E	A	-4.3335
93	K	A	-4.0028
94	A	A	0.0000
95	I	A	-2.6236
96	K	A	-3.5919
97	K	A	-3.4847
98	V	A	0.0000
99	K	A	-3.5277
100	E	A	-3.5432
101	M	A	-2.6727
102	L	A	0.0000
103	E	A	-4.1522
104	K	A	-3.4918
105	M	A	0.0000
106	I	A	-2.6973
107	K	A	-3.1836
108	E	A	-2.4487
109	I	A	0.0000
110	K	A	-2.4460
111	C	A	-1.5379
112	M	A	0.0000
113	L	A	-2.6371
114	E	A	-2.9844
115	N	A	-2.7691
116	G	A	-2.3796
117	E	A	-3.0051
118	D	A	-3.5372
119	S	A	-3.1858
120	E	A	-3.8755
121	K	A	-3.4753
122	I	A	0.0000
123	L	A	0.0000
124	K	A	-3.8038
125	K	A	-3.0365
126	A	A	0.0000
127	K	A	-3.6458
128	E	A	-3.4656
129	M	A	0.0000
130	A	A	0.0000
131	E	A	-3.7951
132	K	A	-2.8372
133	I	A	0.0000
134	L	A	-2.1041
135	K	A	-2.6762
136	M	A	-1.8817
137	V	A	0.0000
138	I	A	-1.7338
139	E	A	-2.7413
140	L	A	-1.7635
141	A	A	0.0000
142	E	A	-2.9830
143	K	A	-2.3239
144	I	A	0.0000
145	L	A	-1.6291
146	C	A	-0.7103
147	K	A	-1.1630
148	A	A	-1.3821
149	G	A	-1.2838
150	N	A	-2.7247
151	E	A	-3.7825
152	E	A	-4.1310
153	I	A	0.0000
154	K	A	-4.0762
155	K	A	-4.2687
156	M	A	-3.1210
157	L	A	0.0000
158	E	A	-3.9115
159	K	A	-3.7865
160	A	A	0.0000
161	I	A	-2.4782
162	K	A	-3.4157
163	K	A	-3.3543
164	V	A	0.0000
165	K	A	-3.5570
166	E	A	-3.6197
167	M	A	-2.6097
168	L	A	0.0000
169	E	A	-3.6439
170	K	A	-3.2184
171	M	A	0.0000
172	I	A	-2.4229
173	K	A	-2.8949
174	E	A	-2.1846
175	I	A	0.0000
176	K	A	-2.4588
177	C	A	-1.4106
178	M	A	0.0000
179	L	A	-2.6010
180	E	A	-2.9492
181	N	A	-2.7718
182	G	A	-2.4148
183	E	A	-3.1146
184	D	A	-3.6093
185	S	A	-3.2438
186	E	A	-3.9369
187	K	A	-3.5691
188	I	A	0.0000
189	L	A	0.0000
190	K	A	-3.8524
191	K	A	-3.1744
192	A	A	0.0000
193	K	A	-3.9841
194	E	A	-3.8698
195	M	A	0.0000
196	A	A	0.0000
197	E	A	-4.0128
198	K	A	-2.9999
199	I	A	0.0000
200	L	A	-2.2099
201	K	A	-2.7436
202	M	A	-1.9434
203	V	A	0.0000
204	I	A	-1.9404
205	E	A	-2.7838
206	L	A	0.0000
207	A	A	0.0000
208	E	A	-3.2100
209	K	A	-2.5857
210	I	A	0.0000
211	L	A	-1.7619
212	C	A	-1.2612
213	K	A	-2.5217
214	G	A	-1.7923
215	S	A	-1.0694
216	G	A	-1.2888
217	S	A	-1.1122
218	G	A	-1.1114
219	S	A	-0.9820
220	G	A	-1.1317
221	S	A	-1.0203
222	G	A	-1.1340
223	S	A	-0.6568
224	G	A	-0.4691
225	S	A	-0.1702
226	L	A	0.6172
227	P	A	-0.5948
228	E	A	-1.7739
229	T	A	-1.1653
230	G	A	-1.3749
231	G	A	-1.0637
232	S	A	-0.5510

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	-1.5931	3.969
4.5	-1.7109	3.969
5.0	-1.8644	3.969
5.5	-2.0166	3.969
6.0	-2.1199	3.969
6.5	-2.1378	3.969
7.0	-2.0668	3.969
7.5	-1.932	3.969
8.0	-1.7628	3.969
8.5	-1.5755	3.969
9.0	-1.3768	3.969